Input file information
echo
start
memory heap 1000 mb stack 1000 mb global 2000 mb
geometry units angstroms
symmetry c1
H -5.7746000000000 13.2477170000000 -6.1913950000000
C -4.6849480000000 13.2477170000000 -6.1638710000000
C -4.1510450000000 11.9642310000000 -5.5213770000000
H -4.3646710000000 14.1277550000000 -5.6055000000000
H -4.3248440000000 13.3519620000000 -7.1878310000000
H -4.5114560000000 11.8601100000000 -4.4976790000000
H -3.0610490000000 11.9642600000000 -5.4936960000000
C -4.5994470000000 10.7324720000000 -6.3026470000000
C -4.0654340000000 9.4491190000000 -5.6599790000000
H -4.2395910000000 10.8367990000000 -7.3265800000000
H -5.6895430000000 10.7324530000000 -6.3296040000000
H -2.9754980000000 9.4495130000000 -5.6329060000000
H -4.3856840000000 8.5689970000000 -6.2182630000000
C -4.5688260000000 9.3031340000000 -4.2268140000000
C -4.0346940000000 8.0197270000000 -3.5843530000000
H -5.6588240000000 9.3033530000000 -4.2537200000000
H -4.2478610000000 10.1831800000000 -3.6686570000000
H -4.3555270000000 7.1399910000000 -4.1427670000000
H -4.3944710000000 7.9153130000000 -2.5603830000000
C -2.5091540000000 8.0192130000000 -3.5468690000000
C -1.9752520000000 6.7357270000000 -2.9043760000000
H -2.1881900000000 8.8992990000000 -2.9889720000000
H -2.1497190000000 8.1230410000000 -4.5711070000000
H -2.3349940000000 6.6320220000000 -1.8804000000000
H -0.8852370000000 6.7353880000000 -2.8774450000000
C -2.4246150000000 5.5038990000000 -3.6849830000000
C -1.8906030000000 4.2205460000000 -3.0423160000000
H -2.0654280000000 5.6078090000000 -4.7091940000000
H -3.5147300000000 5.5042470000000 -3.7111910000000
H -0.8006480000000 4.2205720000000 -3.0159930000000
H -2.2115400000000 3.3403740000000 -3.6001270000000
C -2.3930580000000 4.0751440000000 -1.6087630000000
C -1.8589260000000 2.7917370000000 -0.9663030000000
H -3.4830750000000 4.0757310000000 -1.6349200000000
H -2.0714060000000 4.9552390000000 -1.0510800000000
H -2.1804460000000 1.9119520000000 -1.5242430000000
H -2.2180340000000 2.6877400000000 0.0579450000000
C -0.3333620000000 2.7907080000000 -0.9298680000000
C 0.2005410000000 1.5072220000000 -0.2873740000000
H -0.0117110000000 3.6708440000000 -0.3724440000000
H 0.0254040000000 2.8941190000000 -1.9543830000000
H -0.1585330000000 1.4039350000000 0.7368780000000
H 1.2905740000000 1.5065150000000 -0.2611940000000
C -0.2497840000000 0.2753260000000 -1.0673200000000
C 0.2842290000000 -1.0080270000000 -0.4246520000000
H 0.1087340000000 0.3788180000000 -2.0918070000000
H -1.3399160000000 0.2760420000000 -1.0927780000000
H 1.3742020000000 -1.0083700000000 -0.3990790000000
H -0.0373960000000 -1.8882480000000 -0.9819910000000
C -0.2172900000000 -1.1528450000000 1.0092870000000
C 0.3168420000000 -2.4362520000000 1.6517480000000
H -1.3073240000000 -1.1518910000000 0.9838810000000
H 0.1050490000000 -0.2727020000000 1.5664970000000
H -0.0053650000000 -3.3160870000000 1.0942810000000
H -0.0415970000000 -2.5398330000000 2.6762720000000
C 1.8424310000000 -2.4377970000000 1.6871330000000
C 2.3763330000000 -3.7212830000000 2.3296270000000
H 2.1647680000000 -1.5576130000000 2.2440840000000
H 2.2005270000000 -2.3348030000000 0.6623420000000
H 2.0179290000000 -3.8241540000000 3.3541550000000
H 3.4663830000000 -3.7223580000000 2.3550580000000
C 1.9250470000000 -4.9532480000000 1.5503440000000
C 2.4590600000000 -6.2366000000000 2.1930120000000
H 2.2828960000000 -4.8501710000000 0.5255810000000
H 0.8348980000000 -4.9521620000000 1.5256360000000
H 3.5490500000000 -6.2373110000000 2.2178350000000
H 2.1367490000000 -7.1168700000000 1.6361470000000
C 1.9584780000000 -6.3808350000000 3.6273380000000
C 2.4926100000000 -7.6642420000000 4.2697980000000
H 0.8684280000000 -6.3795120000000 3.6026810000000
H 2.2815040000000 -5.5006440000000 4.1840740000000
H 2.1697170000000 -8.5441250000000 3.7128050000000
H 2.1348410000000 -7.7674060000000 5.2945980000000
C 4.0182230000000 -7.6663030000000 4.3041340000000
C 4.5521250000000 -8.9497890000000 4.9466280000000
H 4.3412470000000 -6.7860700000000 4.8606110000000
H 4.3756490000000 -7.5637250000000 3.2790670000000
H 4.1943900000000 -9.0522420000000 5.9714320000000
H 5.6421920000000 -8.9512320000000 4.9713090000000
C 4.0998790000000 -10.1818200000000 4.1680090000000
C 4.6338920000000 -11.4651730000000 4.8106760000000
H 4.4570580000000 -10.0791610000000 3.1429700000000
H 3.0097130000000 -10.1803670000000 4.1440510000000
H 5.7238980000000 -11.4662520000000 4.8347500000000
H 4.3108950000000 -12.3454910000000 4.2542850000000
C 4.1342480000000 -11.6088250000000 6.2453870000000
C 4.6683790000000 -12.8922320000000 6.8878480000000
H 3.0441800000000 -11.6071340000000 6.2214800000000
H 4.4579590000000 -10.7285860000000 6.8016490000000
H 4.3447990000000 -13.7721630000000 6.3313290000000
H 4.3112800000000 -12.9949800000000 7.9129240000000
H 5.7581180000000 -12.8940720000000 6.9116240000000
end
basis
C library 6-31g**
H library 6-31g**
end
dft
xc B3LYP
end
cosmo
dielec 78.4
rsolv 0.5
lineq 0
end
property
shielding
end
task dft property
Output file information:
argument 1 = 15-mer-polyethylene.nw
======================== echo of input deck ========================
echo
start
memory heap 1000 mb stack 1000 mb global 2000 mb
geometry units angstroms
symmetry c1
H -5.7746000000000 13.2477170000000 -6.1913950000000
C -4.6849480000000 13.2477170000000 -6.1638710000000
C -4.1510450000000 11.9642310000000 -5.5213770000000
H -4.3646710000000 14.1277550000000 -5.6055000000000
H -4.3248440000000 13.3519620000000 -7.1878310000000
H -4.5114560000000 11.8601100000000 -4.4976790000000
H -3.0610490000000 11.9642600000000 -5.4936960000000
C -4.5994470000000 10.7324720000000 -6.3026470000000
C -4.0654340000000 9.4491190000000 -5.6599790000000
H -4.2395910000000 10.8367990000000 -7.3265800000000
H -5.6895430000000 10.7324530000000 -6.3296040000000
H -2.9754980000000 9.4495130000000 -5.6329060000000
H -4.3856840000000 8.5689970000000 -6.2182630000000
C -4.5688260000000 9.3031340000000 -4.2268140000000
C -4.0346940000000 8.0197270000000 -3.5843530000000
H -5.6588240000000 9.3033530000000 -4.2537200000000
H -4.2478610000000 10.1831800000000 -3.6686570000000
H -4.3555270000000 7.1399910000000 -4.1427670000000
H -4.3944710000000 7.9153130000000 -2.5603830000000
C -2.5091540000000 8.0192130000000 -3.5468690000000
C -1.9752520000000 6.7357270000000 -2.9043760000000
H -2.1881900000000 8.8992990000000 -2.9889720000000
H -2.1497190000000 8.1230410000000 -4.5711070000000
H -2.3349940000000 6.6320220000000 -1.8804000000000
H -0.8852370000000 6.7353880000000 -2.8774450000000
C -2.4246150000000 5.5038990000000 -3.6849830000000
C -1.8906030000000 4.2205460000000 -3.0423160000000
H -2.0654280000000 5.6078090000000 -4.7091940000000
H -3.5147300000000 5.5042470000000 -3.7111910000000
H -0.8006480000000 4.2205720000000 -3.0159930000000
H -2.2115400000000 3.3403740000000 -3.6001270000000
C -2.3930580000000 4.0751440000000 -1.6087630000000
C -1.8589260000000 2.7917370000000 -0.9663030000000
H -3.4830750000000 4.0757310000000 -1.6349200000000
H -2.0714060000000 4.9552390000000 -1.0510800000000
H -2.1804460000000 1.9119520000000 -1.5242430000000
H -2.2180340000000 2.6877400000000 0.0579450000000
C -0.3333620000000 2.7907080000000 -0.9298680000000
C 0.2005410000000 1.5072220000000 -0.2873740000000
H -0.0117110000000 3.6708440000000 -0.3724440000000
H 0.0254040000000 2.8941190000000 -1.9543830000000
H -0.1585330000000 1.4039350000000 0.7368780000000
H 1.2905740000000 1.5065150000000 -0.2611940000000
C -0.2497840000000 0.2753260000000 -1.0673200000000
C 0.2842290000000 -1.0080270000000 -0.4246520000000
H 0.1087340000000 0.3788180000000 -2.0918070000000
H -1.3399160000000 0.2760420000000 -1.0927780000000
H 1.3742020000000 -1.0083700000000 -0.3990790000000
H -0.0373960000000 -1.8882480000000 -0.9819910000000
C -0.2172900000000 -1.1528450000000 1.0092870000000
C 0.3168420000000 -2.4362520000000 1.6517480000000
H -1.3073240000000 -1.1518910000000 0.9838810000000
H 0.1050490000000 -0.2727020000000 1.5664970000000
H -0.0053650000000 -3.3160870000000 1.0942810000000
H -0.0415970000000 -2.5398330000000 2.6762720000000
C 1.8424310000000 -2.4377970000000 1.6871330000000
C 2.3763330000000 -3.7212830000000 2.3296270000000
H 2.1647680000000 -1.5576130000000 2.2440840000000
H 2.2005270000000 -2.3348030000000 0.6623420000000
H 2.0179290000000 -3.8241540000000 3.3541550000000
H 3.4663830000000 -3.7223580000000 2.3550580000000
C 1.9250470000000 -4.9532480000000 1.5503440000000
C 2.4590600000000 -6.2366000000000 2.1930120000000
H 2.2828960000000 -4.8501710000000 0.5255810000000
H 0.8348980000000 -4.9521620000000 1.5256360000000
H 3.5490500000000 -6.2373110000000 2.2178350000000
H 2.1367490000000 -7.1168700000000 1.6361470000000
C 1.9584780000000 -6.3808350000000 3.6273380000000
C 2.4926100000000 -7.6642420000000 4.2697980000000
H 0.8684280000000 -6.3795120000000 3.6026810000000
H 2.2815040000000 -5.5006440000000 4.1840740000000
H 2.1697170000000 -8.5441250000000 3.7128050000000
H 2.1348410000000 -7.7674060000000 5.2945980000000
C 4.0182230000000 -7.6663030000000 4.3041340000000
C 4.5521250000000 -8.9497890000000 4.9466280000000
H 4.3412470000000 -6.7860700000000 4.8606110000000
H 4.3756490000000 -7.5637250000000 3.2790670000000
H 4.1943900000000 -9.0522420000000 5.9714320000000
H 5.6421920000000 -8.9512320000000 4.9713090000000
C 4.0998790000000 -10.1818200000000 4.1680090000000
C 4.6338920000000 -11.4651730000000 4.8106760000000
H 4.4570580000000 -10.0791610000000 3.1429700000000
H 3.0097130000000 -10.1803670000000 4.1440510000000
H 5.7238980000000 -11.4662520000000 4.8347500000000
H 4.3108950000000 -12.3454910000000 4.2542850000000
C 4.1342480000000 -11.6088250000000 6.2453870000000
C 4.6683790000000 -12.8922320000000 6.8878480000000
H 3.0441800000000 -11.6071340000000 6.2214800000000
H 4.4579590000000 -10.7285860000000 6.8016490000000
H 4.3447990000000 -13.7721630000000 6.3313290000000
H 4.3112800000000 -12.9949800000000 7.9129240000000
H 5.7581180000000 -12.8940720000000 6.9116240000000
end
basis
C library 6-31g**
H library 6-31g**
end
dft
xc B3LYP
end
cosmo
dielec 78.4
rsolv 0.5
lineq 0
end
property
shielding
end
task dft property
====================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2017
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 = bolt-3-7.local
program = /nfs/utils/bin/nwchem
date = Wed Oct 31 01:55:00 2018
compiled = Thu_Jul_12_13:24:00_2018
source = /scr/nwchem-6.8
nwchem branch = 6.8
nwchem revision = v6.8-47-gdf6c956
ga revision = ga-5.6.3
use scalapack = T
input = 15-mer-polyethylene.nw
prefix = 15-mer-polyethylene.
data base = ./15-mer-polyethylene.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 131071998 doubles = 1000.0 Mbytes
stack = 131071995 doubles = 1000.0 Mbytes
global = 262144000 doubles = 2000.0 Mbytes (distinct from heap & stack)
total = 524287993 doubles = 4000.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Turning off AUTOSYM since
SYMMETRY directive was detected!
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 -5.77472148 13.25018286 -6.18641783
2 C 6.0000 -4.68506948 13.25018286 -6.15889383
3 C 6.0000 -4.15116648 11.96669686 -5.51639983
4 H 1.0000 -4.36479248 14.13022086 -5.60052283
5 H 1.0000 -4.32496548 13.35442786 -7.18285383
6 H 1.0000 -4.51157748 11.86257586 -4.49270183
7 H 1.0000 -3.06117048 11.96672586 -5.48871883
8 C 6.0000 -4.59956848 10.73493786 -6.29766983
9 C 6.0000 -4.06555548 9.45158486 -5.65500183
10 H 1.0000 -4.23971248 10.83926486 -7.32160283
11 H 1.0000 -5.68966448 10.73491886 -6.32462683
12 H 1.0000 -2.97561948 9.45197886 -5.62792883
13 H 1.0000 -4.38580548 8.57146286 -6.21328583
14 C 6.0000 -4.56894748 9.30559986 -4.22183683
15 C 6.0000 -4.03481548 8.02219286 -3.57937583
16 H 1.0000 -5.65894548 9.30581886 -4.24874283
17 H 1.0000 -4.24798248 10.18564586 -3.66367983
18 H 1.0000 -4.35564848 7.14245686 -4.13778983
19 H 1.0000 -4.39459248 7.91777886 -2.55540583
20 C 6.0000 -2.50927548 8.02167886 -3.54189183
21 C 6.0000 -1.97537348 6.73819286 -2.89939883
22 H 1.0000 -2.18831148 8.90176486 -2.98399483
23 H 1.0000 -2.14984048 8.12550686 -4.56612983
24 H 1.0000 -2.33511548 6.63448786 -1.87542283
25 H 1.0000 -0.88535848 6.73785386 -2.87246783
26 C 6.0000 -2.42473648 5.50636486 -3.68000583
27 C 6.0000 -1.89072448 4.22301186 -3.03733883
28 H 1.0000 -2.06554948 5.61027486 -4.70421683
29 H 1.0000 -3.51485148 5.50671286 -3.70621383
30 H 1.0000 -0.80076948 4.22303786 -3.01101583
31 H 1.0000 -2.21166148 3.34283986 -3.59514983
32 C 6.0000 -2.39317948 4.07760986 -1.60378583
33 C 6.0000 -1.85904748 2.79420286 -0.96132583
34 H 1.0000 -3.48319648 4.07819686 -1.62994283
35 H 1.0000 -2.07152748 4.95770486 -1.04610283
36 H 1.0000 -2.18056748 1.91441786 -1.51926583
37 H 1.0000 -2.21815548 2.69020586 0.06292217
38 C 6.0000 -0.33348348 2.79317386 -0.92489083
39 C 6.0000 0.20041952 1.50968786 -0.28239683
40 H 1.0000 -0.01183248 3.67330986 -0.36746683
41 H 1.0000 0.02528252 2.89658486 -1.94940583
42 H 1.0000 -0.15865448 1.40640086 0.74185517
43 H 1.0000 1.29045252 1.50898086 -0.25621683
44 C 6.0000 -0.24990548 0.27779186 -1.06234283
45 C 6.0000 0.28410752 -1.00556114 -0.41967483
46 H 1.0000 0.10861252 0.38128386 -2.08682983
47 H 1.0000 -1.34003748 0.27850786 -1.08780083
48 H 1.0000 1.37408052 -1.00590414 -0.39410183
49 H 1.0000 -0.03751748 -1.88578214 -0.97701383
50 C 6.0000 -0.21741148 -1.15037914 1.01426417
51 C 6.0000 0.31672052 -2.43378614 1.65672517
52 H 1.0000 -1.30744548 -1.14942514 0.98885817
53 H 1.0000 0.10492752 -0.27023614 1.57147417
54 H 1.0000 -0.00548648 -3.31362114 1.09925817
55 H 1.0000 -0.04171848 -2.53736714 2.68124917
56 C 6.0000 1.84230952 -2.43533114 1.69211017
57 C 6.0000 2.37621152 -3.71881714 2.33460417
58 H 1.0000 2.16464652 -1.55514714 2.24906117
59 H 1.0000 2.20040552 -2.33233714 0.66731917
60 H 1.0000 2.01780752 -3.82168814 3.35913217
61 H 1.0000 3.46626152 -3.71989214 2.36003517
62 C 6.0000 1.92492552 -4.95078214 1.55532117
63 C 6.0000 2.45893852 -6.23413414 2.19798917
64 H 1.0000 2.28277452 -4.84770514 0.53055817
65 H 1.0000 0.83477652 -4.94969614 1.53061317
66 H 1.0000 3.54892852 -6.23484514 2.22281217
67 H 1.0000 2.13662752 -7.11440414 1.64112417
68 C 6.0000 1.95835652 -6.37836914 3.63231517
69 C 6.0000 2.49248852 -7.66177614 4.27477517
70 H 1.0000 0.86830652 -6.37704614 3.60765817
71 H 1.0000 2.28138252 -5.49817814 4.18905117
72 H 1.0000 2.16959552 -8.54165914 3.71778217
73 H 1.0000 2.13471952 -7.76494014 5.29957517
74 C 6.0000 4.01810152 -7.66383714 4.30911117
75 C 6.0000 4.55200352 -8.94732314 4.95160517
76 H 1.0000 4.34112552 -6.78360414 4.86558817
77 H 1.0000 4.37552752 -7.56125914 3.28404417
78 H 1.0000 4.19426852 -9.04977614 5.97640917
79 H 1.0000 5.64207052 -8.94876614 4.97628617
80 C 6.0000 4.09975752 -10.17935414 4.17298617
81 C 6.0000 4.63377052 -11.46270714 4.81565317
82 H 1.0000 4.45693652 -10.07669514 3.14794717
83 H 1.0000 3.00959152 -10.17790114 4.14902817
84 H 1.0000 5.72377652 -11.46378614 4.83972717
85 H 1.0000 4.31077352 -12.34302514 4.25926217
86 C 6.0000 4.13412652 -11.60635914 6.25036417
87 C 6.0000 4.66825752 -12.88976614 6.89282517
88 H 1.0000 3.04405852 -11.60466814 6.22645717
89 H 1.0000 4.45783752 -10.72612014 6.80662617
90 H 1.0000 4.34467752 -13.76969714 6.33630617
91 H 1.0000 4.31115852 -12.99251414 7.91790117
92 H 1.0000 5.75799652 -12.89160614 6.91660117
Atomic Mass
-----------
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 2596.7851235411
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 1.09000
2 Stretch 2 3 1.53140
3 Stretch 2 4 1.09033
4 Stretch 2 5 1.09043
5 Stretch 3 6 1.09027
6 Stretch 3 7 1.09035
7 Stretch 3 8 1.52600
8 Stretch 8 9 1.53140
9 Stretch 8 10 1.09033
10 Stretch 8 11 1.09043
11 Stretch 9 12 1.09027
12 Stretch 9 13 1.09035
13 Stretch 9 14 1.52600
14 Stretch 14 15 1.53140
15 Stretch 14 16 1.09033
16 Stretch 14 17 1.09043
17 Stretch 15 18 1.09027
18 Stretch 15 19 1.09035
19 Stretch 15 20 1.52600
20 Stretch 20 21 1.53140
21 Stretch 20 22 1.09033
22 Stretch 20 23 1.09043
23 Stretch 21 24 1.09027
24 Stretch 21 25 1.09035
25 Stretch 21 26 1.52600
26 Stretch 26 27 1.53140
27 Stretch 26 28 1.09033
28 Stretch 26 29 1.09043
29 Stretch 27 30 1.09027
30 Stretch 27 31 1.09035
31 Stretch 27 32 1.52600
32 Stretch 32 33 1.53140
33 Stretch 32 34 1.09033
34 Stretch 32 35 1.09043
35 Stretch 33 36 1.09027
36 Stretch 33 37 1.09035
37 Stretch 33 38 1.52600
38 Stretch 38 39 1.53140
39 Stretch 38 40 1.09033
40 Stretch 38 41 1.09043
41 Stretch 39 42 1.09027
42 Stretch 39 43 1.09035
43 Stretch 39 44 1.52600
44 Stretch 44 45 1.53140
45 Stretch 44 46 1.09033
46 Stretch 44 47 1.09043
47 Stretch 45 48 1.09027
48 Stretch 45 49 1.09035
49 Stretch 45 50 1.52600
50 Stretch 50 51 1.53140
51 Stretch 50 52 1.09033
52 Stretch 50 53 1.09043
53 Stretch 51 54 1.09027
54 Stretch 51 55 1.09035
55 Stretch 51 56 1.52600
56 Stretch 56 57 1.53140
57 Stretch 56 58 1.09033
58 Stretch 56 59 1.09043
59 Stretch 57 60 1.09027
60 Stretch 57 61 1.09035
61 Stretch 57 62 1.52600
62 Stretch 62 63 1.53140
63 Stretch 62 64 1.09033
64 Stretch 62 65 1.09043
65 Stretch 63 66 1.09027
66 Stretch 63 67 1.09035
67 Stretch 63 68 1.52600
68 Stretch 68 69 1.53140
69 Stretch 68 70 1.09033
70 Stretch 68 71 1.09043
71 Stretch 69 72 1.09027
72 Stretch 69 73 1.09035
73 Stretch 69 74 1.52600
74 Stretch 74 75 1.53140
75 Stretch 74 76 1.09033
76 Stretch 74 77 1.09043
77 Stretch 75 78 1.09027
78 Stretch 75 79 1.09035
79 Stretch 75 80 1.52600
80 Stretch 80 81 1.53140
81 Stretch 80 82 1.09033
82 Stretch 80 83 1.09043
83 Stretch 81 84 1.09027
84 Stretch 81 85 1.09035
85 Stretch 81 86 1.52600
86 Stretch 86 87 1.53140
87 Stretch 86 88 1.09033
88 Stretch 86 89 1.09043
89 Stretch 87 90 1.09027
90 Stretch 87 91 1.09035
91 Stretch 87 92 1.09000
92 Bend 1 2 3 111.04617
93 Bend 1 2 4 107.85329
94 Bend 1 2 5 107.84380
95 Bend 2 3 6 111.02155
96 Bend 2 3 7 111.04823
97 Bend 2 3 8 111.05528
98 Bend 3 2 4 111.05112
99 Bend 3 2 5 111.03645
100 Bend 3 8 9 111.04611
101 Bend 3 8 10 107.85328
102 Bend 3 8 11 107.84375
103 Bend 4 2 5 107.86211
104 Bend 6 3 7 107.85616
105 Bend 6 3 8 107.84778
106 Bend 7 3 8 107.86442
107 Bend 8 9 12 111.02157
108 Bend 8 9 13 111.04819
109 Bend 8 9 14 111.05530
110 Bend 9 8 10 111.05115
111 Bend 9 8 11 111.03649
112 Bend 9 14 15 111.04614
113 Bend 9 14 16 107.85333
114 Bend 9 14 17 107.84377
115 Bend 10 8 11 107.86216
116 Bend 12 9 13 107.85622
117 Bend 12 9 14 107.84776
118 Bend 13 9 14 107.86439
119 Bend 14 15 18 111.02154
120 Bend 14 15 19 111.04817
121 Bend 14 15 20 111.05529
122 Bend 15 14 16 111.05116
123 Bend 15 14 17 111.03646
124 Bend 15 20 21 111.04612
125 Bend 15 20 22 107.85332
126 Bend 15 20 23 107.84379
127 Bend 16 14 17 107.86207
128 Bend 18 15 19 107.85624
129 Bend 18 15 20 107.84776
130 Bend 19 15 20 107.86442
131 Bend 20 21 24 111.02159
132 Bend 20 21 25 111.04821
133 Bend 20 21 26 111.05537
134 Bend 21 20 22 111.05117
135 Bend 21 20 23 111.03645
136 Bend 21 26 27 111.04621
137 Bend 21 26 28 107.85326
138 Bend 21 26 29 107.84380
139 Bend 22 20 23 107.86208
140 Bend 24 21 25 107.85614
141 Bend 24 21 26 107.84771
142 Bend 25 21 26 107.86439
143 Bend 26 27 30 111.02154
144 Bend 26 27 31 111.04827
145 Bend 26 27 32 111.05533
146 Bend 27 26 28 111.05115
147 Bend 27 26 29 111.03643
148 Bend 27 32 33 111.04615
149 Bend 27 32 34 107.85324
150 Bend 27 32 35 107.84373
151 Bend 28 26 29 107.86208
152 Bend 30 27 31 107.85619
153 Bend 30 27 32 107.84772
154 Bend 31 27 32 107.86436
155 Bend 32 33 36 111.02160
156 Bend 32 33 37 111.04816
157 Bend 32 33 38 111.05531
158 Bend 33 32 34 111.05119
159 Bend 33 32 35 111.03652
160 Bend 33 38 39 111.04616
161 Bend 33 38 40 107.85332
162 Bend 33 38 41 107.84377
163 Bend 34 32 35 107.86210
164 Bend 36 33 37 107.85621
165 Bend 36 33 38 107.84777
166 Bend 37 33 38 107.86437
167 Bend 38 39 42 111.02153
168 Bend 38 39 43 111.04822
169 Bend 38 39 44 111.05528
170 Bend 39 38 40 111.05116
171 Bend 39 38 41 111.03645
172 Bend 39 44 45 111.04611
173 Bend 39 44 46 107.85333
174 Bend 39 44 47 107.84383
175 Bend 40 38 41 107.86207
176 Bend 42 39 43 107.85626
177 Bend 42 39 44 107.84775
178 Bend 43 39 44 107.86438
179 Bend 44 45 48 111.02161
180 Bend 44 45 49 111.04817
181 Bend 44 45 50 111.05531
182 Bend 45 44 46 111.05111
183 Bend 45 44 47 111.03645
184 Bend 45 50 51 111.04615
185 Bend 45 50 52 107.85334
186 Bend 45 50 53 107.84376
187 Bend 46 44 47 107.86210
188 Bend 48 45 49 107.85620
189 Bend 48 45 50 107.84775
190 Bend 49 45 50 107.86438
191 Bend 50 51 54 111.02159
192 Bend 50 51 55 111.04822
193 Bend 50 51 56 111.05532
194 Bend 51 50 52 111.05111
195 Bend 51 50 53 111.03644
196 Bend 51 56 57 111.04614
197 Bend 51 56 58 107.85326
198 Bend 51 56 59 107.84377
199 Bend 52 50 53 107.86213
200 Bend 54 51 55 107.85615
201 Bend 54 51 56 107.84772
202 Bend 55 51 56 107.86441
203 Bend 56 57 60 111.02159
204 Bend 56 57 61 111.04820
205 Bend 56 57 62 111.05532
206 Bend 57 56 58 111.05116
207 Bend 57 56 59 111.03647
208 Bend 57 62 63 111.04612
209 Bend 57 62 64 107.85322
210 Bend 57 62 65 107.84375
211 Bend 58 56 59 107.86213
212 Bend 60 57 61 107.85619
213 Bend 60 57 62 107.84770
214 Bend 61 57 62 107.86440
215 Bend 62 63 66 111.02160
216 Bend 62 63 67 111.04819
217 Bend 62 63 68 111.05533
218 Bend 63 62 64 111.05118
219 Bend 63 62 65 111.03653
220 Bend 63 68 69 111.04613
221 Bend 63 68 70 107.85329
222 Bend 63 68 71 107.84375
223 Bend 64 62 65 107.86212
224 Bend 66 63 67 107.85617
225 Bend 66 63 68 107.84775
226 Bend 67 63 68 107.86437
227 Bend 68 69 72 111.02161
228 Bend 68 69 73 111.04820
229 Bend 68 69 74 111.05535
230 Bend 69 68 70 111.05116
231 Bend 69 68 71 111.03644
232 Bend 69 74 75 111.04616
233 Bend 69 74 76 107.85328
234 Bend 69 74 77 107.84375
235 Bend 70 68 71 107.86215
236 Bend 72 69 73 107.85619
237 Bend 72 69 74 107.84769
238 Bend 73 69 74 107.86437
239 Bend 74 75 78 111.02152
240 Bend 74 75 79 111.04818
241 Bend 74 75 80 111.05531
242 Bend 75 74 76 111.05116
243 Bend 75 74 77 111.03651
244 Bend 75 80 81 111.04615
245 Bend 75 80 82 107.85331
246 Bend 75 80 83 107.84382
247 Bend 76 74 77 107.86208
248 Bend 78 75 79 107.85624
249 Bend 78 75 80 107.84776
250 Bend 79 75 80 107.86441
251 Bend 80 81 84 111.02158
252 Bend 80 81 85 111.04824
253 Bend 80 81 86 111.05530
254 Bend 81 80 82 111.05109
255 Bend 81 80 83 111.03644
256 Bend 81 86 87 111.04619
257 Bend 81 86 88 107.85330
258 Bend 81 86 89 107.84381
259 Bend 82 80 83 107.86213
260 Bend 84 81 85 107.85621
261 Bend 84 81 86 107.84769
262 Bend 85 81 86 107.86439
263 Bend 86 87 90 111.02157
264 Bend 86 87 91 111.04828
265 Bend 86 87 92 111.05527
266 Bend 87 86 88 111.05109
267 Bend 87 86 89 111.03644
268 Bend 88 86 89 107.86211
269 Bend 90 87 91 107.85617
270 Bend 90 87 92 107.84775
271 Bend 91 87 92 107.86437
272 Torsion 1 2 3 6 -60.00080
273 Torsion 1 2 3 7 -179.99178
274 Torsion 1 2 3 8 59.98432
275 Torsion 2 3 8 9 -180.00000
276 Torsion 2 3 8 10 58.11044
277 Torsion 2 3 8 11 -58.13480
278 Torsion 3 8 9 12 -60.00077
279 Torsion 3 8 9 13 -179.99181
280 Torsion 3 8 9 14 59.98434
281 Torsion 4 2 3 6 60.00490
282 Torsion 4 2 3 7 -59.98609
283 Torsion 4 2 3 8 179.99001
284 Torsion 5 2 3 6 -179.98475
285 Torsion 5 2 3 7 60.02426
286 Torsion 5 2 3 8 -59.99964
287 Torsion 6 3 8 9 -58.14498
288 Torsion 6 3 8 10 179.96546
289 Torsion 6 3 8 11 63.72022
290 Torsion 7 3 8 9 58.10109
291 Torsion 7 3 8 10 -63.78847
292 Torsion 7 3 8 11 179.96629
293 Torsion 8 9 14 15 180.00000
294 Torsion 8 9 14 16 58.11035
295 Torsion 8 9 14 17 -58.13482
296 Torsion 9 14 15 18 -60.00077
297 Torsion 9 14 15 19 -179.99182
298 Torsion 9 14 15 20 59.98432
299 Torsion 10 8 9 12 60.00490
300 Torsion 10 8 9 13 -59.98614
301 Torsion 10 8 9 14 179.99001
302 Torsion 11 8 9 12 -179.98464
303 Torsion 11 8 9 13 60.02431
304 Torsion 11 8 9 14 -59.99954
305 Torsion 12 9 14 15 -58.14498
306 Torsion 12 9 14 16 179.96539
307 Torsion 12 9 14 17 63.72022
308 Torsion 13 9 14 15 58.10113
309 Torsion 13 9 14 16 -63.78850
310 Torsion 13 9 14 17 179.96633
311 Torsion 14 15 20 21 -180.00000
312 Torsion 14 15 20 22 58.11041
313 Torsion 14 15 20 23 -58.13478
314 Torsion 15 20 21 24 -60.00083
315 Torsion 15 20 21 25 -179.99181
316 Torsion 15 20 21 26 59.98428
317 Torsion 16 14 15 18 60.00499
318 Torsion 16 14 15 19 -59.98606
319 Torsion 16 14 15 20 179.99007
320 Torsion 17 14 15 18 -179.98467
321 Torsion 17 14 15 19 60.02428
322 Torsion 17 14 15 20 -59.99959
323 Torsion 18 15 20 21 -58.14496
324 Torsion 18 15 20 22 179.96541
325 Torsion 18 15 20 23 63.72022
326 Torsion 19 15 20 21 58.10119
327 Torsion 19 15 20 22 -63.78844
328 Torsion 19 15 20 23 179.96637
329 Torsion 20 21 26 27 -180.00000
330 Torsion 20 21 26 28 58.11040
331 Torsion 20 21 26 29 -58.13477
332 Torsion 21 26 27 30 -60.00075
333 Torsion 21 26 27 31 -179.99181
334 Torsion 21 26 27 32 59.98431
335 Torsion 22 20 21 24 60.00492
336 Torsion 22 20 21 25 -59.98606
337 Torsion 22 20 21 26 179.99003
338 Torsion 23 20 21 24 -179.98473
339 Torsion 23 20 21 25 60.02430
340 Torsion 23 20 21 26 -59.99961
341 Torsion 24 21 26 27 -58.14491
342 Torsion 24 21 26 28 179.96549
343 Torsion 24 21 26 29 63.72032
344 Torsion 25 21 26 27 58.10108
345 Torsion 25 21 26 28 -63.78853
346 Torsion 25 21 26 29 179.96631
347 Torsion 26 27 32 33 -180.00000
348 Torsion 26 27 32 34 58.11040
349 Torsion 26 27 32 35 -58.13473
350 Torsion 27 32 33 36 -60.00078
351 Torsion 27 32 33 37 -179.99182
352 Torsion 27 32 33 38 59.98437
353 Torsion 28 26 27 30 60.00495
354 Torsion 28 26 27 31 -59.98610
355 Torsion 28 26 27 32 179.99002
356 Torsion 29 26 27 30 -179.98472
357 Torsion 29 26 27 31 60.02422
358 Torsion 29 26 27 32 -59.99966
359 Torsion 30 27 32 33 -58.14498
360 Torsion 30 27 32 34 179.96540
361 Torsion 30 27 32 35 63.72027
362 Torsion 31 27 32 33 58.10107
363 Torsion 31 27 32 34 -63.78855
364 Torsion 31 27 32 35 179.96631
365 Torsion 32 33 38 39 180.00000
366 Torsion 32 33 38 40 58.11034
367 Torsion 32 33 38 41 -58.13482
368 Torsion 33 38 39 42 -60.00078
369 Torsion 33 38 39 43 -179.99188
370 Torsion 33 38 39 44 59.98428
371 Torsion 34 32 33 36 60.00490
372 Torsion 34 32 33 37 -59.98614
373 Torsion 34 32 33 38 179.99005
374 Torsion 35 32 33 36 -179.98467
375 Torsion 35 32 33 37 60.02428
376 Torsion 35 32 33 38 -59.99952
377 Torsion 36 33 38 39 -58.14493
378 Torsion 36 33 38 40 179.96543
379 Torsion 36 33 38 41 63.72027
380 Torsion 37 33 38 39 58.10117
381 Torsion 37 33 38 40 -63.78847
382 Torsion 37 33 38 41 179.96637
383 Torsion 38 39 44 45 -180.00000
384 Torsion 38 39 44 46 58.11047
385 Torsion 38 39 44 47 -58.13477
386 Torsion 39 44 45 48 -60.00079
387 Torsion 39 44 45 49 -179.99183
388 Torsion 39 44 45 50 59.98434
389 Torsion 40 38 39 42 60.00498
390 Torsion 40 38 39 43 -59.98612
391 Torsion 40 38 39 44 179.99004
392 Torsion 41 38 39 42 -179.98469
393 Torsion 41 38 39 43 60.02421
394 Torsion 41 38 39 44 -59.99963
395 Torsion 42 39 44 45 -58.14501
396 Torsion 42 39 44 46 179.96544
397 Torsion 42 39 44 47 63.72020
398 Torsion 43 39 44 45 58.10114
399 Torsion 43 39 44 46 -63.78841
400 Torsion 43 39 44 47 179.96635
401 Torsion 44 45 50 51 180.00000
402 Torsion 44 45 50 52 58.11042
403 Torsion 44 45 50 53 -58.13483
404 Torsion 45 50 51 54 -60.00080
405 Torsion 45 50 51 55 -179.99180
406 Torsion 45 50 51 56 59.98429
407 Torsion 46 44 45 48 60.00492
408 Torsion 46 44 45 49 -59.98612
409 Torsion 46 44 45 50 179.99005
410 Torsion 47 44 45 48 -179.98475
411 Torsion 47 44 45 49 60.02422
412 Torsion 47 44 45 50 -59.99962
413 Torsion 48 45 50 51 -58.14491
414 Torsion 48 45 50 52 179.96551
415 Torsion 48 45 50 53 63.72027
416 Torsion 49 45 50 51 58.10117
417 Torsion 49 45 50 52 -63.78841
418 Torsion 49 45 50 53 179.96634
419 Torsion 50 51 56 57 -180.00000
420 Torsion 50 51 56 58 58.11044
421 Torsion 50 51 56 59 -58.13477
422 Torsion 51 56 57 60 -60.00076
423 Torsion 51 56 57 61 -179.99180
424 Torsion 51 56 57 62 59.98431
425 Torsion 52 50 51 54 60.00495
426 Torsion 52 50 51 55 -59.98605
427 Torsion 52 50 51 56 179.99004
428 Torsion 53 50 51 54 -179.98468
429 Torsion 53 50 51 55 60.02431
430 Torsion 53 50 51 56 -59.99959
431 Torsion 54 51 56 57 -58.14493
432 Torsion 54 51 56 58 179.96549
433 Torsion 54 51 56 59 63.72029
434 Torsion 55 51 56 57 58.10110
435 Torsion 55 51 56 58 -63.78848
436 Torsion 55 51 56 59 179.96631
437 Torsion 56 57 62 63 180.00000
438 Torsion 56 57 62 64 58.11042
439 Torsion 56 57 62 65 -58.13475
440 Torsion 57 62 63 66 -60.00079
441 Torsion 57 62 63 67 -179.99181
442 Torsion 57 62 63 68 59.98435
443 Torsion 58 56 57 60 60.00491
444 Torsion 58 56 57 61 -59.98613
445 Torsion 58 56 57 62 179.98998
446 Torsion 59 56 57 60 -179.98467
447 Torsion 59 56 57 61 60.02429
448 Torsion 59 56 57 62 -59.99960
449 Torsion 60 57 62 63 -58.14496
450 Torsion 60 57 62 64 179.96547
451 Torsion 60 57 62 65 63.72030
452 Torsion 61 57 62 63 58.10110
453 Torsion 61 57 62 64 -63.78848
454 Torsion 61 57 62 65 179.96636
455 Torsion 62 63 68 69 180.00000
456 Torsion 62 63 68 70 58.11037
457 Torsion 62 63 68 71 -58.13487
458 Torsion 63 68 69 72 -60.00078
459 Torsion 63 68 69 73 -179.99183
460 Torsion 63 68 69 74 59.98431
461 Torsion 64 62 63 66 60.00483
462 Torsion 64 62 63 67 -59.98618
463 Torsion 64 62 63 68 179.98997
464 Torsion 65 62 63 66 -179.98470
465 Torsion 65 62 63 67 60.02428
466 Torsion 65 62 63 68 -59.99956
467 Torsion 66 63 68 69 -58.14493
468 Torsion 66 63 68 70 179.96546
469 Torsion 66 63 68 71 63.72022
470 Torsion 67 63 68 69 58.10111
471 Torsion 67 63 68 70 -63.78850
472 Torsion 67 63 68 71 179.96626
473 Torsion 68 69 74 75 180.00000
474 Torsion 68 69 74 76 58.11038
475 Torsion 68 69 74 77 -58.13476
476 Torsion 69 74 75 78 -60.00077
477 Torsion 69 74 75 79 -179.99181
478 Torsion 69 74 75 80 59.98432
479 Torsion 70 68 69 72 60.00493
480 Torsion 70 68 69 73 -59.98612
481 Torsion 70 68 69 74 179.99002
482 Torsion 71 68 69 72 -179.98464
483 Torsion 71 68 69 73 60.02431
484 Torsion 71 68 69 74 -59.99955
485 Torsion 72 69 74 75 -58.14492
486 Torsion 72 69 74 76 179.96547
487 Torsion 72 69 74 77 63.72033
488 Torsion 73 69 74 75 58.10111
489 Torsion 73 69 74 76 -63.78850
490 Torsion 73 69 74 77 179.96636
491 Torsion 74 75 80 81 180.00000
492 Torsion 74 75 80 82 58.11044
493 Torsion 74 75 80 83 -58.13481
494 Torsion 75 80 81 84 -60.00072
495 Torsion 75 80 81 85 -179.99180
496 Torsion 75 80 81 86 59.98432
497 Torsion 76 74 75 78 60.00494
498 Torsion 76 74 75 79 -59.98610
499 Torsion 76 74 75 80 179.99002
500 Torsion 77 74 75 78 -179.98468
501 Torsion 77 74 75 79 60.02428
502 Torsion 77 74 75 80 -59.99960
503 Torsion 78 75 80 81 -58.14504
504 Torsion 78 75 80 82 179.96542
505 Torsion 78 75 80 83 63.72017
506 Torsion 79 75 80 81 58.10111
507 Torsion 79 75 80 82 -63.78843
508 Torsion 79 75 80 83 179.96632
509 Torsion 80 81 86 87 180.00000
510 Torsion 80 81 86 88 58.11044
511 Torsion 80 81 86 89 -58.13478
512 Torsion 81 86 87 90 -60.00076
513 Torsion 81 86 87 91 -179.99182
514 Torsion 81 86 87 92 59.98432
515 Torsion 82 80 81 84 60.00498
516 Torsion 82 80 81 85 -59.98610
517 Torsion 82 80 81 86 179.99002
518 Torsion 83 80 81 84 -179.98468
519 Torsion 83 80 81 85 60.02424
520 Torsion 83 80 81 86 -59.99963
521 Torsion 84 81 86 87 -58.14498
522 Torsion 84 81 86 88 179.96546
523 Torsion 84 81 86 89 63.72024
524 Torsion 85 81 86 87 58.10108
525 Torsion 85 81 86 88 -63.78848
526 Torsion 85 81 86 89 179.96631
527 Torsion 88 86 87 90 60.00495
528 Torsion 88 86 87 91 -59.98611
529 Torsion 88 86 87 92 179.99003
530 Torsion 89 86 87 90 -179.98473
531 Torsion 89 86 87 91 60.02421
532 Torsion 89 86 87 92 -59.99965
XYZ format geometry
-------------------
92
geometry
H -5.77472148 13.25018286 -6.18641783
C -4.68506948 13.25018286 -6.15889383
C -4.15116648 11.96669686 -5.51639983
H -4.36479248 14.13022086 -5.60052283
H -4.32496548 13.35442786 -7.18285383
H -4.51157748 11.86257586 -4.49270183
H -3.06117048 11.96672586 -5.48871883
C -4.59956848 10.73493786 -6.29766983
C -4.06555548 9.45158486 -5.65500183
H -4.23971248 10.83926486 -7.32160283
H -5.68966448 10.73491886 -6.32462683
H -2.97561948 9.45197886 -5.62792883
H -4.38580548 8.57146286 -6.21328583
C -4.56894748 9.30559986 -4.22183683
C -4.03481548 8.02219286 -3.57937583
H -5.65894548 9.30581886 -4.24874283
H -4.24798248 10.18564586 -3.66367983
H -4.35564848 7.14245686 -4.13778983
H -4.39459248 7.91777886 -2.55540583
C -2.50927548 8.02167886 -3.54189183
C -1.97537348 6.73819286 -2.89939883
H -2.18831148 8.90176486 -2.98399483
H -2.14984048 8.12550686 -4.56612983
H -2.33511548 6.63448786 -1.87542283
H -0.88535848 6.73785386 -2.87246783
C -2.42473648 5.50636486 -3.68000583
C -1.89072448 4.22301186 -3.03733883
H -2.06554948 5.61027486 -4.70421683
H -3.51485148 5.50671286 -3.70621383
H -0.80076948 4.22303786 -3.01101583
H -2.21166148 3.34283986 -3.59514983
C -2.39317948 4.07760986 -1.60378583
C -1.85904748 2.79420286 -0.96132583
H -3.48319648 4.07819686 -1.62994283
H -2.07152748 4.95770486 -1.04610283
H -2.18056748 1.91441786 -1.51926583
H -2.21815548 2.69020586 0.06292217
C -0.33348348 2.79317386 -0.92489083
C 0.20041952 1.50968786 -0.28239683
H -0.01183248 3.67330986 -0.36746683
H 0.02528252 2.89658486 -1.94940583
H -0.15865448 1.40640086 0.74185517
H 1.29045252 1.50898086 -0.25621683
C -0.24990548 0.27779186 -1.06234283
C 0.28410752 -1.00556114 -0.41967483
H 0.10861252 0.38128386 -2.08682983
H -1.34003748 0.27850786 -1.08780083
H 1.37408052 -1.00590414 -0.39410183
H -0.03751748 -1.88578214 -0.97701383
C -0.21741148 -1.15037914 1.01426417
C 0.31672052 -2.43378614 1.65672517
H -1.30744548 -1.14942514 0.98885817
H 0.10492752 -0.27023614 1.57147417
H -0.00548648 -3.31362114 1.09925817
H -0.04171848 -2.53736714 2.68124917
C 1.84230952 -2.43533114 1.69211017
C 2.37621152 -3.71881714 2.33460417
H 2.16464652 -1.55514714 2.24906117
H 2.20040552 -2.33233714 0.66731917
H 2.01780752 -3.82168814 3.35913217
H 3.46626152 -3.71989214 2.36003517
C 1.92492552 -4.95078214 1.55532117
C 2.45893852 -6.23413414 2.19798917
H 2.28277452 -4.84770514 0.53055817
H 0.83477652 -4.94969614 1.53061317
H 3.54892852 -6.23484514 2.22281217
H 2.13662752 -7.11440414 1.64112417
C 1.95835652 -6.37836914 3.63231517
C 2.49248852 -7.66177614 4.27477517
H 0.86830652 -6.37704614 3.60765817
H 2.28138252 -5.49817814 4.18905117
H 2.16959552 -8.54165914 3.71778217
H 2.13471952 -7.76494014 5.29957517
C 4.01810152 -7.66383714 4.30911117
C 4.55200352 -8.94732314 4.95160517
H 4.34112552 -6.78360414 4.86558817
H 4.37552752 -7.56125914 3.28404417
H 4.19426852 -9.04977614 5.97640917
H 5.64207052 -8.94876614 4.97628617
C 4.09975752 -10.17935414 4.17298617
C 4.63377052 -11.46270714 4.81565317
H 4.45693652 -10.07669514 3.14794717
H 3.00959152 -10.17790114 4.14902817
H 5.72377652 -11.46378614 4.83972717
H 4.31077352 -12.34302514 4.25926217
C 4.13412652 -11.60635914 6.25036417
C 4.66825752 -12.88976614 6.89282517
H 3.04405852 -11.60466814 6.22645717
H 4.45783752 -10.72612014 6.80662617
H 4.34467752 -13.76969714 6.33630617
H 4.31115852 -12.99251414 7.91790117
H 5.75799652 -12.89160614 6.91660117
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 H | 2.05980 | 1.09000
3 C | 2 C | 2.89393 | 1.53140
4 H | 2 C | 2.06043 | 1.09033
5 H | 2 C | 2.06061 | 1.09043
6 H | 3 C | 2.06032 | 1.09027
7 H | 3 C | 2.06046 | 1.09035
8 C | 3 C | 2.88372 | 1.52600
9 C | 8 C | 2.89393 | 1.53140
10 H | 8 C | 2.06042 | 1.09033
11 H | 8 C | 2.06061 | 1.09043
12 H | 9 C | 2.06032 | 1.09027
13 H | 9 C | 2.06046 | 1.09035
14 C | 9 C | 2.88372 | 1.52600
15 C | 14 C | 2.89393 | 1.53140
16 H | 14 C | 2.06043 | 1.09033
17 H | 14 C | 2.06061 | 1.09043
18 H | 15 C | 2.06032 | 1.09027
19 H | 15 C | 2.06046 | 1.09035
20 C | 15 C | 2.88372 | 1.52600
21 C | 20 C | 2.89393 | 1.53140
22 H | 20 C | 2.06042 | 1.09033
23 H | 20 C | 2.06061 | 1.09043
24 H | 21 C | 2.06032 | 1.09027
25 H | 21 C | 2.06046 | 1.09035
26 C | 21 C | 2.88372 | 1.52600
27 C | 26 C | 2.89393 | 1.53140
28 H | 26 C | 2.06043 | 1.09033
29 H | 26 C | 2.06061 | 1.09043
30 H | 27 C | 2.06032 | 1.09027
31 H | 27 C | 2.06046 | 1.09035
32 C | 27 C | 2.88372 | 1.52600
33 C | 32 C | 2.89393 | 1.53140
34 H | 32 C | 2.06043 | 1.09033
35 H | 32 C | 2.06061 | 1.09043
36 H | 33 C | 2.06032 | 1.09027
37 H | 33 C | 2.06046 | 1.09035
38 C | 33 C | 2.88372 | 1.52600
39 C | 38 C | 2.89393 | 1.53140
40 H | 38 C | 2.06043 | 1.09033
41 H | 38 C | 2.06061 | 1.09043
42 H | 39 C | 2.06032 | 1.09027
43 H | 39 C | 2.06046 | 1.09035
44 C | 39 C | 2.88372 | 1.52600
45 C | 44 C | 2.89393 | 1.53140
46 H | 44 C | 2.06042 | 1.09033
47 H | 44 C | 2.06061 | 1.09043
48 H | 45 C | 2.06032 | 1.09027
49 H | 45 C | 2.06046 | 1.09035
50 C | 45 C | 2.88372 | 1.52600
51 C | 50 C | 2.89393 | 1.53140
52 H | 50 C | 2.06043 | 1.09033
53 H | 50 C | 2.06061 | 1.09043
54 H | 51 C | 2.06032 | 1.09027
55 H | 51 C | 2.06046 | 1.09035
56 C | 51 C | 2.88372 | 1.52600
57 C | 56 C | 2.89393 | 1.53140
58 H | 56 C | 2.06042 | 1.09033
59 H | 56 C | 2.06061 | 1.09043
60 H | 57 C | 2.06032 | 1.09027
61 H | 57 C | 2.06046 | 1.09035
62 C | 57 C | 2.88372 | 1.52600
63 C | 62 C | 2.89393 | 1.53140
64 H | 62 C | 2.06043 | 1.09033
65 H | 62 C | 2.06061 | 1.09043
66 H | 63 C | 2.06032 | 1.09027
67 H | 63 C | 2.06046 | 1.09035
68 C | 63 C | 2.88372 | 1.52600
69 C | 68 C | 2.89393 | 1.53140
70 H | 68 C | 2.06042 | 1.09033
71 H | 68 C | 2.06061 | 1.09043
72 H | 69 C | 2.06032 | 1.09027
73 H | 69 C | 2.06046 | 1.09035
74 C | 69 C | 2.88372 | 1.52600
75 C | 74 C | 2.89393 | 1.53140
76 H | 74 C | 2.06043 | 1.09033
77 H | 74 C | 2.06061 | 1.09043
78 H | 75 C | 2.06032 | 1.09027
79 H | 75 C | 2.06046 | 1.09035
80 C | 75 C | 2.88372 | 1.52600
81 C | 80 C | 2.89393 | 1.53140
82 H | 80 C | 2.06043 | 1.09033
83 H | 80 C | 2.06061 | 1.09043
84 H | 81 C | 2.06032 | 1.09027
85 H | 81 C | 2.06046 | 1.09035
86 C | 81 C | 2.88372 | 1.52600
87 C | 86 C | 2.89393 | 1.53140
88 H | 86 C | 2.06043 | 1.09033
89 H | 86 C | 2.06061 | 1.09043
90 H | 87 C | 2.06032 | 1.09027
91 H | 87 C | 2.06046 | 1.09035
92 H | 87 C | 2.05980 | 1.09000
------------------------------------------------------------------------------
number of included internuclear distances: 91
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 H | 2 C | 3 C | 111.05
1 H | 2 C | 4 H | 107.85
1 H | 2 C | 5 H | 107.84
3 C | 2 C | 4 H | 111.05
3 C | 2 C | 5 H | 111.04
4 H | 2 C | 5 H | 107.86
2 C | 3 C | 6 H | 111.02
2 C | 3 C | 7 H | 111.05
2 C | 3 C | 8 C | 111.06
6 H | 3 C | 7 H | 107.86
6 H | 3 C | 8 C | 107.85
7 H | 3 C | 8 C | 107.86
3 C | 8 C | 9 C | 111.05
3 C | 8 C | 10 H | 107.85
3 C | 8 C | 11 H | 107.84
9 C | 8 C | 10 H | 111.05
9 C | 8 C | 11 H | 111.04
10 H | 8 C | 11 H | 107.86
8 C | 9 C | 12 H | 111.02
8 C | 9 C | 13 H | 111.05
8 C | 9 C | 14 C | 111.06
12 H | 9 C | 13 H | 107.86
12 H | 9 C | 14 C | 107.85
13 H | 9 C | 14 C | 107.86
9 C | 14 C | 15 C | 111.05
9 C | 14 C | 16 H | 107.85
9 C | 14 C | 17 H | 107.84
15 C | 14 C | 16 H | 111.05
15 C | 14 C | 17 H | 111.04
16 H | 14 C | 17 H | 107.86
14 C | 15 C | 18 H | 111.02
14 C | 15 C | 19 H | 111.05
14 C | 15 C | 20 C | 111.06
18 H | 15 C | 19 H | 107.86
18 H | 15 C | 20 C | 107.85
19 H | 15 C | 20 C | 107.86
15 C | 20 C | 21 C | 111.05
15 C | 20 C | 22 H | 107.85
15 C | 20 C | 23 H | 107.84
21 C | 20 C | 22 H | 111.05
21 C | 20 C | 23 H | 111.04
22 H | 20 C | 23 H | 107.86
20 C | 21 C | 24 H | 111.02
20 C | 21 C | 25 H | 111.05
20 C | 21 C | 26 C | 111.06
24 H | 21 C | 25 H | 107.86
24 H | 21 C | 26 C | 107.85
25 H | 21 C | 26 C | 107.86
21 C | 26 C | 27 C | 111.05
21 C | 26 C | 28 H | 107.85
21 C | 26 C | 29 H | 107.84
27 C | 26 C | 28 H | 111.05
27 C | 26 C | 29 H | 111.04
28 H | 26 C | 29 H | 107.86
26 C | 27 C | 30 H | 111.02
26 C | 27 C | 31 H | 111.05
26 C | 27 C | 32 C | 111.06
30 H | 27 C | 31 H | 107.86
30 H | 27 C | 32 C | 107.85
31 H | 27 C | 32 C | 107.86
27 C | 32 C | 33 C | 111.05
27 C | 32 C | 34 H | 107.85
27 C | 32 C | 35 H | 107.84
33 C | 32 C | 34 H | 111.05
33 C | 32 C | 35 H | 111.04
34 H | 32 C | 35 H | 107.86
32 C | 33 C | 36 H | 111.02
32 C | 33 C | 37 H | 111.05
32 C | 33 C | 38 C | 111.06
36 H | 33 C | 37 H | 107.86
36 H | 33 C | 38 C | 107.85
37 H | 33 C | 38 C | 107.86
33 C | 38 C | 39 C | 111.05
33 C | 38 C | 40 H | 107.85
33 C | 38 C | 41 H | 107.84
39 C | 38 C | 40 H | 111.05
39 C | 38 C | 41 H | 111.04
40 H | 38 C | 41 H | 107.86
38 C | 39 C | 42 H | 111.02
38 C | 39 C | 43 H | 111.05
38 C | 39 C | 44 C | 111.06
42 H | 39 C | 43 H | 107.86
42 H | 39 C | 44 C | 107.85
43 H | 39 C | 44 C | 107.86
39 C | 44 C | 45 C | 111.05
39 C | 44 C | 46 H | 107.85
39 C | 44 C | 47 H | 107.84
45 C | 44 C | 46 H | 111.05
45 C | 44 C | 47 H | 111.04
46 H | 44 C | 47 H | 107.86
44 C | 45 C | 48 H | 111.02
44 C | 45 C | 49 H | 111.05
44 C | 45 C | 50 C | 111.06
48 H | 45 C | 49 H | 107.86
48 H | 45 C | 50 C | 107.85
49 H | 45 C | 50 C | 107.86
45 C | 50 C | 51 C | 111.05
45 C | 50 C | 52 H | 107.85
45 C | 50 C | 53 H | 107.84
51 C | 50 C | 52 H | 111.05
51 C | 50 C | 53 H | 111.04
52 H | 50 C | 53 H | 107.86
50 C | 51 C | 54 H | 111.02
50 C | 51 C | 55 H | 111.05
50 C | 51 C | 56 C | 111.06
54 H | 51 C | 55 H | 107.86
54 H | 51 C | 56 C | 107.85
55 H | 51 C | 56 C | 107.86
51 C | 56 C | 57 C | 111.05
51 C | 56 C | 58 H | 107.85
51 C | 56 C | 59 H | 107.84
57 C | 56 C | 58 H | 111.05
57 C | 56 C | 59 H | 111.04
58 H | 56 C | 59 H | 107.86
56 C | 57 C | 60 H | 111.02
56 C | 57 C | 61 H | 111.05
56 C | 57 C | 62 C | 111.06
60 H | 57 C | 61 H | 107.86
60 H | 57 C | 62 C | 107.85
61 H | 57 C | 62 C | 107.86
57 C | 62 C | 63 C | 111.05
57 C | 62 C | 64 H | 107.85
57 C | 62 C | 65 H | 107.84
63 C | 62 C | 64 H | 111.05
63 C | 62 C | 65 H | 111.04
64 H | 62 C | 65 H | 107.86
62 C | 63 C | 66 H | 111.02
62 C | 63 C | 67 H | 111.05
62 C | 63 C | 68 C | 111.06
66 H | 63 C | 67 H | 107.86
66 H | 63 C | 68 C | 107.85
67 H | 63 C | 68 C | 107.86
63 C | 68 C | 69 C | 111.05
63 C | 68 C | 70 H | 107.85
63 C | 68 C | 71 H | 107.84
69 C | 68 C | 70 H | 111.05
69 C | 68 C | 71 H | 111.04
70 H | 68 C | 71 H | 107.86
68 C | 69 C | 72 H | 111.02
68 C | 69 C | 73 H | 111.05
68 C | 69 C | 74 C | 111.06
72 H | 69 C | 73 H | 107.86
72 H | 69 C | 74 C | 107.85
73 H | 69 C | 74 C | 107.86
69 C | 74 C | 75 C | 111.05
69 C | 74 C | 76 H | 107.85
69 C | 74 C | 77 H | 107.84
75 C | 74 C | 76 H | 111.05
75 C | 74 C | 77 H | 111.04
76 H | 74 C | 77 H | 107.86
74 C | 75 C | 78 H | 111.02
74 C | 75 C | 79 H | 111.05
74 C | 75 C | 80 C | 111.06
78 H | 75 C | 79 H | 107.86
78 H | 75 C | 80 C | 107.85
79 H | 75 C | 80 C | 107.86
75 C | 80 C | 81 C | 111.05
75 C | 80 C | 82 H | 107.85
75 C | 80 C | 83 H | 107.84
81 C | 80 C | 82 H | 111.05
81 C | 80 C | 83 H | 111.04
82 H | 80 C | 83 H | 107.86
80 C | 81 C | 84 H | 111.02
80 C | 81 C | 85 H | 111.05
80 C | 81 C | 86 C | 111.06
84 H | 81 C | 85 H | 107.86
84 H | 81 C | 86 C | 107.85
85 H | 81 C | 86 C | 107.86
81 C | 86 C | 87 C | 111.05
81 C | 86 C | 88 H | 107.85
81 C | 86 C | 89 H | 107.84
87 C | 86 C | 88 H | 111.05
87 C | 86 C | 89 H | 111.04
88 H | 86 C | 89 H | 107.86
86 C | 87 C | 90 H | 111.02
86 C | 87 C | 91 H | 111.05
86 C | 87 C | 92 H | 111.06
90 H | 87 C | 91 H | 107.86
90 H | 87 C | 92 H | 107.85
91 H | 87 C | 92 H | 107.86
------------------------------------------------------------------------------
number of included internuclear angles: 180
==============================================================================
library name resolved from: .nwchemrc
library file name is: </nfs/utils/stow/nwchem-6.8/data/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.04752490E+03 0.001835
1 S 4.57369510E+02 0.014037
1 S 1.03948690E+02 0.068843
1 S 2.92101550E+01 0.232184
1 S 9.28666300E+00 0.467941
1 S 3.16392700E+00 0.362312
2 S 7.86827240E+00 -0.119332
2 S 1.88128850E+00 -0.160854
2 S 5.44249300E-01 1.143456
3 P 7.86827240E+00 0.068999
3 P 1.88128850E+00 0.316424
3 P 5.44249300E-01 0.744308
4 S 1.68714400E-01 1.000000
5 P 1.68714400E-01 1.000000
6 D 8.00000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
3 P 1.10000000E+00 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31g** 6 15 3s2p1d
H 6-31g** 3 5 2s1p
NWChem Property Module
----------------------
itol2e modified to match energy
convergence criterion.
NWChem DFT Module
-----------------
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31g** 6 15 3s2p1d
H 6-31g** 3 5 2s1p
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 2
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 1.000 1.300
2 6.000 2.000
3 6.000 2.000
4 1.000 1.300
5 1.000 1.300
6 1.000 1.300
7 1.000 1.300
8 6.000 2.000
9 6.000 2.000
10 1.000 1.300
11 1.000 1.300
12 1.000 1.300
13 1.000 1.300
14 6.000 2.000
15 6.000 2.000
16 1.000 1.300
17 1.000 1.300
18 1.000 1.300
19 1.000 1.300
20 6.000 2.000
21 6.000 2.000
22 1.000 1.300
23 1.000 1.300
24 1.000 1.300
25 1.000 1.300
26 6.000 2.000
27 6.000 2.000
28 1.000 1.300
29 1.000 1.300
30 1.000 1.300
31 1.000 1.300
32 6.000 2.000
33 6.000 2.000
34 1.000 1.300
35 1.000 1.300
36 1.000 1.300
37 1.000 1.300
38 6.000 2.000
39 6.000 2.000
40 1.000 1.300
41 1.000 1.300
42 1.000 1.300
43 1.000 1.300
44 6.000 2.000
45 6.000 2.000
46 1.000 1.300
47 1.000 1.300
48 1.000 1.300
49 1.000 1.300
50 6.000 2.000
51 6.000 2.000
52 1.000 1.300
53 1.000 1.300
54 1.000 1.300
55 1.000 1.300
56 6.000 2.000
57 6.000 2.000
58 1.000 1.300
59 1.000 1.300
60 1.000 1.300
61 1.000 1.300
62 6.000 2.000
63 6.000 2.000
64 1.000 1.300
65 1.000 1.300
66 1.000 1.300
67 1.000 1.300
68 6.000 2.000
69 6.000 2.000
70 1.000 1.300
71 1.000 1.300
72 1.000 1.300
73 1.000 1.300
74 6.000 2.000
75 6.000 2.000
76 1.000 1.300
77 1.000 1.300
78 1.000 1.300
79 1.000 1.300
80 6.000 2.000
81 6.000 2.000
82 1.000 1.300
83 1.000 1.300
84 1.000 1.300
85 1.000 1.300
86 6.000 2.000
87 6.000 2.000
88 1.000 1.300
89 1.000 1.300
90 1.000 1.300
91 1.000 1.300
92 1.000 1.300
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -10.91264125 25.03921491 -11.69063456 1.300
2 -8.85349755 25.03921491 -11.63862174 2.000
3 -7.84456717 22.61377806 -10.42448413 2.000
4 -8.24826178 26.70224559 -10.58345355 1.300
5 -8.17299966 25.23620940 -13.57362556 1.300
6 -8.52564520 22.41701790 -8.48997542 1.300
7 -5.78477340 22.61383286 -10.37217463 1.300
8 -8.69192408 20.28609107 -11.90087035 2.000
9 -7.68278584 17.86090555 -10.68640393 2.000
10 -8.01189485 20.48324051 -13.83582315 1.300
11 -10.75190683 20.28605516 -11.95181170 1.300
12 -5.62310545 17.86165010 -10.63524338 1.300
13 -8.28797059 16.19771613 -11.74140772 1.300
14 -8.63405878 17.58503390 -7.97811479 2.000
15 -7.62469566 15.15974634 -6.76403954 2.000
16 -10.69385633 17.58544775 -8.02895975 1.300
17 -8.02752288 19.24807970 -6.92335100 1.300
18 -8.23098212 13.49728636 -7.81928899 1.300
19 -8.30457561 14.96243249 -4.82901682 1.300
20 -4.74184308 15.15877502 -6.69320505 2.000
21 -3.73291459 12.73333817 -5.47906933 2.000
22 -4.13530907 16.82189641 -5.63893259 1.300
23 -4.06260942 15.35498149 -8.62873422 1.300
24 -4.41272840 12.53736414 -3.54403527 1.300
25 -1.67308492 12.73269755 -5.42817712 1.300
26 -4.58208753 10.40552079 -6.95420266 2.000
27 -3.57295118 7.98033527 -5.73973813 2.000
28 -3.90332252 10.60188221 -8.88968081 1.300
29 -6.64210618 10.40617841 -7.00372860 1.300
30 -1.51323489 7.98038440 -5.68999487 1.300
31 -4.17943417 6.31705137 -6.79384808 1.300
32 -4.52245345 7.70556533 -3.03071577 2.000
33 -3.51309033 5.28027777 -1.81664241 2.000
34 -6.58228690 7.70667460 -3.08014533 1.300
35 -3.91461931 9.36870372 -1.97684771 1.300
36 -4.12067503 3.61772519 -2.87099613 1.300
37 -4.19170605 5.08375194 0.11890565 1.300
38 -0.63019239 5.27833324 -1.74779025 2.000
39 0.37873798 2.85289639 -0.53365264 2.000
40 -0.02236014 6.94154911 -0.69441163 1.300
41 0.04777704 5.47375169 -3.68384287 1.300
42 -0.29981349 2.65771226 1.40190299 1.300
43 2.43860167 2.85156035 -0.48417961 1.300
44 -0.47225287 0.52495050 -2.00753686 2.000
45 0.53688537 -1.90023501 -0.79307044 2.000
46 0.20524791 0.72052203 -3.94353657 1.300
47 -2.53230364 0.52630355 -2.05564551 1.300
48 2.59663568 -1.90088319 -0.74474448 1.300
49 -0.07089775 -3.56361151 -1.84628843 1.300
50 -0.41084811 -2.17390135 1.91668135 2.000
51 0.59851501 -4.59918891 3.13075660 2.000
52 -2.47071369 -2.17209855 1.86867097 1.300
53 0.19828427 -0.51067225 2.96965557 1.300
54 -0.01036793 -6.26183598 2.07729672 1.300
55 -0.07883649 -4.79492862 5.06682623 1.300
56 3.48146019 -4.60210854 3.19762455 2.000
57 4.49038867 -7.02754539 4.41176216 2.000
58 4.09058879 -2.93880196 4.25010933 1.300
59 4.15816351 -4.40747810 1.26105037 1.300
60 3.81310332 -7.22194339 6.34783935 1.300
61 6.55028449 -7.02957684 4.45981979 1.300
62 3.63758179 -9.35562167 2.93913083 2.000
63 4.64672003 -11.78080529 4.15359725 2.000
64 4.31381835 -9.16083438 1.00260955 1.300
65 1.57749889 -9.35356942 2.89243948 1.300
66 6.70650246 -11.78214889 4.20050592 1.300
67 4.03764056 -13.44427439 3.10127499 1.300
68 3.70075722 -12.05336992 6.86408037 2.000
69 4.71012034 -14.47865748 8.07815373 2.000
70 1.64086141 -12.05086981 6.81748539 1.300
71 4.31118785 -10.39005011 7.91615885 1.300
72 4.09994105 -16.14139526 7.02558958 1.300
73 4.03403496 -14.67360918 10.01474492 1.300
74 7.59311088 -14.48255221 8.14303936 2.000
75 8.60203936 -16.90798906 9.35717697 2.000
76 8.20353772 -12.81915303 9.19462841 1.300
77 8.26854808 -14.28870790 6.20594361 1.300
78 7.92601823 -17.10159716 11.29377572 1.300
79 10.66196730 -16.91071593 9.40381729 1.300
80 7.74741834 -19.23619006 7.88580041 2.000
81 8.75655659 -21.66137558 9.10026494 2.000
82 8.42238878 -19.04219268 5.94875757 1.300
83 5.68730332 -19.23344429 7.84052635 1.300
84 10.81636925 -21.66341459 9.14575820 1.300
85 8.14618076 -23.32493538 8.04883841 1.300
86 7.81236633 -21.93283849 11.81147560 2.000
87 8.82172757 -24.35812605 13.02555085 2.000
88 5.75243651 -21.92964297 11.76629792 1.300
89 8.42409142 -20.26942798 12.86265836 1.300
90 8.21025003 -26.02095453 11.97388243 1.300
91 8.14690831 -24.55229162 14.96266361 1.300
92 10.88103568 -24.36160315 13.07048097 1.300
number of segments per atom = 32
number of points per atom = 32
atom ( nspa, nppa )
----------------------
1 ( 16, 0 ) 0
2 ( 16, 0 ) 0
3 ( 8, 0 ) 0
4 ( 15, 0 ) 0
5 ( 13, 0 ) 0
6 ( 10, 0 ) 0
7 ( 16, 0 ) 0
8 ( 8, 0 ) 0
9 ( 7, 0 ) 0
10 ( 13, 0 ) 0
11 ( 16, 0 ) 0
12 ( 13, 0 ) 0
13 ( 15, 0 ) 0
14 ( 7, 0 ) 0
15 ( 10, 0 ) 0
16 ( 16, 0 ) 0
17 ( 12, 0 ) 0
18 ( 12, 0 ) 0
19 ( 13, 0 ) 0
20 ( 10, 0 ) 0
21 ( 7, 0 ) 0
22 ( 14, 0 ) 0
23 ( 10, 0 ) 0
24 ( 10, 0 ) 0
25 ( 16, 0 ) 0
26 ( 7, 0 ) 0
27 ( 7, 0 ) 0
28 ( 13, 0 ) 0
29 ( 13, 0 ) 0
30 ( 13, 0 ) 0
31 ( 15, 0 ) 0
32 ( 7, 0 ) 0
33 ( 10, 0 ) 0
34 ( 16, 0 ) 0
35 ( 12, 0 ) 0
36 ( 12, 0 ) 0
37 ( 13, 0 ) 0
38 ( 10, 0 ) 0
39 ( 7, 0 ) 0
40 ( 14, 0 ) 0
41 ( 10, 0 ) 0
42 ( 10, 0 ) 0
43 ( 16, 0 ) 0
44 ( 7, 0 ) 0
45 ( 7, 0 ) 0
46 ( 13, 0 ) 0
47 ( 13, 0 ) 0
48 ( 13, 0 ) 0
49 ( 15, 0 ) 0
50 ( 7, 0 ) 0
51 ( 10, 0 ) 0
52 ( 16, 0 ) 0
53 ( 12, 0 ) 0
54 ( 12, 0 ) 0
55 ( 13, 0 ) 0
56 ( 10, 0 ) 0
57 ( 7, 0 ) 0
58 ( 14, 0 ) 0
59 ( 10, 0 ) 0
60 ( 10, 0 ) 0
61 ( 16, 0 ) 0
62 ( 7, 0 ) 0
63 ( 7, 0 ) 0
64 ( 13, 0 ) 0
65 ( 13, 0 ) 0
66 ( 13, 0 ) 0
67 ( 15, 0 ) 0
68 ( 7, 0 ) 0
69 ( 10, 0 ) 0
70 ( 16, 0 ) 0
71 ( 12, 0 ) 0
72 ( 12, 0 ) 0
73 ( 13, 0 ) 0
74 ( 10, 0 ) 0
75 ( 7, 0 ) 0
76 ( 14, 0 ) 0
77 ( 10, 0 ) 0
78 ( 10, 0 ) 0
79 ( 16, 0 ) 0
80 ( 8, 0 ) 0
81 ( 7, 0 ) 0
82 ( 13, 0 ) 0
83 ( 13, 0 ) 0
84 ( 16, 0 ) 0
85 ( 15, 0 ) 0
86 ( 7, 0 ) 0
87 ( 15, 0 ) 0
88 ( 16, 0 ) 0
89 ( 12, 0 ) 0
90 ( 15, 0 ) 0
91 ( 13, 0 ) 0
92 ( 16, 0 ) 0
number of -cosmo- surface points = 1084
molecular surface = 589.801 angstrom**2
molecular volume = 314.324 angstrom**3
G(cav/disp) = 3.809 kcal/mol
...... end of -cosmo- initialization ......
itol2e modified to match energy
convergence criterion.
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 92
No. of electrons : 242
Alpha electrons : 121
Beta electrons : 121
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 30
AO basis - number of functions: 760
number of shells: 366
Convergence on energy requested: 1.00D-07
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: fine
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
H 0.35 60 14.0 590
C 0.70 70 15.0 590
Grid pruning is: on
Number of quadrature shells: 5820
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 30 iters 30 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-11
AO Gaussian exp screening on grid/accAOfunc: 16
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -1160.69804188
Non-variational initial energy
------------------------------
Total energy = -1184.460958
1-e energy = -6718.364586
2-e energy = 2937.118504
HOMO = -0.340115
LUMO = 0.129547
Time after variat. SCF: 26.3
Time prior to 1st pass: 26.3
Integral file = ./15-mer-polyethylene.aoints.0
Record size in doubles = 65536 No. of integs per rec = 32766
Max. records in memory = 0 Max. records in file = 6923901
No. of bits per label = 16 No. of bits per value = 64
#quartets = 1.403D+08 #integrals = 1.709D+09 #direct = 0.0% #cached =100.0%
Grid_pts file = ./15-mer-polyethylene.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 0 Max. recs in file = 36785667
Grid integrated density: 242.000070759261
Requested integration accuracy: 0.10E-06
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 131.04 131042126
Stack Space remaining (MW): 131.06 131059084
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -1180.3353354352 -3.78D+03 2.03D-03 3.15D+00 383.0
Grid integrated density: 242.000055770394
Requested integration accuracy: 0.10E-06
d= 0,ls=0.0,diis 2 -1180.6327378141 -2.97D-01 2.06D-04 1.87D-02 466.7
Grid integrated density: 242.000057661555
Requested integration accuracy: 0.10E-06
d= 0,ls=0.0,diis 3 -1180.6347656842 -2.03D-03 7.51D-05 4.60D-03 550.0
Grid integrated density: 242.000052807760
Requested integration accuracy: 0.10E-06
d= 0,ls=0.0,diis 4 -1180.6352161084 -4.50D-04 2.65D-05 8.54D-04 656.5
Grid integrated density: 242.000052812117
Requested integration accuracy: 0.10E-06
d= 0,ls=0.0,diis 5 -1180.6353212950 -1.05D-04 5.30D-06 2.07D-05 762.5
Grid integrated density: 242.000052821276
Requested integration accuracy: 0.10E-06
Resetting Diis
d= 0,ls=0.0,diis 6 -1180.6353236482 -2.35D-06 1.51D-06 1.65D-06 869.3
Grid integrated density: 242.000052822129
Requested integration accuracy: 0.10E-06
d= 0,ls=0.0,diis 7 -1180.6353238411 -1.93D-07 7.31D-07 1.18D-07 975.8
Grid integrated density: 242.000052820815
Requested integration accuracy: 0.10E-06
d= 0,ls=0.0,diis 8 -1180.6353238334 7.73D-09 4.12D-07 1.80D-07 1082.0
Grid integrated density: 242.000052821489
Requested integration accuracy: 0.10E-06
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 131.04 131037766
Stack Space remaining (MW): 131.06 131059084
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -1180.6383431825 -3.02D-03 9.78D-05 5.31D-04 1210.7
Grid integrated density: 242.000052752874
Requested integration accuracy: 0.10E-06
d= 0,ls=0.0,diis 2 -1180.6384685407 -1.25D-04 1.55D-05 1.29D-04 1335.9
Grid integrated density: 242.000052764499
Requested integration accuracy: 0.10E-06
d= 0,ls=0.0,diis 3 -1180.6384820968 -1.36D-05 6.48D-06 2.80D-05 1463.3
Grid integrated density: 242.000052759349
Requested integration accuracy: 0.10E-06
d= 0,ls=0.0,diis 4 -1180.6384855759 -3.48D-06 1.43D-06 1.76D-06 1590.7
Grid integrated density: 242.000052755602
Requested integration accuracy: 0.10E-06
d= 0,ls=0.0,diis 5 -1180.6384857970 -2.21D-07 2.75D-07 2.28D-08 1718.7
Grid integrated density: 242.000052755770
Requested integration accuracy: 0.10E-06
d= 0,ls=0.0,diis 6 -1180.6384857989 -1.92D-09 1.03D-07 1.06D-08 1847.5
Total DFT energy = -1180.638485798875
One electron energy = -6750.654131221238
Coulomb energy = 3159.887383008710
Exchange-Corr. energy = -186.630265533266
Nuclear repulsion energy = 2596.785123541110
COSMO energy = -0.026595594192
Numeric. integr. density = 242.000052755770
Total iterative time = 1821.4s
COSMO solvation results
-----------------------
gas phase energy = -1180.635323833397
sol phase energy = -1180.638485798875
(electrostatic) solvation energy = 0.003161965478 ( 1.98 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017094D+01
MO Center= 4.1D+00, -1.2D+01, 6.2D+00, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
706 0.990592 86 C s 671 0.058285 81 C s
707 0.050072 86 C s 721 0.038428 87 C s
Vector 2 Occ=2.000000D+00 E=-1.017079D+01
MO Center= -4.2D+00, 1.2D+01, -5.5D+00, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.990024 3 C s 56 0.064802 8 C s
22 0.050041 3 C s 6 0.042332 2 C s
Vector 3 Occ=2.000000D+00 E=-1.016909D+01
MO Center= -4.6D+00, 1.1D+01, -6.3D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.986751 8 C s 71 0.090809 9 C s
21 -0.064447 3 C s 57 0.050117 8 C s
Vector 4 Occ=2.000000D+00 E=-1.016905D+01
MO Center= 4.6D+00, -1.1D+01, 4.8D+00, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
671 0.988613 81 C s 656 0.073516 80 C s
706 -0.058093 86 C s 672 0.050215 81 C s
Vector 5 Occ=2.000000D+00 E=-1.016829D+01
MO Center= -4.7D+00, 1.3D+01, -6.2D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.991979 2 C s 7 0.049922 2 C s
21 -0.043306 3 C s
Vector 6 Occ=2.000000D+00 E=-1.016819D+01
MO Center= 4.7D+00, -1.3D+01, 6.9D+00, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
721 0.992160 87 C s 722 0.049930 87 C s
706 -0.039237 86 C s
Vector 7 Occ=2.000000D+00 E=-1.016793D+01
MO Center= -4.1D+00, 9.4D+00, -5.6D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.951579 9 C s 106 0.265664 14 C s
56 -0.088726 8 C s 72 0.048324 9 C s
121 0.046605 15 C s
Vector 8 Occ=2.000000D+00 E=-1.016763D+01
MO Center= 4.1D+00, -9.7D+00, 4.3D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
656 0.858924 80 C s 621 0.379580 75 C s
606 0.293305 74 C s 571 0.107250 69 C s
671 -0.064745 81 C s 657 0.043517 80 C s
556 0.042128 68 C s
Vector 9 Occ=2.000000D+00 E=-1.016757D+01
MO Center= -3.7D+00, 8.4D+00, -3.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.567056 14 C s 121 0.558212 15 C s
156 0.540335 20 C s 71 -0.186628 9 C s
171 0.142535 21 C s 206 0.052412 26 C s
221 0.046734 27 C s 107 0.028647 14 C s
122 0.028054 15 C s 157 0.027182 20 C s
Vector 10 Occ=2.000000D+00 E=-1.016756D+01
MO Center= 2.8D+00, -7.0D+00, 3.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
521 0.591345 63 C s 606 0.438829 74 C s
556 0.433388 68 C s 571 0.378274 69 C s
656 -0.261917 80 C s 506 0.193383 62 C s
621 0.059547 75 C s 471 0.047009 57 C s
522 0.029784 63 C s
Vector 11 Occ=2.000000D+00 E=-1.016754D+01
MO Center= -2.0D+00, 4.3D+00, -2.7D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.793029 27 C s 256 0.443196 32 C s
206 0.293596 26 C s 271 0.200802 33 C s
306 0.124409 38 C s 106 -0.080389 14 C s
171 0.075817 21 C s 121 -0.047572 15 C s
222 0.040082 27 C s 371 0.036947 45 C s
Vector 12 Occ=2.000000D+00 E=-1.016754D+01
MO Center= 1.7D-01, -1.0D+00, -3.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 0.789323 45 C s 406 0.451717 50 C s
356 0.282309 44 C s 421 0.214359 51 C s
456 0.140943 56 C s 321 0.075674 39 C s
221 -0.047999 27 C s 372 0.039874 45 C s
471 0.035980 57 C s 306 0.035709 38 C s
Vector 13 Occ=2.000000D+00 E=-1.016753D+01
MO Center= 3.2D+00, -7.2D+00, 3.4D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
606 0.638183 74 C s 521 -0.567901 63 C s
656 -0.288279 80 C s 571 0.249851 69 C s
506 -0.216858 62 C s 556 -0.181001 68 C s
621 0.152852 75 C s 471 -0.061710 57 C s
371 0.040374 45 C s 456 -0.033912 56 C s
Vector 14 Occ=2.000000D+00 E=-1.016748D+01
MO Center= -3.2D+00, 8.1D+00, -3.6D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.641087 20 C s 106 0.633332 14 C s
171 -0.246332 21 C s 306 0.193386 38 C s
71 -0.172491 9 C s 271 0.141483 33 C s
206 -0.100149 26 C s 256 0.094101 32 C s
321 0.062553 39 C s 456 -0.036156 56 C s
Vector 15 Occ=2.000000D+00 E=-1.016747D+01
MO Center= 1.9D-01, 4.5D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 -0.545104 56 C s 306 0.518272 38 C s
421 -0.333608 51 C s 271 0.293449 33 C s
321 0.199799 39 C s 221 -0.184318 27 C s
471 -0.180187 57 C s 156 0.152019 20 C s
371 0.149356 45 C s 356 0.145646 44 C s
Vector 16 Occ=2.000000D+00 E=-1.016746D+01
MO Center= 2.3D-01, 3.9D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 0.548314 56 C s 306 0.539754 38 C s
271 0.326356 33 C s 421 0.299560 51 C s
371 -0.235490 45 C s 221 -0.191026 27 C s
471 0.185780 57 C s 321 0.150680 39 C s
156 0.111648 20 C s 106 -0.101478 14 C s
Vector 17 Occ=2.000000D+00 E=-1.016737D+01
MO Center= 2.5D+00, -6.6D+00, 3.4D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
556 0.542126 68 C s 571 0.503184 69 C s
506 -0.336998 62 C s 606 -0.299617 74 C s
521 -0.288809 63 C s 621 -0.261471 75 C s
471 -0.148506 57 C s 656 0.138585 80 C s
421 0.132967 51 C s 406 0.112537 50 C s
Vector 18 Occ=2.000000D+00 E=-1.016734D+01
MO Center= -1.2D+00, 2.5D+00, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.499782 32 C s 206 -0.367580 26 C s
271 0.323087 33 C s 406 0.304331 50 C s
356 -0.288546 44 C s 321 -0.275128 39 C s
306 -0.254553 38 C s 171 -0.186046 21 C s
456 -0.186389 56 C s 221 -0.157332 27 C s
Vector 19 Occ=2.000000D+00 E=-1.016732D+01
MO Center= -2.0D-01, -6.6D-05, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.505583 50 C s 421 0.336083 51 C s
256 -0.311707 32 C s 456 -0.296650 56 C s
206 0.279052 26 C s 356 -0.273865 44 C s
306 0.243243 38 C s 371 -0.227113 45 C s
471 -0.219877 57 C s 171 0.166185 21 C s
Vector 20 Occ=2.000000D+00 E=-1.016727D+01
MO Center= -2.7D+00, 5.9D+00, -2.8D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.581592 15 C s 171 -0.385923 21 C s
106 -0.299400 14 C s 206 -0.285697 26 C s
221 0.285262 27 C s 271 -0.265610 33 C s
321 0.178146 39 C s 256 -0.176329 32 C s
156 -0.153709 20 C s 306 0.124574 38 C s
Vector 21 Occ=2.000000D+00 E=-1.016725D+01
MO Center= 1.7D+00, -4.0D+00, 1.9D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
506 0.535486 62 C s 621 -0.371025 75 C s
471 0.323333 57 C s 571 0.319646 69 C s
356 -0.288523 44 C s 556 -0.201119 68 C s
121 0.183833 15 C s 406 0.177990 50 C s
521 -0.169763 63 C s 456 -0.154174 56 C s
Vector 22 Occ=2.000000D+00 E=-1.016723D+01
MO Center= -7.4D-01, 1.7D+00, -8.8D-01, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.393571 15 C s 206 0.349348 26 C s
356 -0.350052 44 C s 621 0.294008 75 C s
321 -0.291494 39 C s 156 -0.274334 20 C s
371 0.247735 45 C s 271 0.203365 33 C s
421 -0.191579 51 C s 556 0.181111 68 C s
Vector 23 Occ=2.000000D+00 E=-1.016721D+01
MO Center= -6.4D-02, 4.1D-01, -2.7D-01, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
621 0.414629 75 C s 206 -0.370843 26 C s
356 -0.312770 44 C s 121 -0.300193 15 C s
221 0.256034 27 C s 156 0.252776 20 C s
556 0.217132 68 C s 171 -0.203096 21 C s
306 0.199338 38 C s 421 -0.172129 51 C s
Vector 24 Occ=2.000000D+00 E=-1.016720D+01
MO Center= 1.8D+00, -3.7D+00, 1.8D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
621 0.487304 75 C s 506 0.363433 62 C s
356 0.303989 44 C s 521 -0.246437 63 C s
606 -0.242609 74 C s 371 -0.227290 45 C s
471 0.204554 57 C s 456 -0.200019 56 C s
321 0.197922 39 C s 556 0.187360 68 C s
Vector 25 Occ=2.000000D+00 E=-1.016715D+01
MO Center= 2.6D+00, -6.9D+00, 3.8D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
571 0.589996 69 C s 556 -0.532915 68 C s
606 -0.331544 74 C s 621 0.317688 75 C s
521 0.231429 63 C s 471 -0.166356 57 C s
406 -0.144663 50 C s 421 0.122911 51 C s
506 -0.087486 62 C s 656 -0.080381 80 C s
Vector 26 Occ=2.000000D+00 E=-1.016712D+01
MO Center= -9.8D-01, 1.2D+00, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.545435 33 C s 256 -0.455207 32 C s
421 0.410640 51 C s 406 -0.296300 50 C s
306 -0.181071 38 C s 221 0.176111 27 C s
456 -0.173612 56 C s 506 0.168300 62 C s
321 -0.160946 39 C s 356 0.155831 44 C s
Vector 27 Occ=2.000000D+00 E=-1.016711D+01
MO Center= -3.3D-01, -3.2D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 0.518364 51 C s 406 -0.454963 50 C s
271 -0.400731 33 C s 256 0.301725 32 C s
371 0.228761 45 C s 356 -0.203258 44 C s
306 0.200718 38 C s 456 -0.196742 56 C s
506 0.193103 62 C s 221 -0.108663 27 C s
Vector 28 Occ=2.000000D+00 E=-1.016703D+01
MO Center= -2.2D+00, 6.4D+00, -3.2D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.772249 21 C s 206 -0.536492 26 C s
156 -0.237121 20 C s 221 0.168535 27 C s
121 0.089946 15 C s 256 -0.085481 32 C s
271 0.042148 33 C s 172 0.039544 21 C s
207 -0.027601 26 C s
Vector 29 Occ=2.000000D+00 E=-1.016700D+01
MO Center= 2.1D+00, -3.9D+00, 2.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
471 0.783995 57 C s 506 -0.483875 62 C s
456 -0.288443 56 C s 421 0.162218 51 C s
521 0.132769 63 C s 406 -0.065177 50 C s
556 -0.048742 68 C s 321 0.045199 39 C s
472 0.040152 57 C s 356 -0.032167 44 C s
Vector 30 Occ=2.000000D+00 E=-1.016700D+01
MO Center= -3.4D-03, 1.3D+00, -5.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 0.780983 39 C s 356 -0.490244 44 C s
306 -0.284964 38 C s 271 0.155955 33 C s
371 0.139592 45 C s 256 -0.057899 32 C s
406 -0.055533 50 C s 471 -0.054990 57 C s
322 0.039990 39 C s 506 0.035247 62 C s
Vector 31 Occ=2.000000D+00 E=-8.218878D-01
MO Center= -1.3D-02, 2.8D-02, -1.9D-02, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.101055 44 C s 372 0.101195 45 C s
322 0.100228 39 C s 407 0.100351 50 C s
307 0.098033 38 C s 422 0.097875 51 C s
272 0.095786 33 C s 457 0.095472 56 C s
257 0.091222 32 C s 472 0.090631 57 C s
Vector 32 Occ=2.000000D+00 E=-8.192463D-01
MO Center= -5.7D-03, 8.9D-03, -1.3D-02, r^2= 7.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
557 -0.101584 68 C s 157 0.100868 20 C s
172 0.101156 21 C s 572 -0.100820 69 C s
522 -0.098857 63 C s 207 0.098286 26 C s
122 0.097382 15 C s 607 -0.097053 74 C s
507 -0.089855 62 C s 222 0.089396 27 C s
Vector 33 Occ=2.000000D+00 E=-8.148061D-01
MO Center= -3.3D-03, -4.5D-04, -1.6D-02, r^2= 8.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.102115 14 C s 622 0.101745 75 C s
357 -0.100741 44 C s 372 -0.100726 45 C s
72 0.098149 9 C s 657 0.097525 80 C s
122 0.096853 15 C s 607 0.097152 74 C s
322 -0.093512 39 C s 407 -0.093275 50 C s
Vector 34 Occ=2.000000D+00 E=-8.086005D-01
MO Center= -4.7D-03, -6.7D-03, -3.7D-02, r^2= 8.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.101365 9 C s 657 -0.101218 80 C s
272 -0.100373 33 C s 457 0.100410 56 C s
257 -0.099201 32 C s 472 0.098209 57 C s
57 0.095546 8 C s 672 -0.095432 81 C s
107 0.091508 14 C s 622 -0.091646 75 C s
Vector 35 Occ=2.000000D+00 E=-8.007121D-01
MO Center= 4.4D-02, -2.1D-01, -2.0D-01, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
672 0.102626 81 C s 522 -0.101515 63 C s
57 0.100865 8 C s 207 -0.100604 26 C s
357 0.098034 44 C s 372 0.098133 45 C s
507 -0.093861 62 C s 222 -0.093155 27 C s
707 0.092090 86 C s 22 0.090407 3 C s
Vector 36 Occ=2.000000D+00 E=-7.912623D-01
MO Center= -1.6D-02, 8.2D-02, 6.5D-02, r^2= 8.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.102593 38 C s 422 -0.102185 51 C s
22 0.099701 3 C s 172 -0.099900 21 C s
57 0.098834 8 C s 557 0.099105 68 C s
707 -0.099286 86 C s 672 -0.098315 81 C s
157 -0.091989 20 C s 572 0.091223 69 C s
Vector 37 Occ=2.000000D+00 E=-7.803846D-01
MO Center= -8.2D-04, 2.7D-02, 5.1D-02, r^2= 8.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.103163 3 C s 707 0.103071 86 C s
257 0.101805 32 C s 472 0.102129 57 C s
157 -0.099053 20 C s 572 -0.098980 69 C s
122 -0.096067 15 C s 607 -0.096080 74 C s
357 -0.094212 44 C s 372 -0.094161 45 C s
Vector 38 Occ=2.000000D+00 E=-7.682503D-01
MO Center= 4.3D-04, 2.2D-02, 4.9D-02, r^2= 9.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.101721 3 C s 707 -0.101670 86 C s
122 -0.098253 15 C s 607 0.098595 74 C s
222 0.096237 27 C s 507 -0.096213 62 C s
322 -0.093519 39 C s 407 0.093357 50 C s
307 -0.090545 38 C s 422 0.090115 51 C s
Vector 39 Occ=2.000000D+00 E=-7.550508D-01
MO Center= -2.0D-04, 2.8D-02, 5.7D-02, r^2= 9.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -0.101950 33 C s 457 -0.102241 56 C s
107 -0.101418 14 C s 622 -0.101560 75 C s
22 0.095111 3 C s 207 0.095044 26 C s
522 0.095185 63 C s 707 0.094968 86 C s
7 0.093832 2 C s 722 0.093609 87 C s
Vector 40 Occ=2.000000D+00 E=-7.409940D-01
MO Center= -1.7D-02, 9.9D-02, 9.9D-02, r^2= 9.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.101858 2 C s 322 0.101424 39 C s
407 -0.101294 50 C s 722 -0.101059 87 C s
257 -0.100457 32 C s 472 0.100406 57 C s
172 0.094753 21 C s 557 -0.094448 68 C s
107 -0.092040 14 C s 622 0.091799 75 C s
Vector 41 Occ=2.000000D+00 E=-7.263936D-01
MO Center= 1.4D-02, -6.4D-02, -4.2D-02, r^2= 9.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.106698 2 C s 722 0.107227 87 C s
657 -0.102052 80 C s 72 -0.101445 9 C s
157 0.101479 20 C s 572 0.101951 69 C s
507 -0.098788 62 C s 222 -0.098266 27 C s
307 0.094618 38 C s 422 0.095048 51 C s
Vector 42 Occ=2.000000D+00 E=-7.114522D-01
MO Center= -8.6D-04, -1.3D-03, -7.9D-03, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.109491 2 C s 722 -0.109530 87 C s
207 -0.101456 26 C s 522 0.101255 63 C s
322 -0.099122 39 C s 407 0.098944 50 C s
72 -0.095056 9 C s 657 0.095203 80 C s
11 0.094321 2 C s 122 0.094223 15 C s
Vector 43 Occ=2.000000D+00 E=-6.966161D-01
MO Center= -1.6D-03, 4.6D-03, -5.8D-05, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.108243 2 C s 722 0.108207 87 C s
307 -0.100913 38 C s 422 -0.100941 51 C s
122 0.098663 15 C s 607 0.098685 74 C s
11 0.095676 2 C s 172 -0.095575 21 C s
557 -0.095379 68 C s 726 0.095589 87 C s
Vector 44 Occ=2.000000D+00 E=-6.824522D-01
MO Center= -8.7D-04, 3.3D-03, 2.5D-03, r^2= 9.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.100332 2 C s 722 -0.100361 87 C s
57 -0.099670 8 C s 222 0.099257 27 C s
507 -0.099310 62 C s 672 0.099620 81 C s
272 -0.095779 33 C s 457 0.095653 56 C s
107 0.093535 14 C s 622 -0.093295 75 C s
Vector 45 Occ=2.000000D+00 E=-6.702171D-01
MO Center= 3.1D-03, -7.9D-03, 5.2D-03, r^2= 6.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.095441 26 C s 257 -0.095269 32 C s
472 -0.095098 57 C s 522 0.095493 63 C s
157 -0.093020 20 C s 572 -0.093081 69 C s
307 0.092189 38 C s 422 0.092055 51 C s
107 0.087843 14 C s 211 0.087998 26 C s
Vector 46 Occ=2.000000D+00 E=-6.437249D-01
MO Center= -7.9D-03, 2.1D-02, -9.8D-03, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.086001 26 C s 211 0.085810 26 C s
472 0.085653 57 C s 476 0.085645 57 C s
522 -0.085941 63 C s 526 -0.085786 63 C s
157 -0.085179 20 C s 257 -0.085417 32 C s
261 -0.085507 32 C s 161 -0.084797 20 C s
Vector 47 Occ=2.000000D+00 E=-6.357384D-01
MO Center= 2.9D-03, -5.4D-03, 5.2D-03, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.102459 2 C s 722 0.102534 87 C s
11 0.099983 2 C s 726 0.100048 87 C s
172 0.095481 21 C s 176 0.094916 21 C s
557 0.095338 68 C s 561 0.094869 68 C s
222 -0.093605 27 C s 507 -0.093669 62 C s
Vector 48 Occ=2.000000D+00 E=-6.263060D-01
MO Center= 1.9D-03, -4.7D-03, 5.0D-04, r^2= 9.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.096207 2 C s 307 -0.096146 38 C s
422 0.096079 51 C s 722 -0.096333 87 C s
311 -0.095575 38 C s 426 0.095524 51 C s
607 0.095111 74 C s 11 0.094481 2 C s
122 -0.094927 15 C s 726 -0.094585 87 C s
Vector 49 Occ=2.000000D+00 E=-6.175281D-01
MO Center= -1.7D-03, 2.0D-03, -1.1D-02, r^2= 8.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.094727 9 C s 522 -0.094708 63 C s
76 0.094116 9 C s 207 -0.094362 26 C s
657 0.094415 80 C s 211 -0.093817 26 C s
526 -0.094216 63 C s 661 0.093782 80 C s
322 0.090331 39 C s 407 0.090692 50 C s
Vector 50 Occ=2.000000D+00 E=-6.097306D-01
MO Center= -2.4D-02, 5.1D-02, -5.9D-02, r^2= 8.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.093376 27 C s 226 0.093036 27 C s
507 -0.092442 62 C s 157 0.091816 20 C s
511 -0.092030 62 C s 161 0.091327 20 C s
572 -0.091162 69 C s 576 -0.090709 69 C s
307 0.089712 38 C s 311 0.090023 38 C s
Vector 51 Occ=2.000000D+00 E=-6.026000D-01
MO Center= 4.1D-02, -6.1D-02, 1.7D-01, r^2= 8.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
472 0.091063 57 C s 476 0.091308 57 C s
257 0.090468 32 C s 261 0.090761 32 C s
322 0.090303 39 C s 407 0.090623 50 C s
326 0.090139 39 C s 411 0.090510 50 C s
626 0.090309 75 C s 622 0.089516 75 C s
Vector 52 Occ=2.000000D+00 E=-5.958506D-01
MO Center= -1.0D-02, 3.2D-02, 1.4D-02, r^2= 8.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.087951 33 C s 276 0.088091 33 C s
457 -0.087280 56 C s 461 -0.087404 56 C s
211 0.086826 26 C s 526 -0.086277 63 C s
207 0.085827 26 C s 522 -0.085274 63 C s
107 -0.083966 14 C s 622 0.083620 75 C s
Vector 53 Occ=2.000000D+00 E=-5.889152D-01
MO Center= -5.4D-03, 1.9D-02, 1.3D-02, r^2= 8.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.082925 15 C s 126 -0.082105 15 C s
607 -0.082478 74 C s 611 -0.081627 74 C s
22 0.080623 3 C s 26 0.080369 3 C s
707 0.080490 86 C s 711 0.080150 86 C s
222 0.078994 27 C s 507 0.079258 62 C s
Vector 54 Occ=2.000000D+00 E=-5.815039D-01
MO Center= -2.5D-03, 1.4D-02, 2.1D-02, r^2= 8.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.081829 3 C s 161 0.081775 20 C s
572 -0.081853 69 C s 576 -0.082053 69 C s
22 0.081239 3 C s 157 0.081611 20 C s
257 -0.081436 32 C s 711 -0.081610 86 C s
126 -0.080825 15 C s 472 0.081216 57 C s
Vector 55 Occ=2.000000D+00 E=-5.734658D-01
MO Center= 1.1D-02, -8.3D-03, 6.8D-02, r^2= 8.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -0.082632 8 C s 672 -0.083014 81 C s
26 0.081407 3 C s 676 -0.081519 81 C s
61 -0.081110 8 C s 711 0.081441 86 C s
422 -0.080767 51 C s 22 0.080101 3 C s
307 -0.080385 38 C s 707 0.080242 86 C s
Vector 56 Occ=2.000000D+00 E=-5.648398D-01
MO Center= -2.7D-02, -2.2D-02, -2.5D-01, r^2= 8.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -0.083159 8 C s 672 0.082001 81 C s
61 -0.080530 8 C s 26 0.079178 3 C s
676 0.079429 81 C s 711 -0.077682 86 C s
22 0.077169 3 C s 207 0.077487 26 C s
522 -0.076797 63 C s 211 0.075627 26 C s
Vector 57 Occ=2.000000D+00 E=-5.558306D-01
MO Center= 7.2D-03, -3.1D-02, -3.4D-02, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
661 0.078910 80 C s 76 0.078450 9 C s
72 0.077945 9 C s 657 0.078242 80 C s
57 -0.075816 8 C s 272 -0.076179 33 C s
457 -0.075976 56 C s 672 -0.076000 81 C s
276 -0.074711 33 C s 472 0.074911 57 C s
Vector 58 Occ=2.000000D+00 E=-5.469270D-01
MO Center= 5.4D-03, -2.0D-02, -1.7D-02, r^2= 8.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
661 -0.081707 80 C s 76 0.080963 9 C s
626 0.079140 75 C s 657 -0.079334 80 C s
72 0.078746 9 C s 111 -0.078865 14 C s
622 0.078776 75 C s 107 -0.078363 14 C s
357 0.077292 44 C s 361 0.077065 44 C s
Vector 59 Occ=2.000000D+00 E=-5.389331D-01
MO Center= 6.1D-03, -1.7D-02, -5.7D-03, r^2= 7.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.082626 21 C s 211 -0.081979 26 C s
561 0.082347 68 C s 161 -0.081328 20 C s
526 -0.081576 63 C s 576 -0.081510 69 C s
126 0.080204 15 C s 172 0.080512 21 C s
611 0.080253 74 C s 207 -0.079756 26 C s
Vector 60 Occ=2.000000D+00 E=-5.330983D-01
MO Center= 8.0D-03, -1.9D-02, 2.8D-03, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.086121 39 C s 361 -0.086146 44 C s
376 0.085887 45 C s 411 -0.085953 50 C s
276 0.082487 33 C s 311 -0.082548 38 C s
426 0.082692 51 C s 461 -0.082566 56 C s
322 0.081944 39 C s 357 -0.081938 44 C s
Vector 61 Occ=2.000000D+00 E=-4.747997D-01
MO Center= -3.4D-02, 7.9D-02, -3.9D-02, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.119064 44 C px 373 0.119128 45 C px
310 -0.104475 38 C pz 323 0.097832 39 C px
408 0.094741 50 C px 275 -0.090847 33 C pz
424 0.088386 51 C py 575 0.086869 69 C pz
459 0.086393 56 C py 524 0.080536 63 C py
Vector 62 Occ=2.000000D+00 E=-4.747241D-01
MO Center= 2.0D-02, -6.0D-02, 5.5D-03, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 0.112082 56 C pz 425 0.110901 51 C pz
223 0.098836 27 C px 208 0.097593 26 C px
508 -0.097294 62 C px 523 -0.096540 63 C px
309 0.093361 38 C py 473 -0.090056 57 C px
409 0.088960 50 C py 258 0.088225 32 C px
Vector 63 Occ=2.000000D+00 E=-4.705216D-01
MO Center= -3.7D-02, 9.1D-02, -1.2D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
610 0.117759 74 C pz 575 0.116148 69 C pz
125 0.093132 15 C pz 58 0.092508 8 C px
73 0.091989 9 C px 658 -0.088532 80 C px
673 -0.087930 81 C px 175 0.086852 21 C pz
559 0.085428 68 C py 625 0.084902 75 C pz
Vector 64 Occ=2.000000D+00 E=-4.701674D-01
MO Center= 5.6D-02, -2.0D-01, -7.4D-02, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.115657 26 C px 523 0.114171 63 C px
223 0.098620 27 C px 173 0.097582 21 C px
508 0.096813 62 C px 558 0.094198 68 C px
674 0.088703 81 C py 160 -0.085649 20 C pz
574 0.084405 69 C py 609 0.076583 74 C py
Vector 65 Occ=2.000000D+00 E=-4.652325D-01
MO Center= 3.6D-02, -1.2D-01, 6.1D-05, r^2= 9.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.102696 44 C px 373 0.101899 45 C px
673 0.097536 81 C px 58 0.096951 8 C px
610 -0.087516 74 C pz 310 -0.082142 38 C pz
625 -0.080384 75 C pz 658 0.080520 80 C px
73 0.078478 9 C px 125 0.077944 15 C pz
Vector 66 Occ=2.000000D+00 E=-4.630189D-01
MO Center= -4.0D-02, 1.5D-01, 3.3D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.101157 3 C pz 674 0.101157 81 C py
425 0.096081 51 C pz 23 -0.088034 3 C px
60 0.087403 8 C pz 709 0.083381 86 C py
708 0.082960 86 C px 275 0.078896 33 C pz
58 -0.077426 8 C px 673 0.072850 81 C px
Vector 67 Occ=2.000000D+00 E=-4.549117D-01
MO Center= -1.1D-02, 4.8D-02, 2.1D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.090740 3 C pz 23 0.088262 3 C px
709 0.086432 86 C py 473 -0.085778 57 C px
674 0.085978 81 C py 708 0.084757 86 C px
258 -0.083460 32 C px 508 -0.079084 62 C px
8 0.078445 2 C px 125 -0.078725 15 C pz
Vector 68 Occ=2.000000D+00 E=-4.474988D-01
MO Center= -2.7D-03, 1.1D-02, 3.0D-03, r^2= 7.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 0.106200 56 C py 259 0.099149 32 C py
424 0.099056 51 C py 309 -0.093567 38 C py
524 0.093260 63 C py 224 0.092319 27 C py
574 -0.090093 69 C py 374 -0.087771 45 C py
609 -0.088183 74 C py 274 -0.085886 33 C py
Vector 69 Occ=2.000000D+00 E=-4.462875D-01
MO Center= -2.6D-02, 7.9D-02, -6.2D-03, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
623 -0.110788 75 C px 108 0.109728 14 C px
425 -0.092629 51 C pz 8 -0.092123 2 C px
310 -0.090563 38 C pz 723 0.089647 87 C px
23 -0.089193 3 C px 708 0.086709 86 C px
508 -0.079603 62 C px 223 0.077837 27 C px
Vector 70 Occ=2.000000D+00 E=-4.401340D-01
MO Center= 1.0D-01, -2.4D-01, 1.1D-01, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 0.107730 39 C px 360 -0.107660 44 C pz
408 -0.107911 50 C px 558 -0.092830 68 C px
173 0.092348 21 C px 375 -0.087197 45 C pz
273 -0.083982 33 C px 525 -0.083380 63 C pz
208 0.082841 26 C px 458 0.081523 56 C px
Vector 71 Occ=2.000000D+00 E=-4.401157D-01
MO Center= -9.1D-02, 2.4D-01, -4.7D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.127445 14 C px 623 0.127344 75 C px
658 0.100832 80 C px 708 -0.099422 86 C px
73 0.098845 9 C px 23 -0.097409 3 C px
160 -0.097382 20 C pz 723 -0.092656 87 C px
460 0.091887 56 C pz 8 -0.090752 2 C px
Vector 72 Occ=2.000000D+00 E=-4.356896D-01
MO Center= 6.0D-03, -5.1D-02, -9.8D-02, r^2= 9.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.128902 9 C py 524 0.113371 63 C py
159 -0.106262 20 C py 660 -0.103417 80 C pz
109 0.099969 14 C py 559 0.096736 68 C py
175 -0.095906 21 C pz 625 -0.092508 75 C pz
575 0.089493 69 C pz 9 0.087775 2 C py
Vector 73 Occ=2.000000D+00 E=-4.318019D-01
MO Center= 8.6D-02, -2.3D-01, 1.1D-01, r^2= 8.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.101140 32 C px 575 -0.098716 69 C pz
425 0.095213 51 C pz 73 0.092279 9 C px
108 0.092036 14 C px 610 -0.091306 74 C pz
8 -0.083149 2 C px 359 -0.082742 44 C py
224 -0.078797 27 C py 660 0.079015 80 C pz
Vector 74 Occ=2.000000D+00 E=-4.316831D-01
MO Center= -9.2D-02, 2.8D-01, -5.6D-02, r^2= 7.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
473 -0.139627 57 C px 558 0.136386 68 C px
173 0.135671 21 C px 208 0.101660 26 C px
258 -0.094257 32 C px 125 0.092769 15 C pz
586 -0.092743 70 H s 501 -0.090539 61 H s
210 -0.089646 26 C pz 236 0.078752 28 H s
Vector 75 Occ=2.000000D+00 E=-4.228697D-01
MO Center= -1.4D-01, 3.7D-01, -7.3D-02, r^2= 6.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
408 0.153430 50 C px 323 -0.138491 39 C px
74 0.104477 9 C py 436 -0.095485 52 H s
351 -0.093385 43 H s 258 -0.092189 32 C px
373 0.090755 45 C px 725 0.090896 87 C pz
173 0.085838 21 C px 310 0.085820 38 C pz
Vector 76 Occ=2.000000D+00 E=-4.227046D-01
MO Center= 1.7D-01, -3.8D-01, 1.3D-01, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.138355 51 C pz 460 0.123498 56 C pz
510 -0.119710 62 C pz 309 -0.107611 38 C py
275 -0.105277 33 C pz 536 0.092967 64 H s
451 0.090107 55 H s 336 -0.085052 40 H s
575 -0.083595 69 C pz 251 -0.082430 31 H s
Vector 77 Occ=2.000000D+00 E=-4.218880D-01
MO Center= -1.1D-02, -1.6D-02, -2.0D-02, r^2= 7.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.128357 44 C pz 374 0.113909 45 C py
275 -0.096099 33 C pz 124 0.088201 15 C py
610 0.088383 74 C pz 74 -0.082459 9 C py
558 -0.082405 68 C px 173 0.080404 21 C px
660 -0.079968 80 C pz 424 -0.078800 51 C py
Vector 78 Occ=2.000000D+00 E=-4.106282D-01
MO Center= -2.2D-02, 1.0D-01, 6.8D-02, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.152516 2 C py 725 -0.151976 87 C pz
36 0.107886 4 H s 459 -0.106813 56 C py
751 -0.106511 91 H s 160 -0.103169 20 C pz
74 0.095194 9 C py 37 0.091825 4 H s
752 -0.090471 91 H s 524 -0.088952 63 C py
Vector 79 Occ=2.000000D+00 E=-4.053173D-01
MO Center= -6.0D-04, 6.0D-02, 1.5D-01, r^2= 1.6D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
725 0.188337 87 C pz 10 0.151474 2 C pz
751 0.123500 91 H s 9 0.122765 2 C py
36 0.122913 4 H s 37 0.108739 4 H s
752 0.109044 91 H s 675 -0.106399 81 C pz
710 0.095775 86 C pz 60 -0.092423 8 C pz
Vector 80 Occ=2.000000D+00 E=-4.005895D-01
MO Center= 2.8D-02, -8.7D-02, 1.2D-02, r^2= 1.4D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.164385 2 C pz 60 -0.147811 8 C pz
725 -0.135812 87 C pz 710 -0.106743 86 C pz
674 0.105498 81 C py 675 0.105696 81 C pz
724 -0.103723 87 C py 746 0.093868 90 H s
41 -0.092946 5 H s 110 0.087514 14 C pz
Vector 81 Occ=2.000000D+00 E=-3.939870D-01
MO Center= -8.7D-01, 2.0D+00, -1.2D+00, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.127093 8 C pz 8 0.105072 2 C px
110 -0.104241 14 C pz 360 0.103048 44 C pz
674 0.103129 81 C py 724 -0.099927 87 C py
73 -0.095434 9 C px 75 0.094111 9 C pz
374 0.094094 45 C py 660 0.091544 80 C pz
Vector 82 Occ=2.000000D+00 E=-3.939453D-01
MO Center= 8.4D-01, -2.0D+00, 1.0D+00, r^2= 9.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
723 0.134681 87 C px 573 -0.117106 69 C px
608 0.114149 74 C px 623 0.111482 75 C px
158 -0.104842 20 C px 673 -0.104285 81 C px
123 0.103483 15 C px 458 -0.102823 56 C px
423 0.100879 51 C px 8 0.099290 2 C px
Vector 83 Occ=2.000000D+00 E=-3.898212D-01
MO Center= 1.8D-02, -5.3D-02, -1.1D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.119236 14 C px 623 -0.119636 75 C px
573 0.118832 69 C px 608 -0.119325 74 C px
158 -0.118224 20 C px 123 0.117161 15 C px
8 0.113460 2 C px 723 -0.113711 87 C px
673 0.102418 81 C px 58 -0.100777 8 C px
Vector 84 Occ=2.000000D+00 E=-3.869548D-01
MO Center= -4.3D-03, -1.3D-02, -5.7D-02, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.135907 62 C pz 375 0.127671 45 C pz
410 -0.122958 50 C pz 325 -0.116852 39 C pz
225 -0.114375 27 C pz 260 0.112246 32 C pz
460 0.105182 56 C pz 560 0.101149 68 C pz
359 0.097389 44 C py 475 0.093611 57 C pz
Vector 85 Occ=2.000000D+00 E=-3.856045D-01
MO Center= 4.8D-03, 1.9D-02, 8.4D-02, r^2= 8.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
558 0.119231 68 C px 173 0.116089 21 C px
459 0.095694 56 C py 159 0.093691 20 C py
308 -0.092327 38 C px 423 -0.091935 51 C px
575 -0.089664 69 C pz 273 0.088575 33 C px
458 0.086698 56 C px 508 -0.079219 62 C px
Vector 86 Occ=2.000000D+00 E=-3.814279D-01
MO Center= 7.2D-03, 4.1D-03, 7.0D-02, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
408 0.149845 50 C px 323 0.146692 39 C px
309 0.127326 38 C py 425 -0.103333 51 C pz
373 -0.095513 45 C px 358 -0.093533 44 C px
436 -0.091799 52 H s 351 0.091336 43 H s
159 0.090039 20 C py 458 -0.086070 56 C px
Vector 87 Occ=2.000000D+00 E=-3.800961D-01
MO Center= 6.8D-04, -7.9D-03, -6.6D-03, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 -0.134366 44 C pz 258 0.129674 32 C px
473 -0.128733 57 C px 374 -0.119685 45 C py
459 -0.106203 56 C py 558 -0.088265 68 C px
173 0.085050 21 C px 275 -0.083616 33 C pz
308 -0.082678 38 C px 423 0.082726 51 C px
Vector 88 Occ=2.000000D+00 E=-3.787438D-01
MO Center= 4.3D-03, -1.9D-03, 2.0D-02, r^2= 7.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.125559 32 C pz 560 -0.120366 68 C pz
475 -0.117193 57 C pz 175 0.115595 21 C pz
225 -0.100751 27 C pz 125 -0.098100 15 C pz
525 0.095254 63 C pz 425 0.094492 51 C pz
210 -0.091795 26 C pz 510 0.088726 62 C pz
Vector 89 Occ=2.000000D+00 E=-3.696146D-01
MO Center= -2.9D-03, 2.5D-02, 3.4D-02, r^2= 8.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.110661 39 C pz 410 0.106134 50 C pz
8 -0.095934 2 C px 223 0.092552 27 C px
723 0.092986 87 C px 508 -0.091134 62 C px
58 0.087410 8 C px 673 -0.086923 81 C px
373 0.084635 45 C px 125 -0.083111 15 C pz
Vector 90 Occ=2.000000D+00 E=-3.614549D-01
MO Center= -6.8D-02, 1.8D-01, -5.5D-02, r^2= 1.4D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.154841 2 C px 723 0.150077 87 C px
58 -0.113775 8 C px 673 -0.111337 81 C px
1 -0.103265 1 H s 756 0.101509 92 H s
73 0.098545 9 C px 158 0.096037 20 C px
625 -0.096306 75 C pz 658 0.095319 80 C px
Vector 91 Occ=2.000000D+00 E=-3.590043D-01
MO Center= 6.4D-02, -1.6D-01, 6.8D-02, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
723 -0.143172 87 C px 8 0.140887 2 C px
658 -0.109214 80 C px 73 0.107535 9 C px
756 -0.096386 92 H s 1 -0.094405 1 H s
158 0.092473 20 C px 573 -0.092883 69 C px
673 0.090955 81 C px 58 -0.089516 8 C px
Vector 92 Occ=2.000000D+00 E=-3.538185D-01
MO Center= -6.7D-01, 1.8D+00, -7.8D-01, r^2= 1.7D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.192840 2 C pz 25 -0.160805 3 C pz
724 -0.150937 87 C py 709 0.143414 86 C py
75 0.135588 9 C pz 660 -0.111614 80 C pz
110 -0.110225 14 C pz 42 -0.105776 5 H s
41 -0.105201 5 H s 46 -0.098951 6 H s
Vector 93 Occ=2.000000D+00 E=-3.533875D-01
MO Center= 6.8D-01, -1.7D+00, 1.0D+00, r^2= 1.6D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
724 0.178049 87 C py 709 -0.166756 86 C py
10 0.162941 2 C pz 25 -0.137160 3 C pz
660 0.132621 80 C pz 75 0.113082 9 C pz
747 -0.110866 90 H s 746 -0.110181 90 H s
741 -0.103098 89 H s 742 -0.100243 89 H s
Vector 94 Occ=2.000000D+00 E=-3.458362D-01
MO Center= -1.3D-01, 3.1D-01, -1.8D-01, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -0.110362 44 C px 373 0.104954 45 C px
160 0.102962 20 C pz 310 0.102530 38 C pz
225 0.100623 27 C pz 375 0.094868 45 C pz
392 0.090316 47 H s 325 -0.087974 39 C pz
397 0.088098 48 H s 391 0.086889 47 H s
Vector 95 Occ=2.000000D+00 E=-3.456937D-01
MO Center= 5.2D-02, -1.2D-01, 1.3D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 0.131156 56 C pz 259 0.117567 32 C py
324 0.112751 39 C py 274 -0.110299 33 C py
424 -0.109540 51 C py 408 0.101911 50 C px
310 0.100889 38 C pz 409 0.101301 50 C py
525 0.099731 63 C pz 473 0.099105 57 C px
Vector 96 Occ=2.000000D+00 E=-3.452262D-01
MO Center= 2.0D-02, -4.6D-02, 4.9D-02, r^2= 8.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.126187 20 C pz 559 0.103880 68 C py
623 0.101152 75 C px 108 0.099319 14 C px
610 0.098411 74 C pz 574 -0.096402 69 C py
597 0.093141 72 H s 192 -0.091815 23 H s
225 0.090557 27 C pz 592 0.090037 71 H s
Vector 97 Occ=2.000000D+00 E=-3.449211D-01
MO Center= 4.1D-02, -1.1D-01, 4.9D-02, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 -0.100869 56 C pz 310 0.095193 38 C pz
323 0.088156 39 C px 425 0.088431 51 C pz
408 -0.086300 50 C px 275 -0.085293 33 C pz
297 0.085502 36 H s 442 -0.085453 53 H s
492 0.085443 59 H s 342 -0.084915 41 H s
Vector 98 Occ=2.000000D+00 E=-3.429948D-01
MO Center= 7.0D-03, -8.8D-03, 1.7D-03, r^2= 7.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.128494 14 C py 124 -0.120260 15 C py
610 -0.112617 74 C pz 525 -0.111701 63 C pz
359 -0.109380 44 C py 209 -0.106416 26 C py
624 -0.106125 75 C py 259 0.104988 32 C py
274 -0.093870 33 C py 460 -0.090801 56 C pz
Vector 99 Occ=2.000000D+00 E=-3.372852D-01
MO Center= -2.6D-03, 2.6D-02, 2.9D-02, r^2= 8.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
409 -0.138744 50 C py 324 -0.132600 39 C py
509 0.129659 62 C py 109 0.128807 14 C py
424 0.129063 51 C py 124 -0.122846 15 C py
209 -0.118895 26 C py 309 0.106902 38 C py
610 0.102373 74 C pz 9 -0.100667 2 C py
Vector 100 Occ=2.000000D+00 E=-3.363926D-01
MO Center= -9.3D-05, 2.4D-04, 3.5D-02, r^2= 6.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
508 0.104858 62 C px 223 0.102367 27 C px
460 0.100089 56 C pz 425 -0.089022 51 C pz
358 0.087302 44 C px 310 0.086606 38 C pz
275 -0.085765 33 C pz 373 0.083385 45 C px
323 -0.082601 39 C px 175 0.081645 21 C pz
Vector 101 Occ=2.000000D+00 E=-3.304164D-01
MO Center= 7.7D-03, 3.0D-02, 1.5D-01, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.121468 3 C px 708 -0.120416 86 C px
47 -0.097215 6 H s 709 -0.097220 86 C py
742 -0.097546 89 H s 46 -0.091671 6 H s
737 0.091722 88 H s 741 -0.091965 89 H s
52 0.090741 7 H s 736 0.090915 88 H s
Vector 102 Occ=2.000000D+00 E=-3.300678D-01
MO Center= -5.0D-03, 2.7D-02, 1.9D-02, r^2= 8.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 -0.132594 57 C py 359 -0.131027 44 C py
274 -0.130258 33 C py 259 0.127637 32 C py
459 0.119810 56 C py 374 0.117714 45 C py
559 -0.114695 68 C py 9 0.109974 2 C py
574 0.108701 69 C py 174 0.102524 21 C py
Vector 103 Occ=2.000000D+00 E=-3.260353D-01
MO Center= -3.1D-02, 1.4D-01, 9.7D-02, r^2= 1.5D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.173150 3 C px 708 0.170731 86 C px
52 0.137105 7 H s 737 -0.135855 88 H s
51 0.126956 7 H s 736 -0.125874 88 H s
58 -0.113966 8 C px 673 -0.114462 81 C px
8 -0.105503 2 C px 723 -0.104055 87 C px
Vector 104 Occ=2.000000D+00 E=-3.231392D-01
MO Center= -4.1D-02, 1.0D-01, -2.9D-02, r^2= 9.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
574 0.145284 69 C py 559 -0.138670 68 C py
174 -0.130026 21 C py 159 0.126479 20 C py
424 -0.119733 51 C py 409 0.117353 50 C py
659 0.116073 80 C py 324 0.113148 39 C py
9 -0.104048 2 C py 74 0.099766 9 C py
Vector 105 Occ=2.000000D+00 E=-3.225085D-01
MO Center= 1.0D-02, -9.2D-03, 1.2D-02, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
708 -0.161511 86 C px 23 0.157817 3 C px
673 0.147674 81 C px 58 -0.140763 8 C px
737 0.132976 88 H s 52 0.131003 7 H s
697 0.120951 84 H s 92 0.118098 11 H s
736 0.116584 88 H s 51 0.114762 7 H s
Vector 106 Occ=2.000000D+00 E=-3.184375D-01
MO Center= -1.6D-01, 3.3D-01, -1.8D-01, r^2= 8.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -0.140977 33 C py 259 0.134905 32 C py
409 -0.130061 50 C py 124 0.111308 15 C py
58 0.107040 8 C px 475 -0.105886 57 C pz
673 0.103849 81 C px 325 0.099196 39 C pz
459 -0.094735 56 C py 73 -0.094091 9 C px
Vector 107 Occ=2.000000D+00 E=-3.180589D-01
MO Center= 2.2D-01, -6.1D-01, -8.5D-02, r^2= 7.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 0.129438 45 C py 524 -0.128636 63 C py
359 -0.122416 44 C py 509 0.118189 62 C py
659 -0.112909 80 C py 209 0.111857 26 C py
224 -0.112182 27 C py 574 -0.111819 69 C py
674 0.110189 81 C py 424 0.101349 51 C py
Vector 108 Occ=2.000000D+00 E=-3.037617D-01
MO Center= -2.1D+00, 5.2D+00, -2.8D+00, r^2= 9.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.226683 8 C py 24 -0.191985 3 C py
74 -0.192870 9 C py 102 0.156696 13 H s
101 0.136797 13 H s 9 0.135457 2 C py
25 -0.134252 3 C pz 710 -0.121705 86 C pz
109 0.119564 14 C py 37 0.115019 4 H s
Vector 109 Occ=2.000000D+00 E=-3.035851D-01
MO Center= 2.1D+00, -5.3D+00, 2.5D+00, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
710 -0.225668 86 C pz 675 0.212136 81 C pz
660 -0.159134 80 C pz 687 0.150344 82 H s
725 0.143703 87 C pz 686 0.131794 82 H s
59 -0.125958 8 C py 659 0.120618 80 C py
752 0.115952 91 H s 609 0.112025 74 C py
Vector 110 Occ=2.000000D+00 E=-3.018349D-01
MO Center= -3.7D-02, 7.1D-02, -9.3D-02, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
375 0.142763 45 C pz 410 -0.131624 50 C pz
225 -0.127119 27 C pz 273 0.123768 33 C px
308 -0.123948 38 C px 423 -0.124067 51 C px
360 -0.123167 44 C pz 458 0.121569 56 C px
260 0.117601 32 C pz 210 0.102220 26 C pz
Vector 111 Occ=2.000000D+00 E=-3.010724D-01
MO Center= -4.3D-03, 6.3D-03, -2.5D-02, r^2= 6.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.131483 27 C pz 525 -0.125601 63 C pz
260 -0.122970 32 C pz 158 -0.121247 20 C px
573 0.120705 69 C px 123 0.117023 15 C px
608 -0.114895 74 C px 560 0.113567 68 C pz
510 0.111656 62 C pz 210 -0.109520 26 C pz
Vector 112 Occ=2.000000D+00 E=-3.001719D-01
MO Center= 1.1D-02, -2.4D-02, 8.1D-03, r^2= 7.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -0.133665 14 C pz 75 0.130335 9 C pz
273 -0.115747 33 C px 308 0.114310 38 C px
458 -0.114508 56 C px 423 0.112385 51 C px
659 -0.107572 80 C py 624 0.104853 75 C py
60 -0.097700 8 C pz 87 0.091727 10 H s
Vector 113 Occ=2.000000D+00 E=-2.988995D-01
MO Center= -3.9D-02, 9.8D-02, -5.3D-02, r^2= 6.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.144428 44 C py 624 0.134420 75 C py
374 -0.128705 45 C py 659 -0.118718 80 C py
110 0.117929 14 C pz 324 -0.118400 39 C py
309 0.115522 38 C py 609 -0.115763 74 C py
674 0.115612 81 C py 425 0.113485 51 C pz
Vector 114 Occ=2.000000D+00 E=-2.985803D-01
MO Center= 6.0D-02, -1.1D-01, 1.3D-01, r^2= 6.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 0.144005 50 C pz 325 -0.116776 39 C pz
360 0.116556 44 C pz 375 -0.115828 45 C pz
123 -0.115059 15 C px 608 -0.114767 74 C px
158 0.112054 20 C px 573 0.109931 69 C px
402 0.104340 49 H s 387 -0.102665 46 H s
Vector 115 Occ=2.000000D+00 E=-2.983845D-01
MO Center= 6.8D-03, -2.7D-02, -1.5D-02, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -0.108983 14 C pz 75 0.107822 9 C pz
273 -0.105482 33 C px 458 0.102498 56 C px
358 0.097453 44 C px 373 -0.097400 45 C px
308 0.095912 38 C px 423 -0.093801 51 C px
392 -0.091522 47 H s 397 -0.089951 48 H s
Vector 116 Occ=2.000000D+00 E=-2.961676D-01
MO Center= 1.7D-03, -1.1D-02, -1.5D-02, r^2= 7.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
509 0.152805 62 C py 624 -0.135614 75 C py
260 0.131693 32 C pz 524 -0.130835 63 C py
110 0.128017 14 C pz 474 -0.127662 57 C py
225 -0.116449 27 C pz 559 0.112305 68 C py
609 0.112182 74 C py 275 -0.111412 33 C pz
Vector 117 Occ=2.000000D+00 E=-2.958420D-01
MO Center= -4.3D-02, 1.2D-01, -4.2D-02, r^2= 7.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
560 0.157094 68 C pz 525 -0.128111 63 C pz
209 0.124435 26 C py 174 -0.123475 21 C py
575 -0.121981 69 C pz 510 0.112767 62 C pz
252 0.108878 31 H s 224 -0.107748 27 C py
175 -0.105405 21 C pz 475 -0.103519 57 C pz
Vector 118 Occ=2.000000D+00 E=-2.955850D-01
MO Center= 4.1D-02, -1.1D-01, 3.8D-02, r^2= 8.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
523 -0.128085 63 C px 208 0.127052 26 C px
242 -0.109429 29 H s 547 -0.108254 66 H s
642 0.108223 77 H s 123 -0.107602 15 C px
147 0.102868 18 H s 608 0.102873 74 C px
158 0.100915 20 C px 202 -0.101212 25 H s
Vector 119 Occ=2.000000D+00 E=-2.941526D-01
MO Center= 7.6D-03, -1.7D-02, 1.8D-02, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.148786 44 C py 324 -0.140408 39 C py
374 -0.140610 45 C py 474 -0.134829 57 C py
309 0.131270 38 C py 509 0.125807 62 C py
524 -0.122013 63 C py 459 0.120776 56 C py
209 0.116002 26 C py 260 -0.106724 32 C pz
Vector 120 Occ=2.000000D+00 E=-2.934854D-01
MO Center= 1.7D-02, -4.2D-02, 1.8D-02, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.139313 44 C px 373 -0.139841 45 C px
392 -0.121011 47 H s 397 -0.120241 48 H s
475 0.117834 57 C pz 492 0.114712 59 H s
297 0.113424 36 H s 460 -0.113056 56 C pz
497 0.110581 60 H s 292 0.109547 35 H s
Vector 121 Occ=2.000000D+00 E=-2.933268D-01
MO Center= 1.4D-02, -3.6D-02, 1.3D-02, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 -0.133132 39 C pz 223 0.121327 27 C px
508 0.121212 62 C px 347 -0.116574 42 H s
442 0.116300 53 H s 342 -0.114299 41 H s
447 0.113602 54 H s 310 0.111903 38 C pz
410 0.111653 50 C pz 208 -0.106087 26 C px
Vector 122 Occ=0.000000D+00 E= 9.779306D-02
MO Center= -2.9D+00, 7.1D+00, -3.7D+00, r^2= 8.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.862576 3 C s 61 0.754026 8 C s
11 0.705602 2 C s 111 0.645904 14 C s
76 0.611697 9 C s 52 -0.562617 7 H s
92 -0.561938 11 H s 87 -0.516073 10 H s
47 -0.446341 6 H s 137 -0.445588 16 H s
Vector 123 Occ=0.000000D+00 E= 9.783847D-02
MO Center= 2.9D+00, -7.2D+00, 3.5D+00, r^2= 9.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
711 0.883175 86 C s 676 0.775508 81 C s
726 0.739801 87 C s 626 0.639950 75 C s
661 0.592602 80 C s 697 -0.573357 84 H s
737 -0.574493 88 H s 702 -0.532580 85 H s
742 -0.464348 89 H s 747 -0.445897 90 H s
Vector 124 Occ=0.000000D+00 E= 9.939052D-02
MO Center= 1.1D-02, -9.2D-03, -1.9D-02, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.536640 32 C s 476 -0.532543 57 C s
226 0.520577 27 C s 511 -0.507264 62 C s
176 0.497118 21 C s 561 -0.496833 68 C s
526 -0.479181 63 C s 211 0.472399 26 C s
311 0.459859 38 C s 426 -0.446387 51 C s
Vector 125 Occ=0.000000D+00 E= 1.000935D-01
MO Center= 4.7D-02, -1.1D-01, 1.2D-02, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 0.727377 50 C s 326 0.721796 39 C s
376 0.702315 45 C s 361 0.683525 44 C s
461 0.531707 56 C s 276 0.505656 33 C s
352 -0.502348 43 H s 437 -0.502304 52 H s
402 -0.484270 49 H s 387 -0.474503 46 H s
Vector 126 Occ=0.000000D+00 E= 1.004809D-01
MO Center= 6.9D-02, -1.6D-01, 4.7D-02, r^2= 6.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
526 0.604272 63 C s 561 0.595930 68 C s
176 0.586536 21 C s 211 0.583091 26 C s
261 0.506541 32 C s 611 0.507630 74 C s
476 0.503902 57 C s 126 0.481232 15 C s
226 0.453512 27 C s 511 0.440286 62 C s
Vector 127 Occ=0.000000D+00 E= 1.038798D-01
MO Center= -1.5D-01, 4.3D-01, -1.4D-01, r^2= 9.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.613906 2 C s 726 -0.569561 87 C s
126 -0.549585 15 C s 611 0.525087 74 C s
311 0.497553 38 C s 161 -0.488682 20 C s
276 0.490994 33 C s 426 -0.488329 51 C s
461 -0.484929 56 C s 576 0.457892 69 C s
Vector 128 Occ=0.000000D+00 E= 1.085859D-01
MO Center= -2.6D-02, 1.7D-03, -5.3D-02, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 0.546308 56 C s 276 -0.533706 33 C s
426 -0.517888 51 C s 311 0.502634 38 C s
176 0.490550 21 C s 561 -0.487712 68 C s
392 0.449379 47 H s 437 0.445770 52 H s
352 -0.442799 43 H s 397 -0.439432 48 H s
Vector 129 Occ=0.000000D+00 E= 1.086322D-01
MO Center= -2.2D-03, 3.1D-02, 6.0D-02, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.601948 62 C s 226 0.594659 27 C s
411 -0.514235 50 C s 347 0.484692 42 H s
326 -0.481752 39 C s 442 0.482756 53 H s
376 0.438265 45 C s 126 -0.413657 15 C s
261 -0.407979 32 C s 361 0.409454 44 C s
Vector 130 Occ=0.000000D+00 E= 1.097241D-01
MO Center= 2.4D-02, -3.9D-02, 2.6D-02, r^2= 9.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.703845 2 C s 726 0.700525 87 C s
261 0.549592 32 C s 476 0.548346 57 C s
76 -0.499769 9 C s 661 -0.490451 80 C s
361 -0.464139 44 C s 376 -0.449771 45 C s
611 -0.409574 74 C s 161 -0.405619 20 C s
Vector 131 Occ=0.000000D+00 E= 1.121653D-01
MO Center= 4.6D-04, -1.3D-02, 1.3D-03, r^2= 8.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.561847 32 C s 476 -0.551642 57 C s
126 0.501235 15 C s 661 0.465412 80 C s
611 -0.462679 74 C s 192 0.443182 23 H s
597 -0.445118 72 H s 161 -0.440477 20 C s
76 -0.429588 9 C s 637 0.429127 76 H s
Vector 132 Occ=0.000000D+00 E= 1.123748D-01
MO Center= -1.2D-02, 2.7D-02, 3.3D-02, r^2= 8.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.555691 26 C s 576 -0.531243 69 C s
526 0.521668 63 C s 187 0.511717 22 H s
602 0.513399 73 H s 176 -0.505500 21 C s
561 -0.500653 68 C s 161 -0.477854 20 C s
547 -0.449686 66 H s 242 -0.429777 29 H s
Vector 133 Occ=0.000000D+00 E= 1.176462D-01
MO Center= 1.9D-01, -3.8D-01, 2.9D-01, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
626 0.661642 75 C s 726 -0.664782 87 C s
11 0.640176 2 C s 526 -0.579111 63 C s
211 0.559326 26 C s 647 -0.556515 78 H s
276 -0.539870 33 C s 461 0.521117 56 C s
142 0.502524 17 H s 111 -0.498214 14 C s
Vector 134 Occ=0.000000D+00 E= 1.179443D-01
MO Center= -1.6D-01, 3.5D-01, -1.6D-01, r^2= 9.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.691604 14 C s 361 0.564569 44 C s
626 0.542903 75 C s 576 -0.482706 69 C s
137 -0.467831 16 H s 376 0.464916 45 C s
611 0.461432 74 C s 126 0.458550 15 C s
326 -0.458867 39 C s 411 -0.453014 50 C s
Vector 135 Occ=0.000000D+00 E= 1.187801D-01
MO Center= -3.5D-02, 7.9D-02, -7.7D-02, r^2= 9.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.550065 2 C s 76 -0.541254 9 C s
411 0.540580 50 C s 661 0.541491 80 C s
726 -0.538237 87 C s 102 0.534110 13 H s
311 -0.532662 38 C s 326 -0.531477 39 C s
687 -0.526291 82 H s 426 0.522277 51 C s
Vector 136 Occ=0.000000D+00 E= 1.257697D-01
MO Center= 1.6D-02, -4.9D-02, 9.7D-04, r^2= 9.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.683617 27 C s 511 -0.677511 62 C s
626 -0.530907 75 C s 111 0.528067 14 C s
261 -0.493550 32 C s 302 0.476405 37 H s
476 0.476994 57 C s 487 -0.472863 58 H s
661 0.454625 80 C s 76 -0.423928 9 C s
Vector 137 Occ=0.000000D+00 E= 1.266567D-01
MO Center= -1.3D-02, -6.4D-03, -7.1D-02, r^2= 9.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.678994 51 C s 311 0.665383 38 C s
61 0.537654 8 C s 676 0.531700 81 C s
102 -0.509645 13 H s 687 -0.505875 82 H s
26 -0.489780 3 C s 711 -0.489944 86 C s
76 0.439699 9 C s 461 -0.427043 56 C s
Vector 138 Occ=0.000000D+00 E= 1.287334D-01
MO Center= 4.8D-03, 2.1D-02, 7.7D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
726 0.887260 87 C s 11 0.882327 2 C s
276 -0.532076 33 C s 176 0.527912 21 C s
461 -0.530128 56 C s 561 0.527649 68 C s
626 -0.474942 75 C s 111 -0.469651 14 C s
747 -0.430828 90 H s 42 -0.426893 5 H s
Vector 139 Occ=0.000000D+00 E= 1.351186D-01
MO Center= 4.5D-02, -1.3D-01, 2.7D-02, r^2= 8.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.647755 32 C s 476 0.646888 57 C s
411 -0.640257 50 C s 326 -0.623808 39 C s
526 -0.561432 63 C s 376 0.552374 45 C s
211 -0.539205 26 C s 361 0.541551 44 C s
552 0.517924 67 H s 237 0.508945 28 H s
Vector 140 Occ=0.000000D+00 E= 1.366332D-01
MO Center= 2.5D-02, -1.1D-01, -9.1D-02, r^2= 9.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
676 -0.669255 81 C s 61 0.664812 8 C s
176 0.581670 21 C s 561 -0.576509 68 C s
711 0.518338 86 C s 26 -0.506116 3 C s
211 -0.445047 26 C s 326 -0.437808 39 C s
526 0.426374 63 C s 352 0.409951 43 H s
Vector 141 Occ=0.000000D+00 E= 1.415153D-01
MO Center= -7.7D-04, 3.3D-02, 6.7D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.878598 2 C s 726 -0.882529 87 C s
476 0.520964 57 C s 261 -0.511553 32 C s
126 0.478739 15 C s 611 -0.474962 74 C s
42 -0.468441 5 H s 747 0.470448 90 H s
226 -0.429626 27 C s 361 0.426259 44 C s
Vector 142 Occ=0.000000D+00 E= 1.453954D-01
MO Center= -4.7D-02, 1.0D-01, -1.0D-01, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 -0.595994 38 C s 426 -0.597560 51 C s
61 0.585533 8 C s 126 -0.585501 15 C s
676 0.584070 81 C s 176 0.580050 21 C s
561 0.572421 68 C s 611 -0.570715 74 C s
92 -0.505413 11 H s 697 -0.493603 84 H s
Vector 143 Occ=0.000000D+00 E= 1.480524D-01
MO Center= 2.5D-03, 1.6D-02, 4.5D-02, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
737 0.523126 88 H s 52 -0.519387 7 H s
2 0.511219 1 H s 757 -0.510881 92 H s
192 0.454006 23 H s 597 -0.449447 72 H s
302 0.444043 37 H s 487 -0.446161 58 H s
611 -0.435490 74 C s 126 0.424066 15 C s
Vector 144 Occ=0.000000D+00 E= 1.548145D-01
MO Center= 2.9D-02, -3.4D-02, 1.0D-01, r^2= 9.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
726 0.599045 87 C s 11 0.589063 2 C s
361 -0.514944 44 C s 376 -0.516379 45 C s
747 -0.512385 90 H s 42 -0.506653 5 H s
637 -0.487632 76 H s 152 -0.484879 19 H s
611 0.486850 74 C s 126 0.478443 15 C s
Vector 145 Occ=0.000000D+00 E= 1.559198D-01
MO Center= 1.8D-02, -1.7D-02, 8.4D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
597 0.619383 72 H s 192 0.614513 23 H s
511 0.584086 62 C s 226 0.574398 27 C s
757 0.530576 92 H s 2 0.525830 1 H s
737 -0.441447 88 H s 52 -0.435907 7 H s
576 -0.416081 69 C s 161 -0.408190 20 C s
Vector 146 Occ=0.000000D+00 E= 1.595927D-01
MO Center= -2.6D-02, 5.8D-02, -7.0D-02, r^2= 9.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.523964 4 H s 752 -0.511018 91 H s
161 0.470216 20 C s 576 -0.468472 69 C s
147 0.432736 18 H s 287 -0.428776 34 H s
502 0.429557 61 H s 642 -0.430153 77 H s
252 -0.413997 31 H s 352 -0.410222 43 H s
Vector 147 Occ=0.000000D+00 E= 1.613914D-01
MO Center= -1.8D-02, 5.4D-02, 2.1D-03, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.476368 32 C s 476 -0.478068 57 C s
347 0.462213 42 H s 364 0.460688 44 C pz
442 -0.459685 53 H s 514 0.450481 62 C pz
413 0.432069 50 C py 276 0.426272 33 C s
378 -0.420437 45 C py 461 -0.422484 56 C s
Vector 148 Occ=0.000000D+00 E= 1.637496D-01
MO Center= -7.1D-03, 3.7D-02, 6.8D-03, r^2= 7.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 -0.570120 50 C s 326 -0.567009 39 C s
276 0.524517 33 C s 461 0.518235 56 C s
361 0.435462 44 C s 376 0.433137 45 C s
37 -0.398515 4 H s 197 0.400246 24 H s
11 0.395249 2 C s 592 0.394320 71 H s
Vector 149 Occ=0.000000D+00 E= 1.650872D-01
MO Center= 3.8D-03, 8.0D-02, 2.2D-01, r^2= 9.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
592 -0.483567 71 H s 197 0.480024 24 H s
661 0.407298 80 C s 76 -0.404720 9 C s
587 0.403588 70 H s 202 -0.400557 25 H s
187 -0.384992 22 H s 602 0.380396 73 H s
447 -0.375453 54 H s 597 -0.375398 72 H s
Vector 150 Occ=0.000000D+00 E= 1.689170D-01
MO Center= -1.2D-01, 4.3D-01, 7.6D-02, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.757326 4 H s 752 0.719786 91 H s
437 -0.541696 52 H s 352 -0.525997 43 H s
729 -0.518224 87 C pz 412 -0.462797 50 C px
327 0.456912 39 C px 502 -0.451827 61 H s
287 -0.444169 34 H s 262 -0.413989 32 C px
Vector 151 Occ=0.000000D+00 E= 1.716599D-01
MO Center= 2.9D-02, 2.9D-02, 1.9D-01, r^2= 1.4D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
752 -0.710823 91 H s 37 0.698616 4 H s
729 0.519775 87 C pz 14 -0.419915 2 C pz
747 0.419159 90 H s 42 -0.404390 5 H s
61 -0.403838 8 C s 352 0.398335 43 H s
676 0.391344 81 C s 111 0.384735 14 C s
Vector 152 Occ=0.000000D+00 E= 1.724679D-01
MO Center= -5.3D-03, -7.8D-02, -2.2D-01, r^2= 7.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.630686 31 H s 537 0.633535 64 H s
163 -0.466242 20 C py 514 0.452433 62 C pz
11 0.446042 2 C s 228 0.438801 27 C py
726 0.436097 87 C s 579 -0.420629 69 C pz
602 0.390701 73 H s 187 0.384870 22 H s
Vector 153 Occ=0.000000D+00 E= 1.743177D-01
MO Center= 2.0D-01, -3.7D-01, 5.1D-01, r^2= 7.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
487 0.494227 58 H s 402 0.463705 49 H s
752 0.441543 91 H s 137 0.425367 16 H s
542 -0.401346 65 H s 652 0.397206 79 H s
337 0.390536 40 H s 202 0.386094 25 H s
287 0.371668 34 H s 387 0.364215 46 H s
Vector 154 Occ=0.000000D+00 E= 1.743376D-01
MO Center= -1.1D-01, 1.8D-01, -2.5D-01, r^2= 9.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.638424 28 H s 552 -0.571720 67 H s
37 0.524898 4 H s 302 0.481907 37 H s
214 0.470479 26 C pz 279 -0.437152 33 C pz
463 0.426036 56 C py 752 -0.426144 91 H s
477 -0.398962 57 C px 502 0.395907 61 H s
Vector 155 Occ=0.000000D+00 E= 1.773934D-01
MO Center= -2.5D-02, 7.8D-02, 4.4D-02, r^2= 8.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.540068 45 C py 452 -0.492082 55 H s
337 0.485078 40 H s 102 -0.472625 13 H s
687 0.466935 82 H s 137 0.462131 16 H s
364 -0.464270 44 C pz 652 -0.458262 79 H s
429 0.453726 51 C pz 313 -0.450924 38 C py
Vector 156 Occ=0.000000D+00 E= 1.795158D-01
MO Center= 3.3D-03, -3.0D-02, -6.9D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.719609 28 H s 552 0.714812 67 H s
602 -0.589943 73 H s 187 -0.583487 22 H s
26 -0.563495 3 C s 711 -0.553239 86 C s
214 0.454075 26 C pz 111 -0.445533 14 C s
626 -0.444913 75 C s 676 0.435500 81 C s
Vector 157 Occ=0.000000D+00 E= 1.811140D-01
MO Center= 1.3D-02, -1.3D-02, 1.3D-01, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.583672 52 H s 352 0.580543 43 H s
752 0.524523 91 H s 37 0.510376 4 H s
137 -0.493624 16 H s 652 -0.492915 79 H s
687 0.473950 82 H s 102 0.469418 13 H s
729 -0.443638 87 C pz 327 -0.420174 39 C px
Vector 158 Occ=0.000000D+00 E= 1.818590D-01
MO Center= -9.6D-03, 4.0D-02, 1.2D-01, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
726 -0.770199 87 C s 11 0.765405 2 C s
26 -0.662191 3 C s 711 0.660304 86 C s
37 -0.545908 4 H s 752 0.547817 91 H s
526 0.527689 63 C s 211 -0.522952 26 C s
137 -0.505592 16 H s 652 0.498689 79 H s
Vector 159 Occ=0.000000D+00 E= 1.865716D-01
MO Center= -2.6D-02, -1.5D-03, -6.0D-02, r^2= 9.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
637 0.616146 76 H s 152 -0.606562 19 H s
137 0.562015 16 H s 652 -0.545463 79 H s
402 -0.499718 49 H s 387 0.488485 46 H s
129 0.453225 15 C pz 613 -0.428287 74 C py
287 -0.424855 34 H s 437 0.417672 52 H s
Vector 160 Occ=0.000000D+00 E= 1.879162D-01
MO Center= -1.3D-02, 1.6D-01, 2.3D-01, r^2= 8.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.528456 37 H s 487 0.518091 58 H s
337 -0.484174 40 H s 452 -0.476579 55 H s
537 -0.475842 64 H s 252 -0.471014 31 H s
152 -0.465835 19 H s 637 -0.437612 76 H s
142 0.393993 17 H s 647 0.391756 78 H s
Vector 161 Occ=0.000000D+00 E= 1.898298D-01
MO Center= 1.2D-03, 2.5D-02, 6.5D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.602916 27 C s 511 -0.600753 62 C s
111 -0.535944 14 C s 626 0.534446 75 C s
2 -0.486741 1 H s 747 -0.488560 90 H s
42 0.484812 5 H s 757 0.484108 92 H s
176 -0.455431 21 C s 561 0.451412 68 C s
Vector 162 Occ=0.000000D+00 E= 1.911991D-01
MO Center= -3.9D-01, 1.2D+00, -3.6D-01, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.712771 25 H s 152 0.607010 19 H s
587 0.597063 70 H s 126 -0.584002 15 C s
161 0.574016 20 C s 637 0.571046 76 H s
26 -0.520900 3 C s 611 -0.520807 74 C s
102 0.502037 13 H s 187 -0.495107 22 H s
Vector 163 Occ=0.000000D+00 E= 1.912963D-01
MO Center= 4.1D-01, -1.1D+00, 5.8D-01, r^2= 8.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
587 0.639690 70 H s 676 0.604897 81 C s
561 -0.553400 68 C s 61 -0.531148 8 C s
311 -0.526431 38 C s 526 0.525411 63 C s
711 -0.526080 86 C s 426 0.510122 51 C s
737 0.511762 88 H s 337 0.503162 40 H s
Vector 164 Occ=0.000000D+00 E= 1.918249D-01
MO Center= 8.8D-03, 5.5D-02, 1.9D-01, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.852719 7 H s 737 0.848370 88 H s
27 -0.611251 3 C px 712 0.605233 86 C px
87 -0.543249 10 H s 702 -0.538121 85 H s
26 -0.519800 3 C s 711 -0.506187 86 C s
487 0.464747 58 H s 302 0.459652 37 H s
Vector 165 Occ=0.000000D+00 E= 1.942025D-01
MO Center= 2.4D-02, -1.4D-01, -2.0D-01, r^2= 8.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.662264 46 H s 402 -0.659844 49 H s
326 0.609844 39 C s 52 0.602973 7 H s
737 -0.605202 88 H s 411 -0.591860 50 C s
676 -0.583547 81 C s 361 -0.567738 44 C s
61 0.561564 8 C s 376 0.555168 45 C s
Vector 166 Occ=0.000000D+00 E= 1.950019D-01
MO Center= -9.2D-02, 1.3D-01, -2.2D-01, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.746633 31 H s 537 0.702377 64 H s
452 -0.671549 55 H s 226 -0.602306 27 C s
426 0.602570 51 C s 337 -0.597275 40 H s
511 -0.596217 62 C s 211 0.590541 26 C s
237 -0.556954 28 H s 311 0.555226 38 C s
Vector 167 Occ=0.000000D+00 E= 1.951843D-01
MO Center= 1.5D-01, -4.6D-01, -1.4D-01, r^2= 8.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.613162 46 H s 402 -0.603339 49 H s
587 -0.541907 70 H s 87 0.529902 10 H s
702 -0.523200 85 H s 202 0.504012 25 H s
352 -0.501821 43 H s 552 0.496010 67 H s
737 0.472965 88 H s 537 -0.465282 64 H s
Vector 168 Occ=0.000000D+00 E= 1.974767D-01
MO Center= -2.0D-02, -1.2D-01, -4.1D-01, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.841862 8 C s 676 0.831250 81 C s
87 -0.786869 10 H s 702 -0.780936 85 H s
261 -0.629820 32 C s 476 -0.619885 57 C s
287 0.557623 34 H s 502 0.552747 61 H s
102 0.548607 13 H s 687 0.549828 82 H s
Vector 169 Occ=0.000000D+00 E= 2.028422D-01
MO Center= -9.0D-02, 1.9D-01, -1.4D-01, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.672765 1 H s 757 0.663933 92 H s
176 0.586241 21 C s 561 0.587579 68 C s
711 0.493925 86 C s 26 0.485109 3 C s
92 -0.470155 11 H s 42 -0.458765 5 H s
697 -0.454961 84 H s 137 0.437696 16 H s
Vector 170 Occ=0.000000D+00 E= 2.031951D-01
MO Center= 5.6D-02, -2.1D-01, -1.4D-01, r^2= 1.5D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
747 -0.774687 90 H s 42 0.770413 5 H s
652 0.562668 79 H s 137 -0.550869 16 H s
626 -0.481086 75 C s 87 -0.477228 10 H s
111 0.477576 14 C s 14 0.474676 2 C pz
702 0.471225 85 H s 728 -0.460406 87 C py
Vector 171 Occ=0.000000D+00 E= 2.071698D-01
MO Center= -3.7D-02, 8.6D-02, -1.1D-01, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
711 0.574890 86 C s 111 0.566626 14 C s
561 0.567052 68 C s 626 0.564834 75 C s
42 0.556181 5 H s 26 0.552341 3 C s
176 0.545872 21 C s 747 0.540460 90 H s
652 -0.503464 79 H s 137 -0.493407 16 H s
Vector 172 Occ=0.000000D+00 E= 2.074225D-01
MO Center= 7.0D-02, -2.1D-01, 2.1D-02, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
757 -0.500820 92 H s 311 0.491408 38 C s
426 -0.493709 51 C s 2 0.484435 1 H s
463 0.454291 56 C py 702 -0.440887 85 H s
413 -0.430774 50 C py 578 0.420700 69 C py
228 -0.417993 27 C py 278 0.408011 33 C py
Vector 173 Occ=0.000000D+00 E= 2.132281D-01
MO Center= -2.1D-02, 3.5D-02, -5.3D-02, r^2= 9.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.760003 11 H s 276 -0.762498 33 C s
461 0.758230 56 C s 697 -0.756730 84 H s
126 -0.687754 15 C s 611 0.676003 74 C s
61 -0.528803 8 C s 676 0.527494 81 C s
311 0.498811 38 C s 426 -0.491141 51 C s
Vector 174 Occ=0.000000D+00 E= 2.156935D-01
MO Center= -1.7D-02, -1.7D-02, -1.5D-01, r^2= 8.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.746930 3 C s 711 -0.741401 86 C s
211 -0.726801 26 C s 526 0.718943 63 C s
176 0.556501 21 C s 561 -0.550065 68 C s
237 0.513445 28 H s 342 -0.503572 41 H s
447 0.503711 54 H s 552 -0.503408 67 H s
Vector 175 Occ=0.000000D+00 E= 2.180650D-01
MO Center= 3.0D-02, -7.2D-02, 1.8D-02, r^2= 9.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
697 0.538599 84 H s 92 0.531079 11 H s
677 -0.471499 81 C px 62 0.464879 8 C px
757 -0.451780 92 H s 2 -0.445333 1 H s
563 0.442314 68 C py 113 0.437324 14 C py
647 -0.435080 78 H s 142 -0.431496 17 H s
Vector 176 Occ=0.000000D+00 E= 2.220048D-01
MO Center= -9.5D-03, 9.8D-02, 1.6D-01, r^2= 8.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.862237 15 C s 611 0.863104 74 C s
161 -0.809327 20 C s 576 -0.808993 69 C s
261 0.768661 32 C s 476 0.767841 57 C s
511 -0.736069 62 C s 226 -0.730465 27 C s
326 0.658909 39 C s 411 0.653692 50 C s
Vector 177 Occ=0.000000D+00 E= 2.290993D-01
MO Center= -2.5D-02, 1.4D-01, 1.6D-01, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -0.770048 9 C s 47 0.762623 6 H s
661 0.764229 80 C s 742 -0.756213 89 H s
713 0.731323 86 C py 29 -0.684909 3 C pz
111 0.554053 14 C s 626 -0.547110 75 C s
276 -0.542556 33 C s 461 0.532196 56 C s
Vector 178 Occ=0.000000D+00 E= 2.329938D-01
MO Center= 3.8D-02, -1.0D-01, 3.3D-02, r^2= 1.4D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.822711 3 C pz 26 0.814910 3 C s
711 0.818005 86 C s 713 -0.792477 86 C py
661 -0.705186 80 C s 76 -0.693854 9 C s
742 0.621039 89 H s 47 0.611318 6 H s
726 -0.604642 87 C s 11 -0.600398 2 C s
Vector 179 Occ=0.000000D+00 E= 2.376993D-01
MO Center= -8.6D-03, 1.6D-02, -2.0D-02, r^2= 6.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -0.609693 32 C s 476 0.607966 57 C s
26 0.556246 3 C s 711 -0.555062 86 C s
61 -0.534829 8 C s 676 0.534282 81 C s
161 0.523844 20 C s 576 -0.524639 69 C s
226 0.520556 27 C s 511 -0.519774 62 C s
Vector 180 Occ=0.000000D+00 E= 2.422499D-01
MO Center= 1.4D-03, -3.3D-02, -6.5D-02, r^2= 9.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.886590 3 C s 711 -0.888114 86 C s
29 -0.623816 3 C pz 361 0.561736 44 C s
376 -0.562893 45 C s 11 -0.544460 2 C s
726 0.544617 87 C s 161 0.534813 20 C s
576 -0.533936 69 C s 713 0.525222 86 C py
Vector 181 Occ=0.000000D+00 E= 2.477456D-01
MO Center= -8.7D-03, -5.9D-03, -7.9D-02, r^2= 8.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.563085 9 C s 661 0.560558 80 C s
242 -0.544812 29 H s 547 -0.543101 66 H s
77 -0.517449 9 C px 662 0.510297 80 C px
461 0.485824 56 C s 276 0.482963 33 C s
197 0.464778 24 H s 592 0.465574 71 H s
Vector 182 Occ=0.000000D+00 E= 2.533880D-01
MO Center= -5.7D-03, 6.0D-02, 9.9D-02, r^2= 6.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 0.794584 38 C s 426 0.793637 51 C s
26 -0.710360 3 C s 711 -0.708694 86 C s
161 -0.641410 20 C s 276 -0.641054 33 C s
461 -0.640242 56 C s 576 -0.640585 69 C s
397 -0.588243 48 H s 392 -0.584638 47 H s
Vector 183 Occ=0.000000D+00 E= 2.539537D-01
MO Center= 1.4D-02, -1.3D-01, -1.9D-01, r^2= 7.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.774929 3 C s 711 0.773340 86 C s
211 0.756313 26 C s 526 0.752807 63 C s
176 -0.629470 21 C s 561 -0.627571 68 C s
61 -0.611457 8 C s 676 -0.611456 81 C s
326 0.560357 39 C s 411 0.556935 50 C s
Vector 184 Occ=0.000000D+00 E= 2.551378D-01
MO Center= -1.6D-02, -9.8D-04, -1.2D-01, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.623676 3 C py 714 -0.610998 86 C pz
63 0.596388 8 C py 679 -0.540560 81 C pz
77 -0.520953 9 C px 662 -0.514257 80 C px
97 0.458605 12 H s 692 -0.455864 83 H s
111 -0.429011 14 C s 347 -0.427805 42 H s
Vector 185 Occ=0.000000D+00 E= 2.601892D-01
MO Center= 1.8D-03, -1.4D-02, -2.8D-03, r^2= 7.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
663 0.551143 80 C py 264 0.535385 32 C pz
297 -0.500208 36 H s 492 0.498940 59 H s
278 -0.493653 33 C py 63 0.460658 8 C py
464 0.457194 56 C pz 478 -0.439912 57 C py
497 0.403623 60 H s 678 0.403122 81 C py
Vector 186 Occ=0.000000D+00 E= 2.615326D-01
MO Center= 3.3D-02, -1.4D-01, -9.0D-02, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.795742 3 C py 714 0.745306 86 C pz
679 0.695498 81 C pz 63 0.599165 8 C py
213 -0.565616 26 C py 529 -0.460184 63 C pz
728 -0.434954 87 C py 247 -0.428216 30 H s
542 -0.423622 65 H s 97 0.396299 12 H s
Vector 187 Occ=0.000000D+00 E= 2.631187D-01
MO Center= -2.8D-02, 9.6D-02, 1.5D-02, r^2= 7.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 0.669862 44 C py 379 -0.610291 45 C pz
564 0.608077 68 C pz 414 -0.559227 50 C pz
142 0.540371 17 H s 647 -0.538754 78 H s
529 0.533139 63 C pz 347 -0.514102 42 H s
442 0.511747 53 H s 711 -0.505489 86 C s
Vector 188 Occ=0.000000D+00 E= 2.653326D-01
MO Center= -1.5D-02, 4.1D-02, 3.7D-02, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 0.800717 38 C px 427 -0.802523 51 C px
462 -0.787153 56 C px 277 0.782529 33 C px
328 -0.580756 39 C py 392 -0.577632 47 H s
397 -0.575303 48 H s 612 0.514837 74 C px
127 -0.511300 15 C px 377 0.505190 45 C px
Vector 189 Occ=0.000000D+00 E= 2.673118D-01
MO Center= 1.8D-01, -3.7D-01, 2.8D-01, r^2= 9.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
647 -0.819439 78 H s 114 0.786049 14 C pz
629 0.764746 75 C pz 264 -0.721111 32 C pz
79 0.685528 9 C pz 663 0.590877 80 C py
229 -0.582898 27 C pz 714 -0.552690 86 C pz
742 0.539652 89 H s 192 -0.513872 23 H s
Vector 190 Occ=0.000000D+00 E= 2.674012D-01
MO Center= -2.0D-01, 5.4D-01, -4.4D-02, r^2= 7.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.750818 17 H s 612 0.680339 74 C px
577 0.641112 69 C px 127 0.607688 15 C px
442 -0.608216 53 H s 542 0.606550 65 H s
162 0.570867 20 C px 347 0.569298 42 H s
447 -0.566138 54 H s 28 0.544379 3 C py
Vector 191 Occ=0.000000D+00 E= 2.694836D-01
MO Center= 2.1D-02, -9.9D-03, 5.3D-02, r^2= 9.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.835726 3 C s 711 -0.824976 86 C s
111 -0.745608 14 C s 226 -0.743156 27 C s
626 0.745567 75 C s 361 -0.739776 44 C s
511 0.742239 62 C s 679 0.739981 81 C pz
61 -0.735265 8 C s 376 0.738544 45 C s
Vector 192 Occ=0.000000D+00 E= 2.717811D-01
MO Center= 3.3D-02, 3.9D-02, 1.9D-01, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.664929 15 C px 392 -0.661600 47 H s
397 -0.662417 48 H s 612 -0.661975 74 C px
479 -0.652656 57 C pz 292 0.641313 35 H s
162 0.631432 20 C px 497 0.625300 60 H s
297 0.610196 36 H s 492 0.605740 59 H s
Vector 193 Occ=0.000000D+00 E= 2.719361D-01
MO Center= -4.6D-02, -2.5D-03, -1.9D-01, r^2= 8.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.649636 29 H s 212 0.627329 26 C px
527 0.622890 63 C px 547 -0.616534 66 H s
114 0.604158 14 C pz 147 -0.531762 18 H s
628 -0.523665 75 C py 428 0.495373 51 C py
642 0.487862 77 H s 664 -0.474102 80 C pz
Vector 194 Occ=0.000000D+00 E= 2.733370D-01
MO Center= 2.5D-03, -5.8D-02, -6.0D-02, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.582234 33 C py 263 0.538868 32 C py
478 -0.494860 57 C py 678 0.496937 81 C py
492 0.488565 59 H s 297 0.480391 36 H s
464 0.451275 56 C pz 397 -0.437760 48 H s
63 -0.429728 8 C py 392 -0.426956 47 H s
Vector 195 Occ=0.000000D+00 E= 2.745270D-01
MO Center= 2.5D-03, 6.8D-03, -2.7D-03, r^2= 8.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.705277 50 C pz 379 0.667364 45 C pz
162 -0.637795 20 C px 127 -0.625605 15 C px
577 -0.628634 69 C px 612 -0.625651 74 C px
114 -0.593572 14 C pz 79 -0.573458 9 C pz
663 0.575441 80 C py 329 -0.525805 39 C pz
Vector 196 Occ=0.000000D+00 E= 2.770323D-01
MO Center= -6.3D-03, 1.8D-01, 3.6D-01, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.635876 42 H s 442 -0.634279 53 H s
312 -0.615731 38 C px 427 -0.601071 51 C px
197 0.595236 24 H s 592 -0.594952 71 H s
76 0.573253 9 C s 661 -0.574282 80 C s
462 -0.562109 56 C px 277 -0.551223 33 C px
Vector 197 Occ=0.000000D+00 E= 2.795041D-01
MO Center= -2.7D-03, -6.6D-02, -1.4D-01, r^2= 7.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 -0.686639 54 H s 247 0.682427 30 H s
342 -0.682974 41 H s 542 0.681255 65 H s
162 0.606810 20 C px 577 -0.597510 69 C px
227 -0.553735 27 C px 512 0.539936 62 C px
127 0.533356 15 C px 628 0.529246 75 C py
Vector 198 Occ=0.000000D+00 E= 2.812667D-01
MO Center= 2.4D-02, -7.1D-02, 1.3D-04, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
529 0.690541 63 C pz 564 0.637621 68 C pz
612 0.602366 74 C px 127 -0.598333 15 C px
577 0.593746 69 C px 79 -0.588641 9 C pz
162 -0.582937 20 C px 213 0.584642 26 C py
161 0.575944 20 C s 576 0.577054 69 C s
Vector 199 Occ=0.000000D+00 E= 2.832994D-01
MO Center= -8.4D-03, 8.8D-03, -6.0D-02, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 0.646797 44 C py 378 0.508170 45 C py
128 0.500258 15 C py 28 -0.486940 3 C py
628 0.483052 75 C py 613 0.477781 74 C py
678 0.444565 81 C py 113 0.442038 14 C py
379 -0.440793 45 C pz 663 0.393504 80 C py
Vector 200 Occ=0.000000D+00 E= 2.853350D-01
MO Center= -1.4D-02, 4.6D-02, -1.8D-02, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.745566 33 C px 312 0.728371 38 C px
462 0.681520 56 C px 229 0.672443 27 C pz
427 0.667332 51 C px 414 0.639570 50 C pz
379 0.635024 45 C pz 264 0.610029 32 C pz
361 -0.603333 44 C s 529 0.584632 63 C pz
Vector 201 Occ=0.000000D+00 E= 2.854360D-01
MO Center= 2.8D-02, -6.7D-02, 5.3D-02, r^2= 8.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 1.082991 56 C s 276 1.019116 33 C s
476 -1.022528 57 C s 426 -0.994276 51 C s
261 -0.959548 32 C s 311 -0.928386 38 C s
511 0.914581 62 C s 76 -0.898384 9 C s
111 0.864334 14 C s 661 -0.848132 80 C s
Vector 202 Occ=0.000000D+00 E= 2.883220D-01
MO Center= -2.9D-02, 4.7D-02, -9.2D-02, r^2= 8.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -0.738789 9 C s 61 0.729202 8 C s
661 -0.725821 80 C s 676 0.717273 81 C s
413 0.644974 50 C py 326 -0.620141 39 C s
411 -0.609673 50 C s 311 0.603622 38 C s
426 0.586190 51 C s 663 0.562428 80 C py
Vector 203 Occ=0.000000D+00 E= 2.908998D-01
MO Center= 3.0D-02, -1.1D-01, -4.9D-02, r^2= 8.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.656580 68 C py 528 -0.647551 63 C py
178 0.620432 21 C py 578 0.608215 69 C py
663 -0.580255 80 C py 213 -0.554564 26 C py
513 -0.522997 62 C py 78 -0.504682 9 C py
226 -0.507137 27 C s 511 0.504765 62 C s
Vector 204 Occ=0.000000D+00 E= 2.916476D-01
MO Center= 3.7D-03, 7.9D-03, 4.3D-02, r^2= 7.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.790906 15 C py 628 -0.705174 75 C py
626 -0.693340 75 C s 111 -0.684977 14 C s
228 -0.659302 27 C py 613 -0.650041 74 C py
611 0.642548 74 C s 126 0.634310 15 C s
113 0.625450 14 C py 211 0.581176 26 C s
Vector 205 Occ=0.000000D+00 E= 2.961163D-01
MO Center= 1.8D-03, -2.5D-02, -4.4D-02, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 0.821340 44 C py 263 -0.689818 32 C py
378 0.639766 45 C py 478 -0.635631 57 C py
278 -0.586489 33 C py 228 0.553228 27 C py
379 -0.554922 45 C pz 361 -0.517136 44 C s
376 0.517679 45 C s 213 0.472976 26 C py
Vector 206 Occ=0.000000D+00 E= 2.963541D-01
MO Center= 1.7D-02, -3.2D-02, 4.8D-02, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.775519 39 C py 428 -0.773681 51 C py
413 -0.730663 50 C py 313 0.658895 38 C py
563 -0.570151 68 C py 178 0.547642 21 C py
463 0.541930 56 C py 528 0.506979 63 C py
278 -0.501101 33 C py 578 -0.494084 69 C py
Vector 207 Occ=0.000000D+00 E= 3.029265D-01
MO Center= 4.9D-03, -7.3D-02, -1.4D-01, r^2= 8.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 1.209447 44 C s 376 -1.210561 45 C s
161 -1.104223 20 C s 576 1.102548 69 C s
76 1.037421 9 C s 661 -1.040489 80 C s
176 0.795715 21 C s 561 -0.794197 68 C s
61 -0.750561 8 C s 676 0.754147 81 C s
Vector 208 Occ=0.000000D+00 E= 3.047897D-01
MO Center= -8.8D-03, 8.1D-02, 1.4D-01, r^2= 8.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.117018 15 C s 611 1.116577 74 C s
111 1.109649 14 C s 626 -1.108884 75 C s
326 0.927741 39 C s 411 -0.929664 50 C s
311 -0.872631 38 C s 426 0.874498 51 C s
347 -0.609749 42 H s 442 0.605666 53 H s
Vector 209 Occ=0.000000D+00 E= 3.228751D-01
MO Center= -1.7D-03, 2.5D-02, 5.1D-02, r^2= 7.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -1.114190 21 C s 561 -1.113787 68 C s
161 1.075294 20 C s 576 1.076223 69 C s
261 0.963682 32 C s 476 0.961516 57 C s
126 -0.822500 15 C s 611 -0.821665 74 C s
211 0.816197 26 C s 526 0.817499 63 C s
Vector 210 Occ=0.000000D+00 E= 3.268681D-01
MO Center= 1.5D-03, -2.5D-02, -4.6D-02, r^2= 7.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.995987 26 C s 526 0.996724 63 C s
226 -0.975049 27 C s 511 -0.976603 62 C s
126 -0.926844 15 C s 611 -0.928577 74 C s
111 0.903854 14 C s 626 0.905678 75 C s
176 0.734234 21 C s 161 -0.729498 20 C s
Vector 211 Occ=0.000000D+00 E= 3.409722D-01
MO Center= 1.5D-03, -5.2D-03, -2.3D-04, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -0.999356 44 C s 376 0.999834 45 C s
276 0.958153 33 C s 461 -0.958629 56 C s
326 0.912295 39 C s 411 -0.912200 50 C s
261 -0.870325 32 C s 311 -0.867843 38 C s
426 0.868632 51 C s 476 0.871413 57 C s
Vector 212 Occ=0.000000D+00 E= 3.480731D-01
MO Center= 6.6D-04, -5.4D-03, -4.8D-03, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 0.936483 38 C s 326 -0.939910 39 C s
411 0.939626 50 C s 426 -0.936804 51 C s
361 -0.893977 44 C s 376 0.893504 45 C s
276 0.815845 33 C s 461 -0.816164 56 C s
261 -0.811293 32 C s 476 0.812550 57 C s
Vector 213 Occ=0.000000D+00 E= 4.954699D-01
MO Center= -3.8D-02, 9.4D-02, -4.9D-02, r^2= 8.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.262482 68 C py 413 0.255712 50 C py
263 0.252885 32 C py 113 0.246849 14 C py
278 -0.247881 33 C py 428 -0.242729 51 C py
578 -0.226124 69 C py 14 -0.223346 2 C pz
663 0.223576 80 C py 713 0.217751 86 C py
Vector 214 Occ=0.000000D+00 E= 5.015175D-01
MO Center= 1.9D-02, -4.4D-02, 2.7D-02, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
663 0.303822 80 C py 14 0.301011 2 C pz
713 0.284757 86 C py 113 -0.283072 14 C py
628 -0.277599 75 C py 678 -0.264358 81 C py
63 -0.257625 8 C py 79 -0.245758 9 C pz
563 0.246424 68 C py 728 -0.246639 87 C py
Vector 215 Occ=0.000000D+00 E= 5.113693D-01
MO Center= 2.3D-02, -6.5D-02, 1.7D-02, r^2= 8.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
678 -0.292121 81 C py 363 -0.278169 44 C py
79 0.273788 9 C pz 277 -0.260614 33 C px
462 0.258922 56 C px 663 0.259505 80 C py
228 0.235347 27 C py 577 0.226563 69 C px
63 0.223360 8 C py 162 -0.213609 20 C px
Vector 216 Occ=0.000000D+00 E= 5.117719D-01
MO Center= -7.1D-02, 1.8D-01, -9.1D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.391378 2 C py 26 0.319967 3 C s
711 -0.309138 86 C s 111 0.296088 14 C s
626 -0.290923 75 C s 728 0.283652 87 C py
613 -0.280654 74 C py 214 0.279032 26 C pz
562 -0.275628 68 C px 177 -0.271581 21 C px
Vector 217 Occ=0.000000D+00 E= 5.133067D-01
MO Center= 1.8D-02, -2.5D-02, 5.4D-02, r^2= 1.4D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.474457 2 C py 728 -0.390948 87 C py
26 0.381114 3 C s 711 0.379200 86 C s
626 0.323308 75 C s 111 0.319406 14 C s
613 0.301076 74 C py 729 0.298151 87 C pz
61 -0.289565 8 C s 676 -0.285164 81 C s
Vector 218 Occ=0.000000D+00 E= 5.141795D-01
MO Center= -5.1D-02, 1.2D-01, -8.3D-02, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 0.367008 38 C py 463 0.357048 56 C py
326 0.321393 39 C s 411 0.318192 50 C s
414 -0.295277 50 C pz 262 0.293397 32 C px
428 -0.280119 51 C py 477 -0.276667 57 C px
78 0.268703 9 C py 211 -0.264842 26 C s
Vector 219 Occ=0.000000D+00 E= 5.170691D-01
MO Center= 1.2D-02, -3.5D-02, 3.1D-03, r^2= 8.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.285272 8 C pz 664 0.280614 80 C pz
127 0.278743 15 C px 612 0.277823 74 C px
228 -0.261697 27 C py 611 -0.256769 74 C s
79 -0.254865 9 C pz 126 0.255178 15 C s
427 -0.253152 51 C px 312 -0.244744 38 C px
Vector 220 Occ=0.000000D+00 E= 5.187667D-01
MO Center= 2.7D-02, -4.5D-02, 9.9D-02, r^2= 8.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 0.311630 57 C py 364 0.293128 44 C pz
379 -0.292004 45 C pz 728 -0.292794 87 C py
13 -0.258761 2 C py 264 -0.230370 32 C pz
412 -0.221082 50 C px 327 -0.219129 39 C px
178 -0.216563 21 C py 263 0.215028 32 C py
Vector 221 Occ=0.000000D+00 E= 5.211604D-01
MO Center= 6.6D-02, -1.8D-01, 4.8D-02, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.345579 27 C pz 78 0.343689 9 C py
312 -0.330503 38 C px 427 -0.327256 51 C px
364 -0.310529 44 C pz 676 0.295287 81 C s
61 -0.289372 8 C s 378 0.284350 45 C py
664 -0.280741 80 C pz 514 -0.271943 62 C pz
Vector 222 Occ=0.000000D+00 E= 5.232052D-01
MO Center= -7.7D-03, 3.6D-02, 4.3D-02, r^2= 7.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.279118 39 C py 564 -0.266497 68 C pz
414 0.254509 50 C pz 178 -0.250775 21 C py
714 0.205893 86 C pz 428 0.197120 51 C py
679 -0.196475 81 C pz 324 -0.192558 39 C py
478 -0.192286 57 C py 64 -0.190985 8 C pz
Vector 223 Occ=0.000000D+00 E= 5.235656D-01
MO Center= -3.7D-02, 3.3D-02, -1.5D-01, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 0.333434 44 C py 213 -0.287929 26 C py
264 0.269844 32 C pz 564 0.268662 68 C pz
379 0.255087 45 C pz 127 -0.251136 15 C px
529 -0.245970 63 C pz 209 0.244716 26 C py
612 0.244573 74 C px 277 0.239798 33 C px
Vector 224 Occ=0.000000D+00 E= 5.274835D-01
MO Center= 4.8D-03, -3.4D-02, -4.7D-02, r^2= 7.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
462 0.325916 56 C px 277 0.315695 33 C px
379 -0.285301 45 C pz 564 -0.268504 68 C pz
213 -0.264071 26 C py 63 0.258057 8 C py
529 0.247836 63 C pz 679 -0.239027 81 C pz
612 -0.225931 74 C px 127 -0.221361 15 C px
Vector 225 Occ=0.000000D+00 E= 5.300388D-01
MO Center= -9.5D-03, 2.1D-02, -5.1D-03, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 0.383726 38 C px 427 -0.384107 51 C px
414 -0.360461 50 C pz 229 -0.335959 27 C pz
329 -0.318134 39 C pz 261 0.311223 32 C s
476 0.308640 57 C s 513 -0.278442 62 C py
214 0.267988 26 C pz 161 -0.259553 20 C s
Vector 226 Occ=0.000000D+00 E= 5.328356D-01
MO Center= -2.8D-01, 6.6D-01, -3.8D-01, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
679 0.406665 81 C pz 63 0.318681 8 C py
64 0.315550 8 C pz 664 -0.313961 80 C pz
26 -0.306081 3 C s 711 -0.303846 86 C s
226 -0.293023 27 C s 511 -0.281585 62 C s
78 -0.267710 9 C py 162 0.267788 20 C px
Vector 227 Occ=0.000000D+00 E= 5.333401D-01
MO Center= 3.0D-01, -7.3D-01, 3.4D-01, r^2= 8.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
462 0.348360 56 C px 277 0.342007 33 C px
479 -0.306731 57 C pz 264 0.279826 32 C pz
679 0.279911 81 C pz 427 -0.232482 51 C px
664 -0.228461 80 C pz 79 0.224511 9 C pz
312 -0.225339 38 C px 514 0.208141 62 C pz
Vector 228 Occ=0.000000D+00 E= 5.373449D-01
MO Center= 1.5D-02, -8.4D-03, 7.6D-02, r^2= 7.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
612 0.321324 74 C px 127 0.315181 15 C px
162 -0.305051 20 C px 577 -0.299693 69 C px
711 -0.254746 86 C s 26 0.250641 3 C s
329 -0.232386 39 C pz 414 0.232526 50 C pz
179 0.230333 21 C pz 564 -0.225457 68 C pz
Vector 229 Occ=0.000000D+00 E= 5.414396D-01
MO Center= -1.1D-01, 2.5D-01, -1.3D-01, r^2= 1.4D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.510865 2 C px 727 -0.496176 87 C px
114 -0.396135 14 C pz 76 -0.379091 9 C s
661 -0.367742 80 C s 629 -0.289672 75 C pz
77 -0.263790 9 C px 628 -0.261301 75 C py
8 -0.258514 2 C px 663 0.259345 80 C py
Vector 230 Occ=0.000000D+00 E= 5.428403D-01
MO Center= 1.3D-01, -3.9D-01, 1.9D-01, r^2= 1.5D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
727 0.560581 87 C px 12 0.531002 2 C px
661 0.375427 80 C s 76 -0.358716 9 C s
114 -0.357001 14 C pz 723 -0.281458 87 C px
629 0.278819 75 C pz 8 -0.266781 2 C px
662 -0.256082 80 C px 77 -0.254339 9 C px
Vector 231 Occ=0.000000D+00 E= 5.436154D-01
MO Center= -2.3D-02, 1.1D-01, 2.5D-02, r^2= 7.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
577 -0.263516 69 C px 162 0.258194 20 C px
29 0.254058 3 C pz 179 -0.239413 21 C pz
529 0.232440 63 C pz 612 0.229731 74 C px
127 -0.218703 15 C px 213 0.202634 26 C py
264 0.201260 32 C pz 527 -0.198412 63 C px
Vector 232 Occ=0.000000D+00 E= 5.483315D-01
MO Center= 8.2D-03, 1.4D-02, 5.5D-02, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.264043 3 C pz 329 -0.236338 39 C pz
414 0.228362 50 C pz 162 0.225136 20 C px
577 0.223776 69 C px 462 -0.219186 56 C px
277 -0.212257 33 C px 213 0.211055 26 C py
377 0.208692 45 C px 362 0.197474 44 C px
Vector 233 Occ=0.000000D+00 E= 5.486221D-01
MO Center= 2.8D-01, -7.6D-01, 6.1D-01, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
727 0.316179 87 C px 411 0.278376 50 C s
326 0.271382 39 C s 12 -0.249745 2 C px
363 -0.245111 44 C py 261 0.236522 32 C s
312 -0.232420 38 C px 728 0.226181 87 C py
476 0.224943 57 C s 429 0.212454 51 C pz
Vector 234 Occ=0.000000D+00 E= 5.495400D-01
MO Center= 2.4D-01, -5.4D-01, 2.7D-01, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.351143 2 C px 727 0.343052 87 C px
564 0.277686 68 C pz 29 -0.252320 3 C pz
414 0.230364 50 C pz 677 0.215244 81 C px
713 0.215254 86 C py 526 0.205060 63 C s
741 -0.205455 89 H s 14 -0.197259 2 C pz
Vector 235 Occ=0.000000D+00 E= 5.501004D-01
MO Center= -5.0D-01, 1.4D+00, -5.9D-01, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.356765 2 C px 29 -0.291390 3 C pz
727 -0.280688 87 C px 14 -0.229066 2 C pz
46 0.223412 6 H s 728 -0.220522 87 C py
62 0.207688 8 C px 564 -0.199881 68 C pz
41 -0.190504 5 H s 741 0.188807 89 H s
Vector 236 Occ=0.000000D+00 E= 5.541902D-01
MO Center= -3.0D-02, 1.2D-01, 6.1D-02, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.443673 2 C pz 728 -0.374935 87 C py
712 -0.370593 86 C px 176 0.363991 21 C s
561 -0.363772 68 C s 27 -0.360091 3 C px
461 0.350158 56 C s 276 -0.345940 33 C s
163 0.339837 20 C py 361 -0.335640 44 C s
Vector 237 Occ=0.000000D+00 E= 5.667235D-01
MO Center= -1.5D-02, 3.7D-02, -2.1D-02, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.558219 2 C pz 29 -0.556739 3 C pz
61 -0.459195 8 C s 714 -0.461280 86 C pz
676 -0.458680 81 C s 729 0.448676 87 C pz
629 -0.418769 75 C pz 113 -0.395160 14 C py
126 -0.391366 15 C s 611 -0.390919 74 C s
Vector 238 Occ=0.000000D+00 E= 5.700460D-01
MO Center= -2.5D-03, 1.3D-02, -9.6D-03, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.528144 39 C pz 377 0.471555 45 C px
362 -0.464693 44 C px 479 0.403365 57 C pz
413 0.397346 50 C py 278 -0.390165 33 C py
227 0.380568 27 C px 512 -0.375339 62 C px
464 -0.359940 56 C pz 414 0.342015 50 C pz
Vector 239 Occ=0.000000D+00 E= 5.737385D-01
MO Center= 7.3D-03, 1.9D-02, 8.1D-02, r^2= 9.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
629 0.400205 75 C pz 578 -0.388060 69 C py
527 0.378045 63 C px 128 0.375160 15 C py
212 0.373411 26 C px 77 -0.344252 9 C px
662 -0.333828 80 C px 176 -0.331141 21 C s
561 0.328937 68 C s 113 -0.323497 14 C py
Vector 240 Occ=0.000000D+00 E= 5.834861D-01
MO Center= 4.5D-03, -5.5D-02, -9.9D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.493344 2 C pz 61 -0.466518 8 C s
676 0.468079 81 C s 479 -0.448189 57 C pz
29 -0.440557 3 C pz 714 0.431928 86 C pz
563 -0.429226 68 C py 729 -0.430895 87 C pz
179 0.406090 21 C pz 263 0.385365 32 C py
Vector 241 Occ=0.000000D+00 E= 5.882126D-01
MO Center= -1.1D-03, 6.9D-02, 1.5D-01, r^2= 8.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
578 0.534116 69 C py 128 0.449183 15 C py
111 -0.408870 14 C s 626 -0.409755 75 C s
163 -0.407194 20 C py 12 -0.387403 2 C px
727 0.387453 87 C px 613 -0.367910 74 C py
164 0.357391 20 C pz 176 -0.356685 21 C s
Vector 242 Occ=0.000000D+00 E= 6.046523D-01
MO Center= 1.1D-02, -2.4D-02, 8.6D-03, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.278400 45 C py 528 -0.254237 63 C py
26 -0.237276 3 C s 364 -0.234896 44 C pz
711 0.234755 86 C s 113 -0.226240 14 C py
13 -0.218226 2 C py 228 -0.213726 27 C py
374 -0.209426 45 C py 728 -0.207610 87 C py
Vector 243 Occ=0.000000D+00 E= 6.060606D-01
MO Center= 6.1D-03, -7.7D-02, -1.3D-01, r^2= 9.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.451524 2 C pz 211 0.447583 26 C s
526 0.448883 63 C s 413 -0.409315 50 C py
79 0.400943 9 C pz 329 -0.402838 39 C pz
729 0.387124 87 C pz 311 -0.377755 38 C s
426 -0.377798 51 C s 714 -0.376164 86 C pz
Vector 244 Occ=0.000000D+00 E= 6.118036D-01
MO Center= -2.0D-02, 1.3D-01, 1.8D-01, r^2= 8.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
428 0.530838 51 C py 313 0.466680 38 C py
278 -0.459289 33 C py 578 -0.455611 69 C py
463 -0.445787 56 C py 727 -0.385924 87 C px
12 -0.379878 2 C px 127 0.362736 15 C px
612 0.361687 74 C px 161 -0.359520 20 C s
Vector 245 Occ=0.000000D+00 E= 6.169282D-01
MO Center= -4.1D-03, 1.9D-02, 1.2D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
728 -0.410638 87 C py 13 0.406539 2 C py
26 0.352993 3 C s 711 0.350979 86 C s
613 -0.317576 74 C py 712 0.246790 86 C px
27 -0.245345 3 C px 128 0.242985 15 C py
9 -0.239756 2 C py 724 0.240361 87 C py
Vector 246 Occ=0.000000D+00 E= 6.292022D-01
MO Center= -9.5D-03, 7.0D-03, -6.6D-02, r^2= 8.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 0.395531 45 C pz 14 0.379948 2 C pz
529 -0.372494 63 C pz 226 -0.364354 27 C s
511 0.364656 62 C s 79 0.355551 9 C pz
229 -0.341031 27 C pz 614 0.341420 74 C pz
363 -0.335926 44 C py 476 -0.331518 57 C s
Vector 247 Occ=0.000000D+00 E= 6.331310D-01
MO Center= 1.7D-02, -2.3D-02, 7.2D-02, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
727 -0.406139 87 C px 12 0.396139 2 C px
413 0.392096 50 C py 28 -0.376131 3 C py
178 0.375809 21 C py 328 -0.375697 39 C py
563 -0.375786 68 C py 577 0.352814 69 C px
162 -0.350671 20 C px 127 -0.329179 15 C px
Vector 248 Occ=0.000000D+00 E= 6.348982D-01
MO Center= -6.4D-04, 3.8D-03, -1.3D-03, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.535497 2 C py 728 0.483591 87 C py
711 -0.412175 86 C s 26 0.408576 3 C s
613 0.408429 74 C py 378 0.361497 45 C py
111 -0.356771 14 C s 626 0.358441 75 C s
128 0.348316 15 C py 112 -0.333870 14 C px
Vector 249 Occ=0.000000D+00 E= 6.494344D-01
MO Center= -5.9D-03, 1.5D-02, -5.0D-03, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.498260 39 C s 411 -0.499438 50 C s
329 -0.489226 39 C pz 361 -0.474804 44 C s
376 0.476406 45 C s 364 -0.465663 44 C pz
311 -0.447890 38 C s 426 0.445951 51 C s
261 -0.425139 32 C s 476 0.423308 57 C s
Vector 250 Occ=0.000000D+00 E= 6.515350D-01
MO Center= -4.9D-03, 3.8D-02, 4.7D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
728 -0.495588 87 C py 13 0.488477 2 C py
263 0.482324 32 C py 128 0.451534 15 C py
479 0.440056 57 C pz 111 -0.434828 14 C s
626 -0.433667 75 C s 529 -0.402236 63 C pz
712 0.402074 86 C px 27 -0.394746 3 C px
Vector 251 Occ=0.000000D+00 E= 6.568357D-01
MO Center= 3.7D-03, -4.1D-02, -6.8D-02, r^2= 8.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.525118 27 C s 511 0.525759 62 C s
528 -0.427440 63 C py 264 0.417654 32 C pz
214 -0.407170 26 C pz 527 0.402656 63 C px
311 -0.399482 38 C s 426 -0.401432 51 C s
78 0.389480 9 C py 212 -0.390427 26 C px
Vector 252 Occ=0.000000D+00 E= 6.598035D-01
MO Center= -1.7D-01, 7.3D-01, -3.8D-01, r^2= 6.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.608699 21 C pz 161 0.503383 20 C s
79 -0.489612 9 C pz 526 0.485692 63 C s
464 -0.481915 56 C pz 514 -0.481705 62 C pz
227 0.475112 27 C px 329 -0.463912 39 C pz
111 0.454249 14 C s 112 0.444250 14 C px
Vector 253 Occ=0.000000D+00 E= 6.598569D-01
MO Center= 1.7D-01, -7.2D-01, 3.9D-01, r^2= 7.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.712887 68 C py 278 -0.634294 33 C py
228 -0.556146 27 C py 463 -0.492818 56 C py
378 0.488628 45 C py 413 -0.478672 50 C py
211 0.464602 26 C s 428 0.462537 51 C py
626 0.448998 75 C s 576 0.444690 69 C s
Vector 254 Occ=0.000000D+00 E= 6.623499D-01
MO Center= -9.2D-03, -2.0D-03, -7.5D-02, r^2= 8.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
664 -0.503891 80 C pz 114 0.476208 14 C pz
364 0.443462 44 C pz 79 0.427421 9 C pz
277 -0.418175 33 C px 29 -0.415689 3 C pz
462 -0.416378 56 C px 77 -0.413411 9 C px
127 0.403926 15 C px 612 0.405582 74 C px
Vector 255 Occ=0.000000D+00 E= 6.724233D-01
MO Center= -1.2D-03, -1.5D-02, -4.8D-02, r^2= 8.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
663 -0.485853 80 C py 13 0.476868 2 C py
79 0.449047 9 C pz 363 -0.430055 44 C py
162 -0.408537 20 C px 577 -0.408717 69 C px
728 0.409413 87 C py 513 -0.400027 62 C py
713 0.399288 86 C py 528 -0.384501 63 C py
Vector 256 Occ=0.000000D+00 E= 6.732042D-01
MO Center= 2.7D-03, 1.6D-02, 7.9D-02, r^2= 8.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.676572 14 C pz 479 -0.568833 57 C pz
628 0.561021 75 C py 79 0.550629 9 C pz
29 -0.514348 3 C pz 127 0.489696 15 C px
664 0.491986 80 C pz 76 0.483983 9 C s
612 -0.481918 74 C px 661 0.482485 80 C s
Vector 257 Occ=0.000000D+00 E= 6.806914D-01
MO Center= -2.7D-02, 8.9D-02, 3.3D-02, r^2= 8.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.696616 3 C py 64 0.605060 8 C pz
328 -0.603478 39 C py 427 -0.577772 51 C px
613 0.579235 74 C py 312 0.566113 38 C px
528 -0.542814 63 C py 277 0.531534 33 C px
462 -0.533205 56 C px 713 -0.499601 86 C py
Vector 258 Occ=0.000000D+00 E= 6.822306D-01
MO Center= 2.0D-02, -4.7D-02, 2.2D-02, r^2= 7.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
577 0.714341 69 C px 127 0.706916 15 C px
162 0.696970 20 C px 612 0.688457 74 C px
611 -0.625046 74 C s 126 0.620578 15 C s
112 -0.604336 14 C px 576 0.591994 69 C s
161 -0.586512 20 C s 627 -0.588609 75 C px
Vector 259 Occ=0.000000D+00 E= 6.825878D-01
MO Center= 4.2D-02, -1.7D-01, -8.9D-02, r^2= 7.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
529 0.794072 63 C pz 229 0.741031 27 C pz
564 0.623270 68 C pz 379 -0.616934 45 C pz
364 0.595721 44 C pz 514 -0.588903 62 C pz
213 -0.576996 26 C py 562 -0.571375 68 C px
264 0.563334 32 C pz 414 -0.563870 50 C pz
Vector 260 Occ=0.000000D+00 E= 6.868382D-01
MO Center= -1.6D-02, 7.6D-02, 5.8D-02, r^2= 6.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.679156 21 C py 564 0.652193 68 C pz
277 0.612989 33 C px 462 -0.606968 56 C px
162 -0.557495 20 C px 577 0.558517 69 C px
478 0.522740 57 C py 529 0.522618 63 C pz
311 -0.502208 38 C s 426 -0.496556 51 C s
Vector 261 Occ=0.000000D+00 E= 6.904877D-01
MO Center= -1.5D-02, -6.7D-03, -9.0D-02, r^2= 8.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.772300 27 C pz 714 0.638634 86 C pz
478 0.632506 57 C py 28 0.628130 3 C py
529 -0.612502 63 C pz 264 0.601512 32 C pz
328 0.581031 39 C py 61 0.562746 8 C s
513 0.561511 62 C py 676 0.563316 81 C s
Vector 262 Occ=0.000000D+00 E= 6.911249D-01
MO Center= 2.9D-02, -7.7D-02, -1.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 1.113326 45 C pz 364 -0.912126 44 C pz
412 -0.888851 50 C px 327 -0.859317 39 C px
427 0.749997 51 C px 262 -0.726523 32 C px
312 0.729760 38 C px 477 -0.726146 57 C px
363 -0.700537 44 C py 328 -0.657173 39 C py
Vector 263 Occ=0.000000D+00 E= 6.924179D-01
MO Center= -1.3D-02, 4.6D-02, 4.7D-03, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
529 0.713655 63 C pz 277 -0.703377 33 C px
462 0.674975 56 C px 577 0.668959 69 C px
162 -0.644349 20 C px 214 0.645502 26 C pz
229 -0.585917 27 C pz 562 -0.549808 68 C px
262 0.543581 32 C px 312 -0.544285 38 C px
Vector 264 Occ=0.000000D+00 E= 6.934047D-01
MO Center= -1.5D-02, 8.6D-02, 8.4D-02, r^2= 6.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 0.749982 51 C px 312 0.738950 38 C px
277 0.730816 33 C px 462 0.732918 56 C px
478 -0.696337 57 C py 363 0.597667 44 C py
178 0.577912 21 C py 613 -0.560605 74 C py
713 0.558958 86 C py 264 0.548812 32 C pz
Vector 265 Occ=0.000000D+00 E= 6.947873D-01
MO Center= 3.5D-03, -3.8D-02, -6.2D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.904038 3 C py 714 -0.864381 86 C pz
679 -0.788286 81 C pz 64 0.782794 8 C pz
61 0.649236 8 C s 676 -0.647023 81 C s
229 -0.494885 27 C pz 364 -0.473323 44 C pz
513 0.451178 62 C py 479 0.436056 57 C pz
Vector 266 Occ=0.000000D+00 E= 6.978597D-01
MO Center= -6.0D-02, 1.0D-01, -1.8D-01, r^2= 9.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
714 -0.661440 86 C pz 264 0.621803 32 C pz
679 -0.622941 81 C pz 229 0.609013 27 C pz
312 -0.562884 38 C px 277 -0.547770 33 C px
427 0.543746 51 C px 462 0.534484 56 C px
28 -0.528516 3 C py 63 -0.489654 8 C py
Vector 267 Occ=0.000000D+00 E= 6.991571D-01
MO Center= -3.5D-02, 6.8D-02, -9.6D-02, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.679499 50 C pz 379 0.645138 45 C pz
411 -0.553482 50 C s 326 -0.538393 39 C s
363 0.512587 44 C py 564 -0.514784 68 C pz
577 0.505909 69 C px 329 0.498920 39 C pz
162 -0.490964 20 C px 612 0.492036 74 C px
Vector 268 Occ=0.000000D+00 E= 6.992312D-01
MO Center= 8.8D-02, -2.5D-01, 2.4D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.660113 14 C pz 79 0.645289 9 C pz
626 0.543078 75 C s 714 -0.541646 86 C pz
76 0.527544 9 C s 111 -0.528629 14 C s
628 -0.529811 75 C py 661 -0.520057 80 C s
679 -0.513149 81 C pz 664 -0.497233 80 C pz
Vector 269 Occ=0.000000D+00 E= 7.017806D-01
MO Center= -9.1D-04, -1.5D-02, -3.7D-02, r^2= 7.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
564 -0.686650 68 C pz 162 0.633546 20 C px
577 0.634229 69 C px 529 -0.626349 63 C pz
612 0.576068 74 C px 127 0.570606 15 C px
211 0.559991 26 C s 526 -0.553355 63 C s
176 -0.550067 21 C s 561 0.546076 68 C s
Vector 270 Occ=0.000000D+00 E= 7.031073D-01
MO Center= 2.8D-03, 2.4D-02, 8.4D-02, r^2= 9.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.585602 14 C pz 661 0.529378 80 C s
76 0.524680 9 C s 161 0.509792 20 C s
576 0.509598 69 C s 612 0.497429 74 C px
127 -0.491229 15 C px 79 0.484393 9 C pz
664 0.478688 80 C pz 628 0.456579 75 C py
Vector 271 Occ=0.000000D+00 E= 7.055761D-01
MO Center= 7.0D-03, -5.6D-02, -6.9D-02, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.601867 39 C s 329 -0.603090 39 C pz
411 0.600098 50 C s 179 -0.529179 21 C pz
379 -0.484548 45 C pz 176 0.470624 21 C s
561 0.469985 68 C s 261 0.452020 32 C s
476 0.453289 57 C s 363 -0.450952 44 C py
Vector 272 Occ=0.000000D+00 E= 7.058825D-01
MO Center= 1.9D-02, -1.7D-02, 9.8D-02, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
462 0.572628 56 C px 277 0.566431 33 C px
312 0.545229 38 C px 427 0.538533 51 C px
264 -0.524782 32 C pz 311 -0.518728 38 C s
426 0.520888 51 C s 511 0.504446 62 C s
226 -0.500973 27 C s 478 0.453556 57 C py
Vector 273 Occ=0.000000D+00 E= 7.320956D-01
MO Center= -2.5D-01, 6.6D-01, -1.9D-01, r^2= 1.6D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.136913 3 C px 712 -1.059152 86 C px
113 0.847452 14 C py 12 -0.806391 2 C px
727 0.757378 87 C px 629 0.680193 75 C pz
78 -0.595121 9 C py 728 0.545715 87 C py
678 0.525574 81 C py 127 -0.494020 15 C px
Vector 274 Occ=0.000000D+00 E= 7.324396D-01
MO Center= 2.4D-01, -5.5D-01, 4.1D-01, r^2= 1.6D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
712 1.091661 86 C px 27 1.038875 3 C px
113 0.798497 14 C py 727 -0.767576 87 C px
12 -0.724123 2 C px 629 -0.707549 75 C pz
728 -0.591294 87 C py 78 -0.552356 9 C py
678 -0.543660 81 C py 13 -0.479484 2 C py
Vector 275 Occ=0.000000D+00 E= 7.612771D-01
MO Center= -1.3D-01, 3.1D-01, -2.5D-01, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.973383 8 C px 677 0.925923 81 C px
729 0.694326 87 C pz 29 0.668115 3 C pz
27 -0.639543 3 C px 712 -0.596348 86 C px
14 -0.567374 2 C pz 713 -0.566373 86 C py
77 -0.550187 9 C px 662 -0.525622 80 C px
Vector 276 Occ=0.000000D+00 E= 7.631810D-01
MO Center= 1.2D-01, -3.6D-01, 7.4D-02, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
677 -0.858048 81 C px 62 0.830917 8 C px
729 -0.770375 87 C pz 713 0.602953 86 C py
29 0.582839 3 C pz 13 -0.579758 2 C py
164 -0.513320 20 C pz 578 -0.484358 69 C py
63 -0.463783 8 C py 14 -0.457810 2 C pz
Vector 277 Occ=0.000000D+00 E= 7.797394D-01
MO Center= 1.3D-02, -1.2D-01, -1.9D-01, r^2= 7.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 0.821237 44 C px 377 -0.819655 45 C px
62 0.808173 8 C px 677 -0.803761 81 C px
227 -0.732732 27 C px 512 0.730864 62 C px
614 -0.645231 74 C pz 464 -0.625967 56 C pz
27 -0.585158 3 C px 128 -0.580029 15 C py
Vector 278 Occ=0.000000D+00 E= 7.833213D-01
MO Center= -1.8D-03, 1.0D-02, 1.2D-02, r^2= 7.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.588401 8 C py 678 0.554568 81 C py
314 -0.548027 38 C pz 329 0.524804 39 C pz
13 0.480541 2 C py 729 -0.482617 87 C pz
413 -0.478455 50 C py 563 -0.480397 68 C py
429 0.468115 51 C pz 278 0.464366 33 C py
Vector 279 Occ=0.000000D+00 E= 8.020308D-01
MO Center= -1.0D-02, 4.4D-02, 3.7D-02, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.934633 8 C px 677 0.919040 81 C px
614 0.824828 74 C pz 479 -0.705763 57 C pz
629 -0.665298 75 C pz 128 -0.603090 15 C py
263 0.597090 32 C py 114 0.585728 14 C pz
129 -0.587006 15 C pz 464 0.586091 56 C pz
Vector 280 Occ=0.000000D+00 E= 8.037502D-01
MO Center= -3.8D-03, 7.4D-03, -4.9D-03, r^2= 9.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
678 0.757151 81 C py 63 -0.626048 8 C py
428 0.513086 51 C py 64 0.471658 8 C pz
563 -0.469839 68 C py 13 -0.424308 2 C py
77 0.411382 9 C px 662 -0.413169 80 C px
663 0.395097 80 C py 179 -0.390044 21 C pz
Vector 281 Occ=0.000000D+00 E= 8.192864D-01
MO Center= 4.7D-03, 3.5D-02, 1.2D-01, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
678 0.698910 81 C py 64 -0.512410 8 C pz
63 0.468552 8 C py 228 -0.444329 27 C py
113 0.436917 14 C py 87 -0.415323 10 H s
702 0.415109 85 H s 628 0.368897 75 C py
378 0.358629 45 C py 662 -0.341441 80 C px
Vector 282 Occ=0.000000D+00 E= 8.215521D-01
MO Center= 2.5D-03, -8.5D-03, -3.2D-03, r^2= 8.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 0.861351 44 C px 377 -0.857479 45 C px
164 -0.794612 20 C pz 629 -0.788848 75 C pz
62 -0.780575 8 C px 677 0.769722 81 C px
314 -0.728786 38 C pz 179 0.722087 21 C pz
579 -0.717194 69 C pz 129 0.706600 15 C pz
Vector 283 Occ=0.000000D+00 E= 8.253377D-01
MO Center= -6.8D-03, -3.2D-03, -4.9D-02, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
463 0.397359 56 C py 279 0.378010 33 C pz
302 -0.379223 37 H s 487 -0.378832 58 H s
163 0.365885 20 C py 402 -0.355992 49 H s
327 0.352727 39 C px 387 -0.353860 46 H s
412 -0.352931 50 C px 252 -0.344909 31 H s
Vector 284 Occ=0.000000D+00 E= 8.273996D-01
MO Center= -1.2D-01, 2.3D-01, -1.9D-01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 0.586118 38 C py 429 0.527946 51 C pz
452 -0.438447 55 H s 337 -0.410146 40 H s
477 0.404618 57 C px 387 -0.371127 46 H s
402 -0.354377 49 H s 262 -0.346522 32 C px
112 0.330237 14 C px 678 0.308966 81 C py
Vector 285 Occ=0.000000D+00 E= 8.274412D-01
MO Center= 1.3D-01, -2.6D-01, 1.5D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
528 0.460547 63 C py 214 -0.434258 26 C pz
579 -0.413906 69 C pz 237 -0.409944 28 H s
552 0.411805 67 H s 163 0.398966 20 C py
378 -0.377676 45 C py 327 0.358829 39 C px
287 -0.356852 34 H s 602 0.350681 73 H s
Vector 286 Occ=0.000000D+00 E= 8.306722D-01
MO Center= 2.0D-04, -4.4D-03, -4.1D-03, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.012622 26 C px 527 1.004065 63 C px
512 -0.982360 62 C px 227 -0.972885 27 C px
164 -0.893665 20 C pz 464 0.801110 56 C pz
579 0.802815 69 C pz 179 0.766040 21 C pz
279 -0.743768 33 C pz 479 -0.701631 57 C pz
Vector 287 Occ=0.000000D+00 E= 8.329781D-01
MO Center= 3.3D-03, -1.4D-02, -1.6D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -1.059071 44 C px 377 1.048803 45 C px
314 0.979124 38 C pz 464 -0.944388 56 C pz
429 0.891046 51 C pz 329 -0.850669 39 C pz
279 -0.811277 33 C pz 512 0.814935 62 C px
227 -0.805187 27 C px 212 0.735683 26 C px
Vector 288 Occ=0.000000D+00 E= 8.429383D-01
MO Center= -1.3D+00, 3.3D+00, -1.9D+00, r^2= 1.5D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.887339 9 C py 102 0.754563 13 H s
687 -0.539543 82 H s 664 -0.517590 80 C pz
52 0.497629 7 H s 28 0.469746 3 C py
129 -0.442125 15 C pz 27 -0.394960 3 C px
613 0.387411 74 C py 152 0.381164 19 H s
Vector 289 Occ=0.000000D+00 E= 8.431090D-01
MO Center= 1.3D+00, -3.5D+00, 1.5D+00, r^2= 1.5D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
687 0.748422 82 H s 664 0.718279 80 C pz
78 0.635180 9 C py 102 0.541581 13 H s
613 -0.531746 74 C py 663 -0.506275 80 C py
737 0.499073 88 H s 713 -0.493225 86 C py
712 0.398076 86 C px 637 0.369145 76 H s
Vector 290 Occ=0.000000D+00 E= 8.564801D-01
MO Center= -4.5D-02, 5.4D-02, -2.1D-01, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
614 0.778310 74 C pz 77 0.760497 9 C px
662 -0.762512 80 C px 129 0.682010 15 C pz
97 -0.570032 12 H s 692 -0.557845 83 H s
147 0.539955 18 H s 642 0.534098 77 H s
679 -0.510802 81 C pz 713 -0.497862 86 C py
Vector 291 Occ=0.000000D+00 E= 8.586984D-01
MO Center= 3.3D-02, -1.7D-01, -1.8D-01, r^2= 1.4D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
662 0.905924 80 C px 77 0.882326 9 C px
614 -0.787625 74 C pz 129 0.769625 15 C pz
97 -0.673133 12 H s 692 0.673958 83 H s
713 0.572610 86 C py 642 -0.565297 77 H s
147 0.556844 18 H s 102 0.536921 13 H s
Vector 292 Occ=0.000000D+00 E= 8.628001D-01
MO Center= -1.8D-02, 1.7D-02, -1.1D-01, r^2= 7.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.786756 38 C pz 362 -0.608451 44 C px
377 -0.600049 45 C px 113 0.568831 14 C py
429 -0.570596 51 C pz 342 0.550750 41 H s
447 -0.545697 54 H s 379 -0.537798 45 C pz
428 -0.532081 51 C py 112 0.506024 14 C px
Vector 293 Occ=0.000000D+00 E= 8.664033D-01
MO Center= 4.5D-02, -3.9D-02, 2.4D-01, r^2= 8.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
627 0.649834 75 C px 112 -0.620006 14 C px
662 -0.617604 80 C px 77 0.583127 9 C px
652 -0.562045 79 H s 137 -0.547742 16 H s
477 0.548763 57 C px 664 0.538078 80 C pz
262 -0.526078 32 C px 177 0.517276 21 C px
Vector 294 Occ=0.000000D+00 E= 8.682630D-01
MO Center= -4.2D-02, 1.1D-01, -4.1D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.565484 25 H s 587 0.554580 70 H s
27 0.523398 3 C px 177 -0.522771 21 C px
712 -0.508342 86 C px 52 -0.499768 7 H s
562 0.502168 68 C px 737 -0.492732 88 H s
137 0.442628 16 H s 652 0.428005 79 H s
Vector 295 Occ=0.000000D+00 E= 8.698449D-01
MO Center= -1.8D-02, 1.3D-01, 1.7D-01, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.792108 4 H s 752 -0.784239 91 H s
729 0.652639 87 C pz 177 0.638410 21 C px
562 0.639086 68 C px 587 0.595378 70 H s
14 -0.588294 2 C pz 202 -0.583631 25 H s
678 -0.579559 81 C py 63 -0.509233 8 C py
Vector 296 Occ=0.000000D+00 E= 8.724893D-01
MO Center= 4.0D-02, -2.5D-02, 2.1D-01, r^2= 9.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.771494 20 C pz 602 -0.726577 73 H s
187 -0.722155 22 H s 579 0.703222 69 C pz
752 0.601127 91 H s 37 0.587026 4 H s
512 0.573426 62 C px 279 -0.553558 33 C pz
227 -0.548625 27 C px 597 0.540918 72 H s
Vector 297 Occ=0.000000D+00 E= 8.734592D-01
MO Center= -2.5D-02, 5.5D-02, -1.0D-02, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.750992 56 C pz 437 0.680154 52 H s
327 0.674179 39 C px 352 -0.674667 43 H s
412 0.667377 50 C px 302 0.625138 37 H s
237 0.615546 28 H s 487 -0.616449 58 H s
552 -0.613573 67 H s 212 -0.593799 26 C px
Vector 298 Occ=0.000000D+00 E= 8.755463D-01
MO Center= 8.4D-03, 5.3D-02, 2.0D-01, r^2= 7.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 0.806564 51 C pz 337 0.750865 40 H s
452 -0.743648 55 H s 164 0.604180 20 C pz
314 -0.606791 38 C pz 602 0.576447 73 H s
187 -0.562815 22 H s 313 -0.562932 38 C py
252 -0.536724 31 H s 537 0.538431 64 H s
Vector 299 Occ=0.000000D+00 E= 8.803834D-01
MO Center= 1.4D-02, 6.8D-02, 2.6D-01, r^2= 9.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -0.609907 46 H s 402 -0.607397 49 H s
477 -0.603934 57 C px 262 0.592456 32 C px
502 0.579387 61 H s 287 0.572967 34 H s
364 -0.551998 44 C pz 378 -0.545345 45 C py
637 0.528301 76 H s 152 0.518532 19 H s
Vector 300 Occ=0.000000D+00 E= 8.815327D-01
MO Center= -1.6D-02, 1.4D-01, 2.2D-01, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.688443 19 H s 637 -0.687197 76 H s
52 -0.599625 7 H s 737 0.601345 88 H s
126 -0.593195 15 C s 611 0.590803 74 C s
437 -0.538919 52 H s 352 0.535606 43 H s
129 -0.522182 15 C pz 614 0.524453 74 C pz
Vector 301 Occ=0.000000D+00 E= 8.855289D-01
MO Center= -1.6D-02, -5.9D-02, -2.4D-01, r^2= 8.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.629786 31 H s 537 0.626130 64 H s
126 0.584380 15 C s 611 0.578626 74 C s
152 -0.564758 19 H s 637 -0.559712 76 H s
237 0.548728 28 H s 552 0.551338 67 H s
614 0.511668 74 C pz 161 -0.495430 20 C s
Vector 302 Occ=0.000000D+00 E= 8.882136D-01
MO Center= -1.3D-01, 4.0D-01, -5.0D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.473268 4 H s 137 -0.451435 16 H s
752 0.445638 91 H s 652 -0.436043 79 H s
302 -0.418013 37 H s 202 0.407608 25 H s
487 -0.406753 58 H s 237 0.400323 28 H s
552 0.400026 67 H s 587 0.394809 70 H s
Vector 303 Occ=0.000000D+00 E= 8.897818D-01
MO Center= 8.6D-02, -1.3D-01, 3.1D-01, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
752 -0.535549 91 H s 152 0.528260 19 H s
637 -0.530432 76 H s 37 0.524510 4 H s
652 0.493118 79 H s 129 -0.484516 15 C pz
587 -0.486060 70 H s 137 -0.471949 16 H s
202 0.463836 25 H s 747 0.456996 90 H s
Vector 304 Occ=0.000000D+00 E= 8.918080D-01
MO Center= -3.8D-02, 1.2D-01, 4.5D-03, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
502 -0.729982 61 H s 287 0.719656 34 H s
187 -0.582197 22 H s 477 0.579876 57 C px
602 0.573008 73 H s 262 0.561458 32 C px
402 0.531421 49 H s 387 -0.513267 46 H s
579 -0.508274 69 C pz 292 -0.450230 35 H s
Vector 305 Occ=0.000000D+00 E= 8.934595D-01
MO Center= -2.0D-03, 1.6D-01, 3.0D-01, r^2= 8.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.781444 40 H s 452 0.677915 55 H s
429 -0.594611 51 C pz 637 0.562238 76 H s
352 -0.544614 43 H s 152 0.531660 19 H s
437 -0.517399 52 H s 313 -0.508506 38 C py
752 0.462909 91 H s 314 -0.460352 38 C pz
Vector 306 Occ=0.000000D+00 E= 8.938667D-01
MO Center= 5.1D-02, -1.7D-01, 4.9D-02, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.778040 55 H s 337 -0.665809 40 H s
429 -0.650460 51 C pz 252 -0.626842 31 H s
387 -0.619411 46 H s 378 0.601957 45 C py
537 0.604124 64 H s 402 0.550384 49 H s
487 0.491932 58 H s 302 -0.480897 37 H s
Vector 307 Occ=0.000000D+00 E= 8.959023D-01
MO Center= 2.9D-02, 6.8D-02, 3.7D-01, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
602 0.728459 73 H s 187 0.709768 22 H s
302 0.684099 37 H s 487 0.670773 58 H s
579 -0.611549 69 C pz 279 -0.603987 33 C pz
126 0.526937 15 C s 611 0.527662 74 C s
202 -0.499789 25 H s 426 0.494391 51 C s
Vector 308 Occ=0.000000D+00 E= 8.982244D-01
MO Center= -2.9D-02, 9.9D-02, 9.0D-03, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.623721 43 H s 437 -0.616349 52 H s
237 0.574894 28 H s 552 -0.576058 67 H s
327 -0.502733 39 C px 412 -0.495078 50 C px
61 0.432360 8 C s 37 -0.425248 4 H s
676 -0.425595 81 C s 752 0.426108 91 H s
Vector 309 Occ=0.000000D+00 E= 8.996924D-01
MO Center= 1.5D-01, -4.5D-01, 1.5D-01, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.666016 37 H s 511 -0.642691 62 C s
487 0.612438 58 H s 528 -0.613427 63 C py
276 -0.591370 33 C s 461 -0.591164 56 C s
526 0.572781 63 C s 552 -0.575123 67 H s
537 0.551138 64 H s 226 -0.534247 27 C s
Vector 310 Occ=0.000000D+00 E= 8.997847D-01
MO Center= -1.4D-01, 3.5D-01, -3.1D-01, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.761890 21 C s 202 -0.735922 25 H s
211 -0.720186 26 C s 561 -0.686597 68 C s
361 0.659916 44 C s 587 0.653388 70 H s
526 0.615865 63 C s 376 -0.611375 45 C s
411 0.605341 50 C s 161 -0.600217 20 C s
Vector 311 Occ=0.000000D+00 E= 9.056332D-01
MO Center= 7.7D-03, 4.8D-03, 4.3D-02, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
537 -0.533668 64 H s 252 -0.529932 31 H s
757 0.519553 92 H s 2 0.516181 1 H s
52 0.503274 7 H s 737 0.499523 88 H s
61 0.478584 8 C s 676 0.477143 81 C s
337 0.446531 40 H s 452 0.444489 55 H s
Vector 312 Occ=0.000000D+00 E= 9.070287D-01
MO Center= 1.5D-02, -5.1D-02, -7.1D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
587 0.482000 70 H s 202 0.474192 25 H s
129 -0.463541 15 C pz 28 0.443580 3 C py
562 0.418315 68 C px 177 -0.405438 21 C px
61 0.374858 8 C s 213 -0.372597 26 C py
597 -0.366226 72 H s 192 -0.364315 23 H s
Vector 313 Occ=0.000000D+00 E= 9.078558D-01
MO Center= 2.5D-02, -1.6D-01, -1.5D-01, r^2= 9.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.627762 9 C s 661 -0.625243 80 C s
261 0.560930 32 C s 476 -0.560886 57 C s
211 0.550231 26 C s 526 -0.547399 63 C s
676 0.540943 81 C s 61 -0.524098 8 C s
102 -0.506388 13 H s 687 0.508431 82 H s
Vector 314 Occ=0.000000D+00 E= 9.106193D-01
MO Center= 4.5D-03, -8.4D-02, -1.7D-01, r^2= 1.7D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684757 1 H s 757 -0.687679 92 H s
42 -0.673415 5 H s 747 0.673286 90 H s
702 -0.634269 85 H s 87 0.628953 10 H s
92 -0.465480 11 H s 697 0.464640 84 H s
12 0.434798 2 C px 727 0.427664 87 C px
Vector 315 Occ=0.000000D+00 E= 9.138540D-01
MO Center= 1.6D-03, -1.1D-01, -2.6D-01, r^2= 1.4D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.857425 10 H s 702 0.855670 85 H s
676 -0.699681 81 C s 61 -0.695272 8 C s
76 0.580350 9 C s 661 0.578486 80 C s
2 0.539608 1 H s 757 0.535337 92 H s
64 0.512499 8 C pz 652 0.515012 79 H s
Vector 316 Occ=0.000000D+00 E= 9.153240D-01
MO Center= -2.0D-02, 9.3D-02, 6.4D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.505874 5 H s 747 0.498720 90 H s
47 0.402789 6 H s 92 0.400618 11 H s
742 0.399764 89 H s 697 0.392855 84 H s
347 -0.378124 42 H s 442 -0.378368 53 H s
429 -0.358982 51 C pz 11 -0.351675 2 C s
Vector 317 Occ=0.000000D+00 E= 9.183215D-01
MO Center= 5.8D-03, 9.8D-02, 3.0D-01, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.619369 14 C py 61 0.583192 8 C s
676 -0.581645 81 C s 628 0.490463 75 C py
613 0.477088 74 C py 742 0.471820 89 H s
47 -0.465996 6 H s 152 0.447584 19 H s
637 -0.448651 76 H s 129 -0.421248 15 C pz
Vector 318 Occ=0.000000D+00 E= 9.214815D-01
MO Center= -5.4D-03, -5.3D-02, -1.8D-01, r^2= 9.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
676 -0.705977 81 C s 61 0.697382 8 C s
137 -0.700126 16 H s 652 0.699408 79 H s
363 0.682316 44 C py 378 0.639443 45 C py
87 -0.524229 10 H s 702 0.526112 85 H s
161 0.504265 20 C s 576 -0.504169 69 C s
Vector 319 Occ=0.000000D+00 E= 9.224423D-01
MO Center= -8.5D-03, 4.0D-02, 4.0D-02, r^2= 9.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.578841 14 C py 61 0.564387 8 C s
676 0.547497 81 C s 628 -0.503697 75 C py
47 -0.457884 6 H s 742 -0.459383 89 H s
11 0.419507 2 C s 142 -0.417805 17 H s
647 -0.416178 78 H s 228 0.407176 27 C py
Vector 320 Occ=0.000000D+00 E= 9.282366D-01
MO Center= 1.8D-02, -7.8D-02, -5.4D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.748183 8 C py 678 0.734561 81 C py
313 0.661599 38 C py 11 0.654852 2 C s
726 -0.652059 87 C s 328 0.636213 39 C py
663 0.580690 80 C py 413 0.547998 50 C py
337 -0.529349 40 H s 452 0.530872 55 H s
Vector 321 Occ=0.000000D+00 E= 9.357561D-01
MO Center= -5.1D-02, 1.6D-01, 3.8D-02, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.642653 2 C s 26 -0.645729 3 C s
711 -0.639428 86 C s 726 0.641469 87 C s
47 0.599715 6 H s 742 0.583828 89 H s
137 0.494995 16 H s 652 0.487528 79 H s
111 -0.477511 14 C s 626 -0.459651 75 C s
Vector 322 Occ=0.000000D+00 E= 9.379994D-01
MO Center= 3.2D-02, -4.2D-03, 2.2D-01, r^2= 1.4D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
711 0.724770 86 C s 676 -0.720718 81 C s
26 -0.712780 3 C s 61 0.710868 8 C s
726 -0.709905 87 C s 11 0.699012 2 C s
742 -0.609197 89 H s 47 0.604884 6 H s
661 0.553740 80 C s 76 -0.546635 9 C s
Vector 323 Occ=0.000000D+00 E= 9.413852D-01
MO Center= 1.5D-02, 7.4D-02, 2.8D-01, r^2= 7.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.722826 27 C s 511 0.719728 62 C s
711 0.709589 86 C s 26 0.699173 3 C s
411 -0.612136 50 C s 326 -0.595520 39 C s
347 0.561478 42 H s 442 0.555856 53 H s
626 0.519112 75 C s 726 -0.503799 87 C s
Vector 324 Occ=0.000000D+00 E= 9.420517D-01
MO Center= 3.8D-03, -7.3D-02, -1.4D-01, r^2= 6.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 -0.959478 56 C s 276 0.949809 33 C s
397 0.654583 48 H s 392 -0.650767 47 H s
176 -0.588806 21 C s 561 0.583661 68 C s
111 -0.573686 14 C s 626 0.561156 75 C s
377 -0.549415 45 C px 362 -0.541661 44 C px
Vector 325 Occ=0.000000D+00 E= 9.460053D-01
MO Center= 4.1D-02, -2.1D-01, -1.6D-01, r^2= 6.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
611 -0.838367 74 C s 126 0.771332 15 C s
376 -0.648813 45 C s 426 0.632089 51 C s
361 0.615117 44 C s 261 -0.574300 32 C s
311 -0.568494 38 C s 447 -0.561877 54 H s
637 0.560152 76 H s 152 -0.554651 19 H s
Vector 326 Occ=0.000000D+00 E= 9.461247D-01
MO Center= 6.9D-03, -2.2D-02, -2.1D-02, r^2= 7.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
476 0.858987 57 C s 261 0.809595 32 C s
661 -0.765738 80 C s 76 -0.747355 9 C s
311 -0.669681 38 C s 426 -0.600994 51 C s
587 -0.583615 70 H s 202 -0.570598 25 H s
578 0.524861 69 C py 61 0.490235 8 C s
Vector 327 Occ=0.000000D+00 E= 9.487528D-01
MO Center= -6.5D-02, 1.3D-01, -1.7D-01, r^2= 7.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.829261 44 C s 376 0.807742 45 C s
61 0.788813 8 C s 676 0.762712 81 C s
326 -0.614978 39 C s 411 -0.598666 50 C s
176 -0.593812 21 C s 561 -0.574768 68 C s
387 -0.483642 46 H s 352 0.475377 43 H s
Vector 328 Occ=0.000000D+00 E= 9.522097D-01
MO Center= -8.4D-03, 6.1D-02, 8.8D-02, r^2= 7.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.787846 39 C s 411 0.789327 50 C s
311 0.755841 38 C s 426 0.758791 51 C s
178 0.536238 21 C py 352 -0.507826 43 H s
437 -0.506437 52 H s 663 -0.500625 80 C py
63 0.472522 8 C py 322 -0.459996 39 C s
Vector 329 Occ=0.000000D+00 E= 9.542117D-01
MO Center= 1.4D-02, -2.1D-03, 1.4D-01, r^2= 8.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
661 -0.785098 80 C s 76 0.777525 9 C s
161 0.631514 20 C s 576 -0.631683 69 C s
276 -0.615842 33 C s 461 0.609752 56 C s
687 0.581726 82 H s 626 0.577868 75 C s
102 -0.573055 13 H s 302 0.573987 37 H s
Vector 330 Occ=0.000000D+00 E= 9.565040D-01
MO Center= 4.4D-03, -1.7D-01, -3.6D-01, r^2= 9.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.790007 26 C s 526 0.788902 63 C s
147 -0.589990 18 H s 642 -0.585136 77 H s
128 -0.561536 15 C py 613 0.548169 74 C py
511 0.536169 62 C s 226 0.521725 27 C s
26 -0.507385 3 C s 711 -0.504483 86 C s
Vector 331 Occ=0.000000D+00 E= 9.603445D-01
MO Center= -5.8D-03, -2.1D-01, -5.3D-01, r^2= 8.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.956214 8 C s 676 -0.943995 81 C s
226 0.667357 27 C s 511 -0.668739 62 C s
126 0.588712 15 C s 611 -0.578620 74 C s
87 -0.548991 10 H s 252 -0.541494 31 H s
537 0.542396 64 H s 702 0.541074 85 H s
Vector 332 Occ=0.000000D+00 E= 9.631871D-01
MO Center= -9.4D-03, 1.8D-01, 3.5D-01, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.838478 2 C s 726 0.828606 87 C s
161 0.732296 20 C s 576 0.731202 69 C s
61 -0.607144 8 C s 187 -0.602198 22 H s
602 -0.603600 73 H s 676 -0.604650 81 C s
611 -0.560289 74 C s 126 -0.552455 15 C s
Vector 333 Occ=0.000000D+00 E= 9.648751D-01
MO Center= -1.7D-02, -2.7D-02, -1.8D-01, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.746858 26 C s 526 -0.733956 63 C s
26 -0.618929 3 C s 711 0.619287 86 C s
511 -0.582074 62 C s 226 0.578758 27 C s
237 -0.578016 28 H s 552 0.567086 67 H s
52 0.531630 7 H s 737 -0.531297 88 H s
Vector 334 Occ=0.000000D+00 E= 9.671075D-01
MO Center= -2.2D-02, -1.4D-01, -5.2D-01, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.854701 8 C s 661 0.838590 80 C s
76 0.834072 9 C s 676 0.831320 81 C s
176 0.680014 21 C s 161 0.662646 20 C s
561 0.662822 68 C s 576 0.659321 69 C s
687 -0.660923 82 H s 102 -0.655362 13 H s
Vector 335 Occ=0.000000D+00 E= 9.686182D-01
MO Center= 3.7D-02, -1.6D-01, -1.1D-01, r^2= 1.7D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.228128 2 C s 726 -1.226958 87 C s
676 0.837254 81 C s 61 -0.810614 8 C s
697 -0.654074 84 H s 92 0.638089 11 H s
752 0.622026 91 H s 37 -0.618243 4 H s
2 -0.607623 1 H s 757 0.610611 92 H s
Vector 336 Occ=0.000000D+00 E= 9.710387D-01
MO Center= -5.3D-03, 1.8D-01, 3.5D-01, r^2= 7.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.845748 21 C s 561 -0.838460 68 C s
76 0.667449 9 C s 661 -0.661085 80 C s
11 0.612509 2 C s 578 0.583668 69 C py
63 0.580334 8 C py 726 -0.565452 87 C s
602 0.546768 73 H s 187 -0.540705 22 H s
Vector 337 Occ=0.000000D+00 E= 9.713593D-01
MO Center= 2.2D-02, -1.0D-01, -1.3D-02, r^2= 1.4D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
726 1.341834 87 C s 11 1.310846 2 C s
126 0.706978 15 C s 611 0.696023 74 C s
752 -0.611136 91 H s 722 -0.607578 87 C s
7 -0.596941 2 C s 37 -0.599666 4 H s
757 -0.540916 92 H s 2 -0.529977 1 H s
Vector 338 Occ=0.000000D+00 E= 9.781189D-01
MO Center= 9.9D-03, -5.7D-03, 6.9D-02, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 -0.750338 39 C s 411 -0.751660 50 C s
561 0.700283 68 C s 176 0.691349 21 C s
276 0.651244 33 C s 461 0.650376 56 C s
452 0.616490 55 H s 337 0.610834 40 H s
352 0.606322 43 H s 426 -0.604008 51 C s
Vector 339 Occ=0.000000D+00 E= 9.817582D-01
MO Center= -8.5D-03, 1.9D-02, -1.1D-02, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.685410 20 C s 576 -0.682470 69 C s
111 0.675701 14 C s 276 0.674434 33 C s
626 -0.669904 75 C s 461 -0.665427 56 C s
528 0.665683 63 C py 226 0.660603 27 C s
511 -0.659551 62 C s 326 0.594583 39 C s
Vector 340 Occ=0.000000D+00 E= 9.860992D-01
MO Center= 1.4D-02, -3.4D-02, 2.4D-02, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.894415 45 C s 361 0.885471 44 C s
476 0.888869 57 C s 261 0.871826 32 C s
311 0.869508 38 C s 426 0.853220 51 C s
211 0.818769 26 C s 526 0.811940 63 C s
576 0.704571 69 C s 161 0.681327 20 C s
Vector 341 Occ=0.000000D+00 E= 9.869415D-01
MO Center= 3.5D-03, -2.2D-02, -2.8D-02, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.783040 33 C py 478 0.701902 57 C py
363 0.676047 44 C py 563 0.664643 68 C py
413 -0.628252 50 C py 263 0.561238 32 C py
463 0.561557 56 C py 464 -0.545963 56 C pz
328 -0.535216 39 C py 179 -0.532509 21 C pz
Vector 342 Occ=0.000000D+00 E= 9.951379D-01
MO Center= 1.5D-02, 2.5D-02, 1.5D-01, r^2= 8.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
676 0.670103 81 C s 61 0.653562 8 C s
626 0.616339 75 C s 111 0.601561 14 C s
647 -0.509002 78 H s 142 -0.505424 17 H s
511 0.482120 62 C s 663 0.479208 80 C py
226 0.471105 27 C s 112 -0.466322 14 C px
Vector 343 Occ=0.000000D+00 E= 9.960142D-01
MO Center= -1.4D-02, 4.8D-02, 2.4D-02, r^2= 7.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929303 2 C s 726 -0.928090 87 C s
111 0.587433 14 C s 126 0.589670 15 C s
176 0.586900 21 C s 561 -0.582683 68 C s
611 -0.584365 74 C s 413 -0.576977 50 C py
626 -0.569073 75 C s 661 -0.560651 80 C s
Vector 344 Occ=0.000000D+00 E= 1.018765D+00
MO Center= 1.1D-02, -6.9D-03, 3.2D-02, r^2= 6.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.696083 3 C s 247 -0.696100 30 H s
342 0.696707 41 H s 447 -0.694718 54 H s
526 -0.696524 63 C s 542 0.691701 65 H s
711 -0.693934 86 C s 211 0.687597 26 C s
642 -0.670053 77 H s 147 0.663452 18 H s
Vector 345 Occ=0.000000D+00 E= 1.020464D+00
MO Center= 4.3D-03, -3.9D-02, -7.9D-02, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 -0.867466 36 H s 492 -0.870633 59 H s
276 0.795330 33 C s 397 0.798049 48 H s
461 0.798275 56 C s 392 0.790988 47 H s
376 -0.772945 45 C s 361 -0.765041 44 C s
176 -0.655345 21 C s 561 -0.657614 68 C s
Vector 346 Occ=0.000000D+00 E= 1.023951D+00
MO Center= 2.4D-04, 1.2D-01, 2.7D-01, r^2= 7.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 0.903080 50 C s 326 -0.896994 39 C s
226 0.847404 27 C s 347 0.838502 42 H s
511 -0.841155 62 C s 442 -0.835644 53 H s
247 -0.545406 30 H s 542 0.542946 65 H s
526 0.478576 63 C s 647 0.467947 78 H s
Vector 347 Occ=0.000000D+00 E= 1.024547D+00
MO Center= -1.5D-02, 8.0D-02, 9.6D-02, r^2= 7.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.911917 15 C s 611 0.913738 74 C s
147 -0.892420 18 H s 642 -0.893246 77 H s
242 0.879096 29 H s 547 0.876180 66 H s
292 0.798222 35 H s 497 0.800213 60 H s
197 -0.789266 24 H s 592 -0.785465 71 H s
Vector 348 Occ=0.000000D+00 E= 1.027838D+00
MO Center= 2.1D-03, -3.3D-02, -5.9D-02, r^2= 8.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.121130 3 C s 711 1.120847 86 C s
311 -0.924014 38 C s 426 -0.928203 51 C s
447 0.819363 54 H s 342 0.812940 41 H s
542 -0.780077 65 H s 247 -0.775480 30 H s
47 -0.755111 6 H s 742 -0.753170 89 H s
Vector 349 Occ=0.000000D+00 E= 1.031200D+00
MO Center= -2.2D-02, 1.9D-01, 2.7D-01, r^2= 6.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.018505 9 C s 661 -1.009298 80 C s
261 0.977795 32 C s 476 -0.973500 57 C s
292 -0.951944 35 H s 497 0.947977 60 H s
197 0.926030 24 H s 592 -0.918436 71 H s
176 -0.877729 21 C s 561 0.871783 68 C s
Vector 350 Occ=0.000000D+00 E= 1.040279D+00
MO Center= -8.7D-03, 7.9D-02, 1.3D-01, r^2= 8.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.900582 3 C s 711 -0.888720 86 C s
347 -0.861633 42 H s 442 0.860103 53 H s
326 0.775763 39 C s 411 -0.773695 50 C s
47 -0.729380 6 H s 742 0.720854 89 H s
242 -0.658663 29 H s 547 0.659178 66 H s
Vector 351 Occ=0.000000D+00 E= 1.041299D+00
MO Center= 1.0D-03, -1.4D-01, -2.9D-01, r^2= 7.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.071983 9 C s 661 1.072944 80 C s
97 -1.018443 12 H s 692 -1.018238 83 H s
161 -0.957879 20 C s 192 0.957602 23 H s
576 -0.953521 69 C s 597 0.953954 72 H s
276 -0.874788 33 C s 297 0.867481 36 H s
Vector 352 Occ=0.000000D+00 E= 1.043770D+00
MO Center= 1.5D-02, -3.0D-02, 5.5D-02, r^2= 8.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.969777 3 C s 711 -0.974333 86 C s
661 -0.877640 80 C s 76 0.865819 9 C s
597 -0.861070 72 H s 192 0.850520 23 H s
692 0.812485 83 H s 97 -0.801245 12 H s
392 -0.740295 47 H s 397 0.743745 48 H s
Vector 353 Occ=0.000000D+00 E= 1.048867D+00
MO Center= 4.3D-03, 8.2D-02, 2.3D-01, r^2= 9.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.168351 3 C s 711 1.172308 86 C s
647 0.935555 78 H s 142 0.928863 17 H s
626 -0.879698 75 C s 111 -0.873345 14 C s
47 -0.837053 6 H s 511 -0.837801 62 C s
742 -0.840144 89 H s 226 -0.833378 27 C s
Vector 354 Occ=0.000000D+00 E= 1.067202D+00
MO Center= -1.2D-03, -2.7D-02, -7.0D-02, r^2= 9.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 0.758749 38 C s 426 0.757928 51 C s
176 0.742235 21 C s 561 0.742253 68 C s
61 0.630355 8 C s 676 0.629980 81 C s
62 0.565365 8 C px 677 -0.545946 81 C px
663 0.539116 80 C py 212 -0.533020 26 C px
Vector 355 Occ=0.000000D+00 E= 1.069978D+00
MO Center= 9.2D-04, 3.2D-02, 8.2D-02, r^2= 7.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.968549 39 C s 411 -0.966928 50 C s
76 0.897242 9 C s 661 -0.899190 80 C s
26 -0.862911 3 C s 711 0.862280 86 C s
161 -0.819948 20 C s 576 0.818536 69 C s
111 0.807136 14 C s 626 -0.810489 75 C s
Vector 356 Occ=0.000000D+00 E= 1.093493D+00
MO Center= -1.0D-03, -1.7D-02, -4.1D-02, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.915228 26 C s 526 0.916925 63 C s
261 -0.865881 32 C s 476 -0.865615 57 C s
76 0.859313 9 C s 661 0.861376 80 C s
126 -0.730830 15 C s 611 -0.727756 74 C s
161 -0.700854 20 C s 576 -0.702511 69 C s
Vector 357 Occ=0.000000D+00 E= 1.096687D+00
MO Center= -3.9D-03, -5.1D-02, -1.4D-01, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.872748 44 C s 376 -0.870331 45 C s
226 0.727514 27 C s 511 -0.721753 62 C s
662 0.672616 80 C px 77 0.668837 9 C px
512 -0.543385 62 C px 227 -0.526490 27 C px
62 -0.523529 8 C px 113 -0.515955 14 C py
Vector 358 Occ=0.000000D+00 E= 1.108377D+00
MO Center= -8.6D-03, 1.8D-02, -9.1D-03, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 -0.938050 47 H s 397 0.935842 48 H s
378 -0.926547 45 C py 297 0.912682 36 H s
347 0.907846 42 H s 442 -0.906366 53 H s
492 -0.909783 59 H s 261 0.885310 32 C s
476 -0.884690 57 C s 361 0.868052 44 C s
Vector 359 Occ=0.000000D+00 E= 1.110921D+00
MO Center= 6.2D-03, -2.0D-02, 5.1D-03, r^2= 7.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
579 -0.876515 69 C pz 129 0.856455 15 C pz
264 0.816823 32 C pz 163 -0.806685 20 C py
228 -0.802814 27 C py 528 0.795333 63 C py
276 -0.772410 33 C s 461 -0.776232 56 C s
613 0.764221 74 C py 478 0.741169 57 C py
Vector 360 Occ=0.000000D+00 E= 1.115225D+00
MO Center= -2.0D-04, -1.7D-02, -3.7D-02, r^2= 9.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
662 0.838335 80 C px 226 -0.830609 27 C s
511 -0.832926 62 C s 77 -0.821752 9 C px
76 0.814073 9 C s 661 0.813400 80 C s
114 0.748043 14 C pz 279 0.727549 33 C pz
627 -0.715657 75 C px 112 0.685803 14 C px
Vector 361 Occ=0.000000D+00 E= 1.130507D+00
MO Center= -6.7D-03, 3.7D-02, 4.1D-02, r^2= 8.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.069298 8 C s 676 -1.067241 81 C s
663 -1.012310 80 C py 76 -0.868237 9 C s
661 0.869151 80 C s 461 0.861497 56 C s
63 -0.857040 8 C py 276 -0.860216 33 C s
129 0.846871 15 C pz 579 0.833557 69 C pz
Vector 362 Occ=0.000000D+00 E= 1.138634D+00
MO Center= 1.2D-02, -4.1D-02, -2.3D-02, r^2= 8.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
628 -1.154231 75 C py 261 -1.059371 32 C s
476 1.061389 57 C s 114 1.051602 14 C pz
611 0.923617 74 C s 11 0.913761 2 C s
126 -0.917983 15 C s 726 -0.915529 87 C s
626 -0.881464 75 C s 111 0.872829 14 C s
Vector 363 Occ=0.000000D+00 E= 1.160451D+00
MO Center= 2.5D-03, -9.4D-03, -2.8D-03, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.432014 14 C s 626 1.432307 75 C s
126 -1.261034 15 C s 611 -1.258862 74 C s
663 -0.917837 80 C py 326 -0.895786 39 C s
411 -0.889238 50 C s 61 -0.881564 8 C s
676 -0.884061 81 C s 176 0.832771 21 C s
Vector 364 Occ=0.000000D+00 E= 1.171303D+00
MO Center= 2.6D-03, -1.1D-02, -1.5D-02, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 1.783166 44 C s 376 -1.778313 45 C s
311 -1.533078 38 C s 426 1.537284 51 C s
326 1.522530 39 C s 411 -1.520197 50 C s
226 1.199231 27 C s 511 -1.199208 62 C s
261 1.189707 32 C s 476 -1.193228 57 C s
Vector 365 Occ=0.000000D+00 E= 1.184222D+00
MO Center= -8.9D-03, 6.4D-02, 9.9D-02, r^2= 8.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 1.109953 57 C py 161 1.029742 20 C s
576 1.021155 69 C s 11 -0.975592 2 C s
726 -0.973390 87 C s 628 -0.964389 75 C py
126 0.894966 15 C s 611 0.885869 74 C s
226 0.864612 27 C s 511 0.859348 62 C s
Vector 366 Occ=0.000000D+00 E= 1.187581D+00
MO Center= -1.4D-02, 6.6D-03, -9.2D-02, r^2= 6.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
526 1.536666 63 C s 211 1.520973 26 C s
176 1.335266 21 C s 561 1.283326 68 C s
511 -1.180056 62 C s 226 -1.170629 27 C s
213 -1.047693 26 C py 513 0.987634 62 C py
164 -0.944818 20 C pz 161 -0.939752 20 C s
Vector 367 Occ=0.000000D+00 E= 1.188618D+00
MO Center= 1.7D-02, -2.6D-02, 7.5D-02, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
626 -1.254855 75 C s 111 1.236271 14 C s
126 -1.014213 15 C s 611 1.018820 74 C s
276 -1.008745 33 C s 461 0.963393 56 C s
561 -0.896371 68 C s 176 0.815236 21 C s
576 0.816572 69 C s 261 0.760797 32 C s
Vector 368 Occ=0.000000D+00 E= 1.208611D+00
MO Center= -5.0D-03, 6.9D-03, -2.5D-02, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 1.249754 44 C s 376 -1.244572 45 C s
526 -1.069140 63 C s 211 1.056760 26 C s
314 -1.024374 38 C pz 464 -0.947443 56 C pz
363 -0.926404 44 C py 226 -0.910063 27 C s
511 0.913354 62 C s 429 0.881926 51 C pz
Vector 369 Occ=0.000000D+00 E= 1.210379D+00
MO Center= 7.4D-03, -1.6D-02, 2.3D-02, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 1.056563 50 C s 326 1.013580 39 C s
426 -0.997236 51 C s 261 0.968285 32 C s
276 -0.960456 33 C s 311 -0.956816 38 C s
476 0.938693 57 C s 461 -0.923507 56 C s
413 -0.910264 50 C py 576 -0.793615 69 C s
Vector 370 Occ=0.000000D+00 E= 1.240026D+00
MO Center= 2.3D-03, -3.8D-02, -7.6D-02, r^2= 8.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.114468 2 C s 726 -1.113654 87 C s
126 -1.012131 15 C s 611 1.012161 74 C s
513 0.912343 62 C py 213 0.872960 26 C py
311 0.845563 38 C s 426 -0.846056 51 C s
26 0.818749 3 C s 161 -0.818703 20 C s
Vector 371 Occ=0.000000D+00 E= 1.273631D+00
MO Center= -1.6D-02, 4.4D-02, -1.6D-02, r^2= 7.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.637171 14 C s 626 0.630377 75 C s
226 -0.613678 27 C s 511 -0.608070 62 C s
526 -0.481099 63 C s 211 -0.474398 26 C s
411 0.433479 50 C s 326 0.429911 39 C s
126 0.391075 15 C s 611 0.387743 74 C s
Vector 372 Occ=0.000000D+00 E= 1.274714D+00
MO Center= -8.8D-04, -1.8D-02, -4.3D-02, r^2= 7.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.506945 20 C s 576 -0.506325 69 C s
276 -0.428534 33 C s 461 0.427677 56 C s
311 0.302596 38 C s 426 -0.301332 51 C s
176 0.294917 21 C s 561 -0.292604 68 C s
711 -0.278524 86 C s 26 0.276186 3 C s
Vector 373 Occ=0.000000D+00 E= 1.284904D+00
MO Center= -5.1D-04, 3.6D-02, 7.8D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.799177 15 C s 611 0.800173 74 C s
261 -0.700438 32 C s 476 -0.698482 57 C s
26 -0.677314 3 C s 711 -0.677927 86 C s
176 -0.549811 21 C s 561 -0.549792 68 C s
11 -0.455230 2 C s 726 -0.454322 87 C s
Vector 374 Occ=0.000000D+00 E= 1.288955D+00
MO Center= 6.0D-03, -3.5D-02, -3.9D-02, r^2= 9.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.732636 27 C s 511 -0.733171 62 C s
363 0.612929 44 C py 478 -0.551657 57 C py
326 -0.533680 39 C s 379 -0.533466 45 C pz
411 0.535893 50 C s 361 -0.529145 44 C s
376 0.527559 45 C s 429 -0.477873 51 C pz
Vector 375 Occ=0.000000D+00 E= 1.293248D+00
MO Center= -3.0D-04, 7.5D-03, 1.5D-02, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -0.921912 44 C s 376 -0.923249 45 C s
261 0.877878 32 C s 476 0.875194 57 C s
328 -0.798872 39 C py 11 0.755221 2 C s
726 0.754532 87 C s 428 0.710448 51 C py
276 0.703916 33 C s 461 0.706424 56 C s
Vector 376 Occ=0.000000D+00 E= 1.303673D+00
MO Center= -3.7D-04, 1.5D-02, 3.0D-02, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 0.937909 38 C s 426 -0.937469 51 C s
176 -0.784860 21 C s 561 0.785633 68 C s
126 0.576717 15 C s 611 -0.578568 74 C s
563 -0.492637 68 C py 578 -0.490923 69 C py
178 -0.482448 21 C py 26 -0.473604 3 C s
Vector 377 Occ=0.000000D+00 E= 1.312432D+00
MO Center= 9.5D-04, 3.1D-03, 1.5D-02, r^2= 7.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.773777 26 C s 526 0.773943 63 C s
276 0.661638 33 C s 461 0.661433 56 C s
161 -0.640819 20 C s 576 -0.641744 69 C s
326 -0.611476 39 C s 411 -0.611228 50 C s
26 0.576655 3 C s 711 0.578173 86 C s
Vector 378 Occ=0.000000D+00 E= 1.325514D+00
MO Center= 3.2D-03, -1.6D-02, -1.4D-02, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.689191 26 C s 526 -0.691256 63 C s
326 -0.624830 39 C s 411 0.626672 50 C s
361 -0.621516 44 C s 376 0.622983 45 C s
363 0.536297 44 C py 261 -0.502144 32 C s
476 0.501235 57 C s 379 -0.476041 45 C pz
Vector 379 Occ=0.000000D+00 E= 1.331371D+00
MO Center= 1.1D-02, -8.2D-02, -1.2D-01, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.730984 9 C s 661 0.732100 80 C s
111 0.727844 14 C s 626 0.727843 75 C s
663 -0.619215 80 C py 78 0.588451 9 C py
11 -0.575639 2 C s 726 -0.574264 87 C s
226 -0.540518 27 C s 511 -0.540130 62 C s
Vector 380 Occ=0.000000D+00 E= 1.337694D+00
MO Center= -3.2D-03, -3.5D-02, -1.1D-01, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.828988 9 C s 661 -0.827913 80 C s
111 0.729786 14 C s 626 -0.726573 75 C s
663 0.626475 80 C py 63 0.589791 8 C py
614 0.569675 74 C pz 679 -0.572467 81 C pz
78 0.558383 9 C py 26 -0.543191 3 C s
Vector 381 Occ=0.000000D+00 E= 1.371505D+00
MO Center= 5.8D-02, -1.2D-01, 1.4D-01, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
726 -1.603461 87 C s 11 1.577387 2 C s
526 -0.853268 63 C s 211 0.845282 26 C s
311 -0.822235 38 C s 426 0.822264 51 C s
626 0.789554 75 C s 111 -0.785191 14 C s
411 0.735575 50 C s 326 -0.730817 39 C s
Vector 382 Occ=0.000000D+00 E= 1.372664D+00
MO Center= -5.8D-02, 1.8D-01, -2.9D-03, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.049375 2 C s 726 1.006367 87 C s
28 -0.497431 3 C py 129 -0.446372 15 C pz
126 -0.421495 15 C s 279 0.408591 33 C pz
611 -0.406393 74 C s 26 -0.398246 3 C s
711 -0.399134 86 C s 713 0.380156 86 C py
Vector 383 Occ=0.000000D+00 E= 1.395293D+00
MO Center= -1.2D-02, 9.0D-02, 1.3D-01, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.645103 2 C s 726 -0.644672 87 C s
26 -0.607273 3 C s 711 0.605276 86 C s
627 0.477105 75 C px 112 0.468628 14 C px
662 -0.455510 80 C px 77 -0.440227 9 C px
477 -0.430825 57 C px 262 -0.422895 32 C px
Vector 384 Occ=0.000000D+00 E= 1.403816D+00
MO Center= -3.9D-03, 2.1D-02, 2.1D-02, r^2= 9.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.852854 2 C s 726 1.847155 87 C s
176 1.102680 21 C s 561 1.106388 68 C s
276 -1.058479 33 C s 461 -1.063403 56 C s
76 -1.050364 9 C s 661 -1.047883 80 C s
361 0.970058 44 C s 376 0.972452 45 C s
Vector 385 Occ=0.000000D+00 E= 1.420072D+00
MO Center= 1.2D-03, 4.3D-03, 2.1D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.646164 3 C s 711 0.647748 86 C s
726 -0.478078 87 C s 11 -0.474710 2 C s
662 -0.460983 80 C px 63 -0.444254 8 C py
77 0.445004 9 C px 76 -0.427898 9 C s
661 -0.424503 80 C s 228 -0.400729 27 C py
Vector 386 Occ=0.000000D+00 E= 1.431672D+00
MO Center= -8.0D-03, 2.8D-02, 8.2D-03, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.278152 2 C s 726 -2.272336 87 C s
226 -1.165391 27 C s 511 1.159447 62 C s
261 -1.147299 32 C s 476 1.143594 57 C s
61 -1.132802 8 C s 676 1.129393 81 C s
161 1.117726 20 C s 576 -1.111568 69 C s
Vector 387 Occ=0.000000D+00 E= 1.444514D+00
MO Center= -3.0D-03, 1.9D-02, 2.5D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
711 -0.558212 86 C s 26 0.554935 3 C s
678 -0.427204 81 C py 76 -0.419583 9 C s
661 0.415219 80 C s 63 -0.387774 8 C py
327 0.375771 39 C px 78 0.368628 9 C py
129 -0.367961 15 C pz 412 0.369461 50 C px
Vector 388 Occ=0.000000D+00 E= 1.450168D+00
MO Center= 2.4D-02, -5.8D-02, 3.6D-02, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
726 2.547525 87 C s 11 2.528322 2 C s
676 -1.597397 81 C s 61 -1.586525 8 C s
711 -1.528935 86 C s 26 -1.521289 3 C s
276 1.114126 33 C s 461 1.118445 56 C s
611 1.098687 74 C s 126 1.088260 15 C s
Vector 389 Occ=0.000000D+00 E= 1.463431D+00
MO Center= -2.9D-02, 6.1D-02, -6.2D-02, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.247313 2 C s 726 -2.225583 87 C s
26 -1.831502 3 C s 711 1.810086 86 C s
61 -1.714437 8 C s 676 1.697524 81 C s
176 -1.168228 21 C s 561 1.165444 68 C s
326 -1.073981 39 C s 411 1.077190 50 C s
Vector 390 Occ=0.000000D+00 E= 1.466949D+00
MO Center= -4.2D-04, 5.2D-03, 9.4D-03, r^2= 9.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
711 0.447626 86 C s 26 0.429554 3 C s
678 0.422561 81 C py 177 -0.392555 21 C px
562 0.387340 68 C px 429 0.381257 51 C pz
613 -0.361341 74 C py 477 0.359139 57 C px
262 -0.353770 32 C px 311 0.353763 38 C s
Vector 391 Occ=0.000000D+00 E= 1.476591D+00
MO Center= 1.5D-02, -4.8D-02, -5.4D-03, r^2= 9.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
711 -1.578812 86 C s 26 -1.567897 3 C s
726 1.514096 87 C s 11 1.503021 2 C s
61 -1.418910 8 C s 676 -1.425577 81 C s
76 1.399198 9 C s 661 1.404754 80 C s
111 1.390641 14 C s 626 1.393050 75 C s
Vector 392 Occ=0.000000D+00 E= 1.485726D+00
MO Center= 5.8D-03, -2.7D-02, -2.7D-02, r^2= 8.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
579 -0.388665 69 C pz 228 -0.383555 27 C py
279 0.370249 33 C pz 163 0.366249 20 C py
176 0.361679 21 C s 211 0.360517 26 C s
526 -0.361266 63 C s 561 -0.358517 68 C s
678 0.351343 81 C py 711 0.339745 86 C s
Vector 393 Occ=0.000000D+00 E= 1.490310D+00
MO Center= 1.2D-04, 6.2D-03, 1.8D-02, r^2= 7.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 1.576435 39 C s 411 -1.578300 50 C s
161 -1.548463 20 C s 361 1.540399 44 C s
576 1.547299 69 C s 376 -1.537860 45 C s
126 -1.464856 15 C s 611 1.463262 74 C s
76 1.445052 9 C s 661 -1.449935 80 C s
Vector 394 Occ=0.000000D+00 E= 1.498886D+00
MO Center= 3.1D-03, -7.4D-03, 2.2D-03, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
579 0.358748 69 C pz 477 0.326847 57 C px
429 0.323719 51 C pz 262 -0.321466 32 C px
378 -0.314259 45 C py 313 0.307978 38 C py
163 0.303272 20 C py 176 0.275937 21 C s
561 0.270727 68 C s 211 0.262885 26 C s
Vector 395 Occ=0.000000D+00 E= 1.502876D+00
MO Center= 5.2D-03, -1.6D-02, -6.4D-04, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.719034 26 C s 526 1.718111 63 C s
176 1.583242 21 C s 561 1.586642 68 C s
161 -1.571699 20 C s 576 -1.574996 69 C s
261 -1.555797 32 C s 476 -1.556031 57 C s
126 -1.521131 15 C s 611 -1.522182 74 C s
Vector 396 Occ=0.000000D+00 E= 1.515750D+00
MO Center= -1.6D-01, 3.8D-01, -1.9D-01, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 1.774644 39 C s 276 -1.754405 33 C s
361 1.739104 44 C s 376 -1.740337 45 C s
411 -1.744128 50 C s 461 1.695776 56 C s
226 1.680427 27 C s 311 -1.679835 38 C s
426 1.658956 51 C s 511 -1.603398 62 C s
Vector 397 Occ=0.000000D+00 E= 1.517039D+00
MO Center= 1.6D-01, -3.8D-01, 1.9D-01, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 -0.816050 68 C s 611 0.813320 74 C s
511 0.766993 62 C s 362 -0.720037 44 C px
377 0.721537 45 C px 126 0.666934 15 C s
314 0.670071 38 C pz 464 -0.667952 56 C pz
429 0.655678 51 C pz 176 -0.641268 21 C s
Vector 398 Occ=0.000000D+00 E= 1.534946D+00
MO Center= -3.1D-03, 5.8D-03, -6.9D-03, r^2= 6.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.881219 39 C s 361 0.881834 44 C s
376 -0.877465 45 C s 411 -0.881487 50 C s
276 -0.781327 33 C s 311 -0.774795 38 C s
461 0.777464 56 C s 426 0.768596 51 C s
164 0.707169 20 C pz 212 -0.699457 26 C px
Vector 399 Occ=0.000000D+00 E= 1.556290D+00
MO Center= -1.9D-03, 2.3D-03, -7.0D-03, r^2= 7.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 0.718351 44 C px 377 -0.709591 45 C px
614 0.688190 74 C pz 129 0.635560 15 C pz
164 -0.625630 20 C pz 629 -0.550852 75 C pz
662 -0.547281 80 C px 77 0.543881 9 C px
314 -0.531701 38 C pz 176 0.523973 21 C s
Vector 400 Occ=0.000000D+00 E= 1.578903D+00
MO Center= -4.8D-03, 1.1D-02, -7.5D-03, r^2= 8.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.765764 9 C s 661 -0.759002 80 C s
464 -0.663487 56 C pz 261 -0.608798 32 C s
476 0.604591 57 C s 26 -0.582553 3 C s
662 0.576146 80 C px 711 0.576450 86 C s
311 0.571964 38 C s 426 -0.574068 51 C s
Vector 401 Occ=0.000000D+00 E= 1.597492D+00
MO Center= 9.6D-03, -3.8D-02, -2.4D-02, r^2= 9.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.428587 3 C s 711 1.427486 86 C s
111 1.071229 14 C s 626 1.071493 75 C s
261 1.004295 32 C s 476 1.005730 57 C s
326 0.925199 39 C s 411 0.925494 50 C s
76 -0.911241 9 C s 661 -0.911113 80 C s
Vector 402 Occ=0.000000D+00 E= 1.608659D+00
MO Center= -1.4D-02, 3.5D-02, -2.1D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.496518 3 C s 711 -2.476161 86 C s
61 -1.876092 8 C s 676 1.860977 81 C s
211 -1.445945 26 C s 526 1.446760 63 C s
126 -1.337783 15 C s 611 1.333283 74 C s
276 -1.275094 33 C s 461 1.275244 56 C s
Vector 403 Occ=0.000000D+00 E= 1.614925D+00
MO Center= -4.3D-01, 1.0D+00, -6.3D-01, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.032309 3 C s 61 -2.853108 8 C s
711 2.772888 86 C s 676 -2.534898 81 C s
226 1.479676 27 C s 11 -1.349374 2 C s
511 1.308051 62 C s 76 1.236230 9 C s
726 -1.218745 87 C s 261 -1.156630 32 C s
Vector 404 Occ=0.000000D+00 E= 1.615067D+00
MO Center= 4.3D-01, -1.1D+00, 5.4D-01, r^2= 8.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
676 1.680033 81 C s 711 -1.466842 86 C s
276 1.274001 33 C s 461 -1.269558 56 C s
311 -1.240230 38 C s 661 -1.134103 80 C s
476 1.127540 57 C s 426 1.065071 51 C s
61 -1.049393 8 C s 126 0.945082 15 C s
Vector 405 Occ=0.000000D+00 E= 1.621444D+00
MO Center= 2.4D-03, 3.2D-02, 9.1D-02, r^2= 8.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.114861 15 C s 611 2.116938 74 C s
161 -1.810773 20 C s 576 -1.814624 69 C s
326 1.481410 39 C s 411 1.481176 50 C s
111 -1.356111 14 C s 311 -1.353106 38 C s
426 -1.355178 51 C s 626 -1.354474 75 C s
Vector 406 Occ=0.000000D+00 E= 1.623302D+00
MO Center= 7.6D-03, -6.3D-02, -9.1D-02, r^2= 8.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -2.219955 45 C s 361 2.207926 44 C s
676 2.145221 81 C s 61 -2.131961 8 C s
711 -2.084575 86 C s 26 2.067469 3 C s
176 -1.529899 21 C s 561 1.525642 68 C s
76 1.437669 9 C s 661 -1.431841 80 C s
Vector 407 Occ=0.000000D+00 E= 1.632182D+00
MO Center= 3.2D-03, 3.4D-02, 9.6D-02, r^2= 7.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -2.147720 20 C s 476 -2.156051 57 C s
261 2.144187 32 C s 576 2.134304 69 C s
126 2.115195 15 C s 611 -2.119068 74 C s
276 -1.876244 33 C s 461 1.881053 56 C s
176 1.402761 21 C s 561 -1.368769 68 C s
Vector 408 Occ=0.000000D+00 E= 1.634235D+00
MO Center= 2.7D-04, -4.5D-02, -9.5D-02, r^2= 7.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.550927 26 C s 526 2.562006 63 C s
561 -2.213589 68 C s 226 -2.192793 27 C s
176 -2.177206 21 C s 511 -2.151326 62 C s
61 -1.566473 8 C s 676 -1.570999 81 C s
711 1.500259 86 C s 26 1.487791 3 C s
Vector 409 Occ=0.000000D+00 E= 1.642770D+00
MO Center= -1.8D-02, 8.7D-02, 5.5D-02, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 2.394396 38 C s 426 2.363805 51 C s
461 -2.347933 56 C s 276 -2.323754 33 C s
161 -2.168958 20 C s 576 -2.114462 69 C s
326 -2.019606 39 C s 411 -1.952364 50 C s
126 1.668348 15 C s 611 1.656616 74 C s
Vector 410 Occ=0.000000D+00 E= 1.644079D+00
MO Center= -2.7D-02, 1.4D-02, -1.3D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 2.434887 45 C s 211 2.359999 26 C s
526 -2.367983 63 C s 361 -2.336230 44 C s
226 -2.180715 27 C s 511 2.108173 62 C s
411 -1.812171 50 C s 326 1.676859 39 C s
561 1.679011 68 C s 176 -1.617200 21 C s
Vector 411 Occ=0.000000D+00 E= 1.645707D+00
MO Center= -9.0D-01, 2.1D+00, -1.1D+00, r^2= 8.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.952650 9 C s 111 -2.816937 14 C s
261 2.121126 32 C s 661 2.067592 80 C s
626 -2.022190 75 C s 161 1.900779 20 C s
476 1.679210 57 C s 176 1.476726 21 C s
211 -1.465926 26 C s 276 -1.449945 33 C s
Vector 412 Occ=0.000000D+00 E= 1.646108D+00
MO Center= 9.2D-01, -2.2D+00, 1.1D+00, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
661 3.266840 80 C s 626 -2.937159 75 C s
576 2.606883 69 C s 76 -2.482832 9 C s
111 2.199634 14 C s 161 -2.081136 20 C s
476 1.758497 57 C s 611 -1.497434 74 C s
511 -1.371044 62 C s 711 -1.235812 86 C s
Vector 413 Occ=0.000000D+00 E= 1.647583D+00
MO Center= 4.1D-02, -9.3D-02, 4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.805283 39 C s 411 2.730038 50 C s
361 -2.590594 44 C s 376 -2.526936 45 C s
461 -2.414234 56 C s 276 -2.379230 33 C s
426 1.960112 51 C s 311 1.826365 38 C s
511 1.809360 62 C s 226 1.631608 27 C s
Vector 414 Occ=0.000000D+00 E= 1.648068D+00
MO Center= -4.7D-02, 1.1D-01, -6.0D-02, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 -2.253192 38 C s 426 2.182832 51 C s
176 2.061300 21 C s 226 -2.016329 27 C s
561 -1.986248 68 C s 511 1.957894 62 C s
276 1.931576 33 C s 261 1.890300 32 C s
461 -1.858911 56 C s 476 -1.835942 57 C s
Vector 415 Occ=0.000000D+00 E= 1.654625D+00
MO Center= 4.4D-02, -1.2D-01, 2.4D-02, r^2= 7.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
626 2.040810 75 C s 111 1.985241 14 C s
561 1.929378 68 C s 176 1.917666 21 C s
326 1.779966 39 C s 411 1.778392 50 C s
211 -1.590585 26 C s 526 -1.589641 63 C s
476 1.478733 57 C s 261 1.465641 32 C s
Vector 416 Occ=0.000000D+00 E= 1.667761D+00
MO Center= -7.7D-03, 5.7D-02, 8.2D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.958362 15 C s 611 -1.947219 74 C s
111 -1.725632 14 C s 626 1.725904 75 C s
211 1.503508 26 C s 526 -1.487319 63 C s
361 1.015684 44 C s 276 1.005082 33 C s
376 -1.004943 45 C s 461 -0.998331 56 C s
Vector 417 Occ=0.000000D+00 E= 1.676048D+00
MO Center= 1.6D-02, 5.4D-02, 2.6D-01, r^2= 1.7D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.349444 15 C s 611 1.346034 74 C s
161 -0.965680 20 C s 576 -0.969910 69 C s
111 -0.939596 14 C s 626 -0.933648 75 C s
476 0.873365 57 C s 261 0.862976 32 C s
226 -0.784140 27 C s 511 -0.787995 62 C s
Vector 418 Occ=0.000000D+00 E= 1.682129D+00
MO Center= -2.7D-02, 1.6D-01, 1.7D-01, r^2= 1.5D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.995049 33 C s 461 -0.989854 56 C s
261 -0.772850 32 C s 476 0.762759 57 C s
176 -0.741201 21 C s 561 0.734632 68 C s
26 -0.723901 3 C s 711 0.727446 86 C s
211 0.665384 26 C s 526 -0.662706 63 C s
Vector 419 Occ=0.000000D+00 E= 1.690898D+00
MO Center= -1.9D-03, -4.0D-03, -2.1D-02, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.949832 15 C s 611 0.945109 74 C s
326 0.633741 39 C s 411 0.630978 50 C s
211 0.473379 26 C s 526 0.470973 63 C s
111 -0.439120 14 C s 626 -0.439144 75 C s
26 0.428380 3 C s 361 -0.426917 44 C s
Vector 420 Occ=0.000000D+00 E= 1.698020D+00
MO Center= -7.4D-04, 3.0D-02, 6.9D-02, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 1.062622 62 C s 226 1.056977 27 C s
426 0.984462 51 C s 311 0.974367 38 C s
711 0.920553 86 C s 26 0.914987 3 C s
326 -0.778951 39 C s 411 -0.782424 50 C s
211 -0.749710 26 C s 526 -0.739712 63 C s
Vector 421 Occ=0.000000D+00 E= 1.705195D+00
MO Center= 1.4D-03, -2.4D-02, -4.6D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.038545 3 C s 711 -1.027525 86 C s
576 0.823296 69 C s 161 -0.818770 20 C s
611 -0.795423 74 C s 126 0.789263 15 C s
361 -0.771944 44 C s 376 0.774350 45 C s
526 -0.772015 63 C s 211 0.765183 26 C s
Vector 422 Occ=0.000000D+00 E= 1.717371D+00
MO Center= -4.2D-03, 2.7D-02, 3.8D-02, r^2= 8.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.909959 32 C s 476 -0.910429 57 C s
176 0.665910 21 C s 561 -0.668280 68 C s
276 -0.644980 33 C s 461 0.639018 56 C s
26 -0.596833 3 C s 711 0.581792 86 C s
361 -0.552996 44 C s 576 0.549792 69 C s
Vector 423 Occ=0.000000D+00 E= 1.723092D+00
MO Center= -7.2D-03, -9.9D-03, -7.3D-02, r^2= 9.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.170025 3 C s 711 1.169276 86 C s
161 -1.107174 20 C s 576 -1.103582 69 C s
411 -1.038741 50 C s 326 -1.033354 39 C s
276 0.834535 33 C s 461 0.837852 56 C s
111 0.822534 14 C s 226 -0.820744 27 C s
Vector 424 Occ=0.000000D+00 E= 1.732375D+00
MO Center= 1.5D-02, -3.3D-02, 4.2D-02, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.543073 26 C s 276 0.544387 33 C s
461 0.542754 56 C s 526 0.541403 63 C s
226 -0.382219 27 C s 511 -0.377909 62 C s
476 -0.371133 57 C s 261 -0.366187 32 C s
311 -0.330191 38 C s 426 -0.323987 51 C s
Vector 425 Occ=0.000000D+00 E= 1.737543D+00
MO Center= -1.3D-02, -1.9D-02, -1.3D-01, r^2= 7.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.076730 3 C s 711 -1.075500 86 C s
311 -0.975858 38 C s 426 0.977995 51 C s
226 -0.970141 27 C s 511 0.964792 62 C s
61 -0.946061 8 C s 676 0.942641 81 C s
176 0.916813 21 C s 561 -0.914075 68 C s
Vector 426 Occ=0.000000D+00 E= 1.741537D+00
MO Center= -5.6D-02, 8.7D-02, -1.7D-01, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.667150 45 C s 561 0.666085 68 C s
176 -0.661990 21 C s 361 -0.664635 44 C s
311 0.659293 38 C s 576 -0.657757 69 C s
161 0.653483 20 C s 426 -0.647820 51 C s
226 0.574209 27 C s 511 -0.575187 62 C s
Vector 427 Occ=0.000000D+00 E= 1.745531D+00
MO Center= 3.9D-02, -1.0D-01, 1.8D-02, r^2= 7.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 1.093818 32 C s 476 1.091909 57 C s
676 -0.988219 81 C s 61 -0.974474 8 C s
276 -0.935692 33 C s 461 -0.936005 56 C s
711 0.865950 86 C s 26 0.854713 3 C s
661 0.604861 80 C s 76 0.595905 9 C s
Vector 428 Occ=0.000000D+00 E= 1.747907D+00
MO Center= 1.7D-02, -1.2D-01, -1.5D-01, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 1.362993 39 C s 411 1.365391 50 C s
561 1.135747 68 C s 176 1.111411 21 C s
111 1.094641 14 C s 626 1.090972 75 C s
261 0.882614 32 C s 476 0.882886 57 C s
426 -0.859882 51 C s 311 -0.853360 38 C s
Vector 429 Occ=0.000000D+00 E= 1.751546D+00
MO Center= 1.4D-02, -1.9D-02, 3.8D-02, r^2= 7.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.964602 51 C s 311 -0.944580 38 C s
61 0.927095 8 C s 676 -0.930637 81 C s
526 -0.916788 63 C s 211 0.911573 26 C s
276 0.905390 33 C s 461 -0.907317 56 C s
661 0.809799 80 C s 76 -0.801989 9 C s
Vector 430 Occ=0.000000D+00 E= 1.753467D+00
MO Center= -2.4D-02, 7.6D-02, 6.7D-03, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 1.504023 44 C s 376 -1.506182 45 C s
126 1.291250 15 C s 611 -1.264404 74 C s
111 -1.190406 14 C s 626 1.171676 75 C s
276 1.096449 33 C s 461 -1.074956 56 C s
526 -1.067341 63 C s 211 1.059224 26 C s
Vector 431 Occ=0.000000D+00 E= 1.757482D+00
MO Center= -1.1D-03, 5.2D-03, -7.5D-03, r^2= 7.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.054070 26 C s 226 -1.057975 27 C s
511 -1.044635 62 C s 526 1.028238 63 C s
261 0.890376 32 C s 476 0.894507 57 C s
176 -0.867754 21 C s 561 -0.849274 68 C s
76 -0.724623 9 C s 661 -0.724148 80 C s
Vector 432 Occ=0.000000D+00 E= 1.760647D+00
MO Center= 2.0D-02, -4.0D-02, 4.6D-02, r^2= 7.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
611 1.527178 74 C s 126 1.500651 15 C s
411 1.314551 50 C s 226 -1.297344 27 C s
326 1.287995 39 C s 426 -1.293605 51 C s
511 -1.268295 62 C s 311 -1.258321 38 C s
211 1.076409 26 C s 576 -1.058891 69 C s
Vector 433 Occ=0.000000D+00 E= 1.761654D+00
MO Center= 1.5D-03, -2.0D-03, -2.3D-03, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 0.948020 38 C s 326 -0.942064 39 C s
276 -0.928353 33 C s 461 0.922449 56 C s
361 0.904865 44 C s 426 -0.896269 51 C s
476 -0.898625 57 C s 376 -0.880894 45 C s
411 0.882365 50 C s 261 0.863041 32 C s
Vector 434 Occ=0.000000D+00 E= 1.772325D+00
MO Center= 1.4D-03, -3.6D-03, 5.1D-03, r^2= 7.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -1.566418 20 C s 576 1.564864 69 C s
61 1.552375 8 C s 676 -1.553209 81 C s
261 1.473438 32 C s 476 -1.475468 57 C s
361 -1.408768 44 C s 376 1.407672 45 C s
26 -1.339507 3 C s 126 1.336261 15 C s
Vector 435 Occ=0.000000D+00 E= 1.784470D+00
MO Center= -1.0D-01, 8.3D-02, -3.6D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -0.578189 9 C s 61 0.570841 8 C s
661 -0.571610 80 C s 676 0.566766 81 C s
561 0.499863 68 C s 176 0.481082 21 C s
26 -0.452617 3 C s 711 -0.432893 86 C s
526 -0.400205 63 C s 511 0.368417 62 C s
Vector 436 Occ=0.000000D+00 E= 1.784764D+00
MO Center= 7.7D-02, -1.1D-01, 1.3D-01, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.374837 44 C s 376 -0.374793 45 C s
313 -0.322959 38 C py 326 -0.321884 39 C s
211 -0.315852 26 C s 463 0.313629 56 C py
484 0.314259 57 C dyz 428 -0.311930 51 C py
278 0.304144 33 C py 411 0.290792 50 C s
Vector 437 Occ=0.000000D+00 E= 1.789824D+00
MO Center= 5.8D-03, -8.5D-03, 1.1D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 0.394284 38 C s 426 0.393897 51 C s
634 -0.353171 75 C dyz 476 0.335409 57 C s
261 0.330709 32 C s 113 -0.312538 14 C py
276 -0.305921 33 C s 461 -0.306804 56 C s
666 -0.300817 80 C dxy 81 -0.296255 9 C dxy
Vector 438 Occ=0.000000D+00 E= 1.792695D+00
MO Center= -1.2D-02, 2.7D-02, -2.5D-02, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.983117 8 C s 676 1.976868 81 C s
176 1.772702 21 C s 311 1.765070 38 C s
426 1.764065 51 C s 561 1.770051 68 C s
161 -1.706352 20 C s 576 -1.703591 69 C s
76 -1.563377 9 C s 661 -1.560331 80 C s
Vector 439 Occ=0.000000D+00 E= 1.793092D+00
MO Center= 7.2D-03, -6.4D-03, 3.2D-02, r^2= 7.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.430191 14 C s 626 -0.429337 75 C s
128 -0.376260 15 C py 511 -0.367217 62 C s
226 0.363831 27 C s 576 -0.361877 69 C s
161 0.354321 20 C s 184 0.353821 21 C dyz
461 -0.347377 56 C s 613 -0.348319 74 C py
Vector 440 Occ=0.000000D+00 E= 1.797326D+00
MO Center= -9.0D-03, 2.2D-02, -9.2D-03, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 0.321855 39 C dyz 366 0.281170 44 C dxy
413 0.277568 50 C py 381 0.274389 45 C dxy
378 -0.271255 45 C py 278 -0.245482 33 C py
484 0.246535 57 C dyz 313 0.245250 38 C py
428 -0.245869 51 C py 328 -0.238403 39 C py
Vector 441 Occ=0.000000D+00 E= 1.798456D+00
MO Center= 3.6D-02, -1.2D-01, -3.6D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
611 -0.522950 74 C s 126 0.519014 15 C s
676 -0.519317 81 C s 61 0.507538 8 C s
576 0.442571 69 C s 161 -0.435560 20 C s
713 -0.357265 86 C py 78 -0.343186 9 C py
669 -0.340214 80 C dyz 711 0.339497 86 C s
Vector 442 Occ=0.000000D+00 E= 1.816147D+00
MO Center= -4.7D-03, 3.3D-03, -2.3D-02, r^2= 9.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.598317 14 C s 626 0.580421 75 C s
126 -0.492001 15 C s 611 -0.486395 74 C s
76 -0.413321 9 C s 211 -0.395349 26 C s
661 -0.382397 80 C s 526 -0.366307 63 C s
63 -0.350597 8 C py 226 0.342004 27 C s
Vector 443 Occ=0.000000D+00 E= 1.816507D+00
MO Center= 6.1D-03, -5.7D-02, -9.1D-02, r^2= 8.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.276009 8 C s 676 -2.271703 81 C s
76 -2.255211 9 C s 661 2.256992 80 C s
211 -2.026126 26 C s 526 2.029443 63 C s
361 1.997113 44 C s 376 -1.998041 45 C s
226 1.978136 27 C s 511 -1.981841 62 C s
Vector 444 Occ=0.000000D+00 E= 1.840757D+00
MO Center= 7.8D-04, 6.2D-03, 2.1D-02, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.681734 44 C s 376 -0.680857 45 C s
111 -0.410730 14 C s 626 0.408245 75 C s
326 -0.395667 39 C s 476 0.395309 57 C s
261 -0.391191 32 C s 411 0.392392 50 C s
511 -0.352146 62 C s 226 0.348945 27 C s
Vector 445 Occ=0.000000D+00 E= 1.844460D+00
MO Center= 1.8D-03, -1.0D-02, -1.4D-02, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -2.463899 9 C s 661 -2.465836 80 C s
61 2.272263 8 C s 276 2.264014 33 C s
461 2.263903 56 C s 676 2.272856 81 C s
111 2.159656 14 C s 261 -2.164814 32 C s
476 -2.167600 57 C s 626 2.159218 75 C s
Vector 446 Occ=0.000000D+00 E= 1.868180D+00
MO Center= -2.7D-04, 1.6D-02, 3.8D-02, r^2= 9.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.817946 27 C s 511 0.817061 62 C s
261 -0.791583 32 C s 476 -0.794450 57 C s
211 -0.562769 26 C s 526 -0.559312 63 C s
461 0.526422 56 C s 276 0.523353 33 C s
711 -0.447842 86 C s 26 -0.444614 3 C s
Vector 447 Occ=0.000000D+00 E= 1.871896D+00
MO Center= 2.4D-03, -1.2D-02, -1.3D-02, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.391105 14 C s 626 -2.392788 75 C s
126 -2.278490 15 C s 361 -2.275419 44 C s
376 2.275724 45 C s 611 2.278052 74 C s
76 -2.113824 9 C s 661 2.117024 80 C s
326 1.954181 39 C s 411 -1.956692 50 C s
Vector 448 Occ=0.000000D+00 E= 1.876634D+00
MO Center= -1.2D-02, 2.1D-02, -2.6D-02, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.809075 9 C s 661 -0.808684 80 C s
326 -0.745710 39 C s 411 0.747198 50 C s
311 0.650826 38 C s 426 -0.651578 51 C s
176 0.630244 21 C s 561 -0.629514 68 C s
111 -0.576687 14 C s 626 0.578786 75 C s
Vector 449 Occ=0.000000D+00 E= 1.880202D+00
MO Center= 1.5D-04, -1.6D-02, -2.9D-02, r^2= 9.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.510756 26 C s 526 0.506934 63 C s
426 0.432558 51 C s 311 0.428993 38 C s
661 0.359167 80 C s 76 0.356295 9 C s
126 -0.304765 15 C s 611 -0.303861 74 C s
226 -0.280598 27 C s 511 -0.281103 62 C s
Vector 450 Occ=0.000000D+00 E= 1.886526D+00
MO Center= 2.0D-03, -3.1D-02, -5.2D-02, r^2= 9.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.726440 9 C s 661 -0.722801 80 C s
361 0.704955 44 C s 376 -0.702836 45 C s
161 -0.629465 20 C s 576 0.622301 69 C s
61 -0.605414 8 C s 676 0.600144 81 C s
126 0.579213 15 C s 611 -0.571351 74 C s
Vector 451 Occ=0.000000D+00 E= 1.892039D+00
MO Center= -5.1D-02, 9.2D-02, -1.0D-01, r^2= 6.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.693202 44 C s 376 -0.668166 45 C s
611 -0.656893 74 C s 126 0.621844 15 C s
326 -0.605136 39 C s 411 0.562535 50 C s
711 -0.455157 86 C s 226 -0.449334 27 C s
26 0.441000 3 C s 261 0.423173 32 C s
Vector 452 Occ=0.000000D+00 E= 1.892883D+00
MO Center= 5.5D-02, -1.3D-01, 4.0D-02, r^2= 6.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.418980 21 C s 561 1.418865 68 C s
526 -1.284166 63 C s 211 -1.271646 26 C s
111 -0.909854 14 C s 626 -0.897668 75 C s
476 -0.864411 57 C s 511 0.845889 62 C s
261 -0.841113 32 C s 161 -0.823580 20 C s
Vector 453 Occ=0.000000D+00 E= 1.898038D+00
MO Center= 2.4D-03, -2.0D-02, -3.2D-02, r^2= 7.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -2.519444 20 C s 576 -2.518588 69 C s
126 2.290573 15 C s 611 2.292690 74 C s
176 2.249490 21 C s 561 2.246275 68 C s
226 2.230573 27 C s 511 2.228163 62 C s
211 -2.134214 26 C s 526 -2.128258 63 C s
Vector 454 Occ=0.000000D+00 E= 1.911305D+00
MO Center= 1.2D-01, -3.1D-01, 2.4D-01, r^2= 1.5D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
476 -0.612800 57 C s 261 0.608488 32 C s
326 -0.558592 39 C s 411 0.551773 50 C s
716 -0.424011 86 C dxy 32 -0.416407 3 C dxz
361 0.394775 44 C s 376 -0.388967 45 C s
626 -0.381682 75 C s 111 0.379434 14 C s
Vector 455 Occ=0.000000D+00 E= 1.914223D+00
MO Center= -1.3D-01, 3.9D-01, -4.3D-02, r^2= 1.5D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.410140 3 C dxz 716 -0.395186 86 C dxy
713 -0.342585 86 C py 676 0.336780 81 C s
61 0.333965 8 C s 78 -0.327174 9 C py
27 -0.322854 3 C px 712 0.316462 86 C px
526 0.314418 63 C s 67 0.308770 8 C dxz
Vector 456 Occ=0.000000D+00 E= 1.914421D+00
MO Center= -1.5D-03, -6.8D-03, -3.0D-02, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 2.722267 44 C s 376 -2.719447 45 C s
311 2.695499 38 C s 426 -2.696185 51 C s
326 -2.656373 39 C s 411 2.654513 50 C s
276 -2.552355 33 C s 461 2.556324 56 C s
261 2.409208 32 C s 476 -2.415963 57 C s
Vector 457 Occ=0.000000D+00 E= 1.934169D+00
MO Center= -1.5D+00, 3.6D+00, -1.9D+00, r^2= 7.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.944932 15 C s 26 0.674602 3 C s
111 -0.647756 14 C s 61 -0.548937 8 C s
276 0.538198 33 C s 261 -0.486184 32 C s
211 -0.477526 26 C s 176 0.446855 21 C s
64 -0.435582 8 C pz 128 0.430839 15 C py
Vector 458 Occ=0.000000D+00 E= 1.934282D+00
MO Center= 1.5D+00, -3.6D+00, 1.7D+00, r^2= 7.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
611 0.931382 74 C s 626 -0.713895 75 C s
711 0.649965 86 C s 476 -0.640610 57 C s
561 0.624020 68 C s 461 0.579851 56 C s
676 -0.580544 81 C s 526 -0.540194 63 C s
613 -0.528888 74 C py 326 -0.520434 39 C s
Vector 459 Occ=0.000000D+00 E= 1.939195D+00
MO Center= -1.7D-02, 5.4D-02, -6.5D-03, r^2= 7.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 0.391188 38 C py 632 -0.349412 75 C dxz
428 -0.343725 51 C py 629 0.330792 75 C pz
117 0.297248 14 C dxz 278 -0.293260 33 C py
667 -0.292592 80 C dxz 176 0.274425 21 C s
561 0.267662 68 C s 113 0.265140 14 C py
Vector 460 Occ=0.000000D+00 E= 1.943659D+00
MO Center= 3.6D-02, -1.1D-01, 5.9D-02, r^2= 9.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.895050 44 C s 376 -0.875244 45 C s
226 -0.774675 27 C s 511 0.722004 62 C s
311 0.658893 38 C s 211 0.648585 26 C s
276 -0.644513 33 C s 126 -0.631864 15 C s
326 -0.619210 39 C s 411 0.602129 50 C s
Vector 461 Occ=0.000000D+00 E= 1.944363D+00
MO Center= -6.0D-04, 1.5D-02, -4.9D-02, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
626 0.841725 75 C s 611 -0.825511 74 C s
111 0.811290 14 C s 126 -0.745874 15 C s
576 0.730544 69 C s 161 0.668471 20 C s
561 -0.604690 68 C s 661 -0.605924 80 C s
61 0.598947 8 C s 676 0.595914 81 C s
Vector 462 Occ=0.000000D+00 E= 1.948326D+00
MO Center= -1.3D-02, 6.2D-02, 5.7D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.540570 39 C s 411 -0.537994 50 C s
61 0.522428 8 C s 676 -0.515474 81 C s
26 -0.473475 3 C s 711 0.467901 86 C s
311 -0.388989 38 C s 426 0.382230 51 C s
126 -0.372555 15 C s 611 0.373772 74 C s
Vector 463 Occ=0.000000D+00 E= 1.951202D+00
MO Center= -7.8D-02, -4.2D-03, -3.1D-02, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.957530 20 C s 126 -0.843372 15 C s
461 -0.844382 56 C s 511 -0.841507 62 C s
176 -0.803879 21 C s 476 0.800859 57 C s
426 0.735165 51 C s 111 0.680515 14 C s
211 0.645501 26 C s 411 -0.607390 50 C s
Vector 464 Occ=0.000000D+00 E= 1.951336D+00
MO Center= 9.0D-02, -2.7D-02, 2.6D-02, r^2= 6.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.962129 27 C s 576 -0.966117 69 C s
561 0.921483 68 C s 261 -0.848855 32 C s
526 -0.825067 63 C s 611 0.802342 74 C s
276 0.782063 33 C s 211 -0.751047 26 C s
311 -0.673473 38 C s 214 -0.599435 26 C pz
Vector 465 Occ=0.000000D+00 E= 1.956277D+00
MO Center= -1.1D-01, 6.1D-02, -4.9D-02, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 -0.908076 39 C s 311 0.871965 38 C s
476 0.862162 57 C s 361 0.832646 44 C s
511 -0.795327 62 C s 276 -0.730140 33 C s
161 -0.655580 20 C s 461 -0.628637 56 C s
526 0.606993 63 C s 126 0.545269 15 C s
Vector 466 Occ=0.000000D+00 E= 1.956434D+00
MO Center= 1.2D-01, -8.3D-02, 4.7D-02, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 -0.920964 50 C s 376 0.884143 45 C s
261 0.828310 32 C s 426 0.817235 51 C s
226 -0.790869 27 C s 576 -0.668894 69 C s
211 0.649442 26 C s 461 -0.649253 56 C s
364 -0.577121 44 C pz 561 0.575707 68 C s
Vector 467 Occ=0.000000D+00 E= 1.962217D+00
MO Center= 1.7D-03, 1.2D-02, 4.1D-02, r^2= 9.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.376151 8 C s 676 0.375599 81 C s
26 -0.315814 3 C s 711 -0.315922 86 C s
313 -0.268383 38 C py 513 0.262806 62 C py
681 -0.260583 81 C dxy 116 0.258304 14 C dxy
478 -0.258500 57 C py 428 0.252195 51 C py
Vector 468 Occ=0.000000D+00 E= 1.975267D+00
MO Center= 2.0D-03, -1.3D-03, 1.4D-02, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.283443 20 C s 576 -0.283480 69 C s
169 -0.270340 20 C dyz 61 0.255478 8 C s
676 -0.255072 81 C s 469 0.244685 56 C dyz
328 -0.234560 39 C py 413 -0.229038 50 C py
113 0.227888 14 C py 111 -0.225387 14 C s
Vector 469 Occ=0.000000D+00 E= 1.983070D+00
MO Center= 2.3D-03, -7.2D-03, 2.8D-03, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.284512 38 C dyz 311 -0.281470 38 C s
426 -0.281523 51 C s 261 0.279452 32 C s
476 0.280549 57 C s 361 0.272990 44 C s
376 0.271374 45 C s 211 -0.257192 26 C s
526 -0.256403 63 C s 381 -0.252366 45 C dxy
Vector 470 Occ=0.000000D+00 E= 2.002633D+00
MO Center= -2.2D-02, 4.8D-02, -4.4D-02, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
384 0.307914 45 C dyz 234 0.279198 27 C dyz
316 0.280226 38 C dxy 466 0.274953 56 C dxy
534 0.269192 63 C dyz 111 -0.248183 14 C s
626 -0.246203 75 C s 419 0.240776 50 C dyz
281 0.228033 33 C dxy 431 0.223147 51 C dxy
Vector 471 Occ=0.000000D+00 E= 2.006003D+00
MO Center= 2.7D-03, -2.6D-02, -4.9D-02, r^2= 9.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.486108 39 C s 411 -0.485144 50 C s
361 -0.479044 44 C s 376 0.477727 45 C s
311 -0.440805 38 C s 426 0.438018 51 C s
276 0.428304 33 C s 461 -0.426053 56 C s
261 -0.307381 32 C s 476 0.303136 57 C s
Vector 472 Occ=0.000000D+00 E= 2.012384D+00
MO Center= 4.0D-03, -5.1D-02, -9.6D-02, r^2= 9.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.584940 26 C s 526 -0.583275 63 C s
176 0.577348 21 C s 561 0.575263 68 C s
226 0.560998 27 C s 511 0.562711 62 C s
261 -0.553303 32 C s 476 -0.555802 57 C s
461 0.470103 56 C s 276 0.465874 33 C s
Vector 473 Occ=0.000000D+00 E= 2.020914D+00
MO Center= -2.2D-04, -5.7D-02, -1.4D-01, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -0.580343 44 C s 376 0.578509 45 C s
561 0.551698 68 C s 161 0.546802 20 C s
176 -0.548103 21 C s 576 -0.547466 69 C s
326 0.494328 39 C s 411 -0.490936 50 C s
126 -0.451379 15 C s 611 0.451226 74 C s
Vector 474 Occ=0.000000D+00 E= 2.029626D+00
MO Center= -2.5D-02, 4.0D-03, -1.7D-01, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.474820 9 C s 661 0.473368 80 C s
261 0.412342 32 C s 461 -0.412811 56 C s
78 0.409146 9 C py 276 -0.411161 33 C s
476 0.406692 57 C s 426 0.390080 51 C s
311 0.385145 38 C s 664 0.385686 80 C pz
Vector 475 Occ=0.000000D+00 E= 2.033148D+00
MO Center= 1.2D-02, -2.8D-02, 2.6D-02, r^2= 9.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.303856 14 C dyz 619 -0.292180 74 C dyz
511 0.280708 62 C s 226 -0.274351 27 C s
678 0.271823 81 C py 613 -0.269224 74 C py
64 -0.249522 8 C pz 281 -0.250378 33 C dxy
326 0.236346 39 C s 681 -0.232041 81 C dxy
Vector 476 Occ=0.000000D+00 E= 2.034963D+00
MO Center= 1.1D-02, -2.1D-02, 2.3D-02, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.288965 32 C dyz 276 -0.277061 33 C s
461 -0.277497 56 C s 463 0.258397 56 C py
469 0.252302 56 C dyz 111 -0.247357 14 C s
626 -0.246821 75 C s 131 0.231841 15 C dxy
613 -0.231014 74 C py 617 -0.229448 74 C dxz
Vector 477 Occ=0.000000D+00 E= 2.037951D+00
MO Center= 4.6D-03, -1.7D-02, -7.9D-03, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -0.257994 50 C dyz 319 0.241794 38 C dyz
378 -0.235588 45 C py 367 0.227848 44 C dxz
467 -0.225702 56 C dxz 381 0.218217 45 C dxy
313 0.213628 38 C py 317 0.205502 38 C dxz
281 -0.201008 33 C dxy 469 -0.192971 56 C dyz
Vector 478 Occ=0.000000D+00 E= 2.041618D+00
MO Center= 4.4D-03, -2.9D-02, -4.2D-02, r^2= 8.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
613 0.356228 74 C py 126 -0.322394 15 C s
611 -0.323582 74 C s 119 0.319543 14 C dyz
384 0.307851 45 C dyz 311 -0.305600 38 C s
426 -0.306448 51 C s 161 0.289867 20 C s
576 0.289494 69 C s 619 0.283249 74 C dyz
Vector 479 Occ=0.000000D+00 E= 2.042570D+00
MO Center= 4.2D-04, 3.3D-02, 8.6D-02, r^2= 8.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.365279 44 C pz 131 -0.324123 15 C dxy
361 0.320044 44 C s 378 -0.321582 45 C py
376 -0.319207 45 C s 664 0.310895 80 C pz
661 0.306643 80 C s 76 -0.303983 9 C s
78 -0.282030 9 C py 112 0.280228 14 C px
Vector 480 Occ=0.000000D+00 E= 2.053191D+00
MO Center= -1.1D-01, 3.7D-01, -5.5D-02, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.341839 62 C pz 228 0.316443 27 C py
569 0.268344 68 C dyz 613 -0.263343 74 C py
214 -0.250024 26 C pz 163 -0.238305 20 C py
169 -0.232032 20 C dyz 511 -0.228401 62 C s
226 0.226382 27 C s 626 -0.211060 75 C s
Vector 481 Occ=0.000000D+00 E= 2.054186D+00
MO Center= 7.6D-02, -1.7D-01, 2.1D-01, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
562 -0.288092 68 C px 177 0.281367 21 C px
234 -0.265582 27 C dyz 581 0.243428 69 C dxy
463 -0.238926 56 C py 534 -0.236184 63 C dyz
131 0.227723 15 C dxy 112 -0.221921 14 C px
616 0.216521 74 C dxy 5 0.209849 1 H pz
Vector 482 Occ=0.000000D+00 E= 2.057784D+00
MO Center= -4.9D-01, 1.5D+00, -4.3D-01, r^2= 1.8D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.309156 4 H px 5 0.302563 1 H pz
43 -0.275606 5 H px 753 -0.261406 91 H px
760 0.258225 92 H pz 748 0.241782 90 H px
177 -0.233699 21 C px 562 0.228421 68 C px
528 -0.209432 63 C py 78 -0.201463 9 C py
Vector 483 Occ=0.000000D+00 E= 2.058477D+00
MO Center= 5.1D-01, -1.3D+00, 9.2D-01, r^2= 1.8D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
760 -0.297075 92 H pz 748 -0.293016 90 H px
753 0.279293 91 H px 5 0.270426 1 H pz
43 -0.241925 5 H px 38 0.238191 4 H px
613 0.230895 74 C py 750 0.198712 90 H pz
119 -0.193874 14 C dyz 619 0.190984 74 C dyz
Vector 484 Occ=0.000000D+00 E= 2.065629D+00
MO Center= -7.3D-03, 2.3D-02, 3.0D-03, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.393424 44 C pz 463 0.348523 56 C py
378 -0.329955 45 C py 262 -0.308925 32 C px
477 -0.295657 57 C px 234 -0.293746 27 C dyz
279 -0.287839 33 C pz 419 -0.270655 50 C dyz
316 0.265491 38 C dxy 562 0.265531 68 C px
Vector 485 Occ=0.000000D+00 E= 2.065828D+00
MO Center= 2.3D-02, -5.5D-02, 4.0D-02, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 -0.355746 50 C px 327 0.345384 39 C px
384 -0.341733 45 C dyz 514 0.327246 62 C pz
313 -0.318448 38 C py 228 0.300435 27 C py
466 0.288112 56 C dxy 214 -0.269006 26 C pz
429 -0.261005 51 C pz 281 0.259178 33 C dxy
Vector 486 Occ=0.000000D+00 E= 2.076096D+00
MO Center= -1.8D+00, 5.1D+00, -2.2D+00, r^2= 1.9D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.400013 2 C dxx 20 -0.395492 2 C dzz
41 0.357334 5 H s 1 -0.354467 1 H s
17 0.301169 2 C dxz 12 -0.283581 2 C px
730 0.267856 87 C dxx 734 -0.244814 87 C dyz
746 0.234029 90 H s 30 -0.232777 3 C dxx
Vector 487 Occ=0.000000D+00 E= 2.076116D+00
MO Center= 1.8D+00, -4.9D+00, 2.8D+00, r^2= 1.9D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
730 0.407688 87 C dxx 734 -0.371649 87 C dyz
746 0.354844 90 H s 756 -0.353463 92 H s
733 -0.283312 87 C dyy 727 0.275173 87 C px
15 -0.261314 2 C dxx 20 0.257913 2 C dzz
731 -0.241767 87 C dxy 715 -0.238273 86 C dxx
Vector 488 Occ=0.000000D+00 E= 2.115443D+00
MO Center= -4.5D+00, 1.2D+01, -5.9D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.514189 20 C s 126 0.511611 15 C s
14 0.492543 2 C pz 17 0.424415 2 C dxz
36 -0.422540 4 H s 19 0.410927 2 C dyz
18 0.381079 2 C dyy 111 -0.359645 14 C s
112 -0.353804 14 C px 76 0.334471 9 C s
Vector 489 Occ=0.000000D+00 E= 2.115636D+00
MO Center= 4.4D+00, -1.2D+01, 6.2D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
576 0.515189 69 C s 611 -0.512182 74 C s
732 0.480423 87 C dxz 729 -0.476704 87 C pz
734 0.428100 87 C dyz 751 0.422054 91 H s
735 -0.362605 87 C dzz 626 0.360559 75 C s
627 -0.357995 75 C px 661 -0.336454 80 C s
Vector 490 Occ=0.000000D+00 E= 2.121923D+00
MO Center= -1.8D-02, 4.6D-02, -1.8D-02, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.649193 39 C s 361 -0.650690 44 C s
376 0.649970 45 C s 411 -0.645787 50 C s
311 -0.627591 38 C s 426 0.624357 51 C s
276 0.613518 33 C s 461 -0.611683 56 C s
261 -0.564225 32 C s 476 0.562293 57 C s
Vector 491 Occ=0.000000D+00 E= 2.123482D+00
MO Center= -1.2D-02, 4.3D-02, 1.1D-02, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.512660 26 C s 526 -0.512598 63 C s
176 0.498063 21 C s 561 0.496081 68 C s
511 0.486552 62 C s 226 0.481267 27 C s
476 -0.475196 57 C s 261 -0.468084 32 C s
161 -0.407722 20 C s 576 -0.406981 69 C s
Vector 492 Occ=0.000000D+00 E= 2.125177D+00
MO Center= -1.7D-03, 4.0D-02, 6.8D-02, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.329710 39 C s 361 -0.330945 44 C s
376 0.326370 45 C s 411 -0.324700 50 C s
26 -0.269399 3 C s 711 0.268290 86 C s
61 0.238241 8 C s 676 -0.237908 81 C s
76 -0.226828 9 C s 661 0.226756 80 C s
Vector 493 Occ=0.000000D+00 E= 2.127431D+00
MO Center= 3.4D-02, 4.8D-02, 3.6D-01, r^2= 7.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
711 0.286381 86 C s 26 0.281502 3 C s
279 0.211169 33 C pz 676 -0.204478 81 C s
61 -0.199845 8 C s 284 -0.195408 33 C dyz
464 0.196295 56 C pz 429 -0.192915 51 C pz
614 -0.192007 74 C pz 134 0.189548 15 C dyz
Vector 494 Occ=0.000000D+00 E= 2.130502D+00
MO Center= 1.6D+00, -4.1D+00, 1.9D+00, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
712 0.611703 86 C px 677 -0.525258 81 C px
626 -0.483143 75 C s 27 0.356129 3 C px
62 -0.321851 8 C px 661 0.314077 80 C s
741 -0.313255 89 H s 736 0.302830 88 H s
727 -0.297469 87 C px 696 0.284563 84 H s
Vector 495 Occ=0.000000D+00 E= 2.130675D+00
MO Center= -1.2D+00, 3.1D+00, -1.4D+00, r^2= 1.7D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.674979 3 C px 111 0.584734 14 C s
62 -0.555700 8 C px 626 0.509216 75 C s
712 -0.496536 86 C px 29 -0.432392 3 C pz
677 0.386929 81 C px 12 -0.384341 2 C px
46 0.356381 6 H s 51 -0.356148 7 H s
Vector 496 Occ=0.000000D+00 E= 2.131103D+00
MO Center= -3.9D-01, 1.1D+00, -4.1D-01, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.555870 14 C s 626 -0.464664 75 C s
27 0.404320 3 C px 12 -0.371053 2 C px
29 -0.347003 3 C pz 727 -0.310584 87 C px
126 -0.302893 15 C s 712 0.297067 86 C px
51 -0.292271 7 H s 76 -0.290833 9 C s
Vector 497 Occ=0.000000D+00 E= 2.136153D+00
MO Center= 4.0D-03, 1.1D-02, 2.9D-02, r^2= 8.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.389792 14 C s 626 0.387984 75 C s
311 0.324663 38 C s 426 0.318727 51 C s
76 -0.298964 9 C s 326 -0.293876 39 C s
411 -0.292174 50 C s 661 -0.293293 80 C s
526 -0.273592 63 C s 211 -0.268603 26 C s
Vector 498 Occ=0.000000D+00 E= 2.140938D+00
MO Center= -1.0D-02, 1.7D-02, -2.7D-03, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 0.513415 44 C px 377 -0.507028 45 C px
314 -0.463136 38 C pz 464 0.451444 56 C pz
429 -0.429300 51 C pz 329 0.421605 39 C pz
279 0.413253 33 C pz 512 -0.406854 62 C px
227 0.401444 27 C px 479 -0.362150 57 C pz
Vector 499 Occ=0.000000D+00 E= 2.143065D+00
MO Center= 7.1D-03, 3.2D-02, 1.1D-01, r^2= 8.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
476 0.440708 57 C s 261 -0.435329 32 C s
561 0.435655 68 C s 176 -0.432918 21 C s
76 0.412152 9 C s 276 0.409997 33 C s
461 -0.411072 56 C s 661 -0.404901 80 C s
361 0.377237 44 C s 376 -0.376309 45 C s
Vector 500 Occ=0.000000D+00 E= 2.144012D+00
MO Center= -9.8D-03, -1.6D-03, -4.9D-02, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.462287 62 C px 212 -0.452717 26 C px
227 0.454608 27 C px 527 -0.439924 63 C px
164 0.414668 20 C pz 464 -0.385924 56 C pz
579 -0.372923 69 C pz 279 0.346960 33 C pz
179 -0.338854 21 C pz 479 0.330002 57 C pz
Vector 501 Occ=0.000000D+00 E= 2.149383D+00
MO Center= -1.1D-02, 6.2D-02, 9.5D-02, r^2= 7.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 0.463516 44 C px 377 -0.452207 45 C px
164 -0.383523 20 C pz 579 -0.384736 69 C pz
614 0.378982 74 C pz 329 0.355048 39 C pz
327 -0.336697 39 C px 129 0.323751 15 C pz
179 0.322739 21 C pz 412 0.320772 50 C px
Vector 502 Occ=0.000000D+00 E= 2.152101D+00
MO Center= 1.5D-03, -1.8D-02, -5.9D-02, r^2= 8.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.545123 9 C s 661 0.543582 80 C s
161 0.515079 20 C s 576 0.510463 69 C s
226 0.488737 27 C s 511 0.485356 62 C s
326 -0.469542 39 C s 411 -0.467505 50 C s
311 0.386556 38 C s 476 -0.385744 57 C s
Vector 503 Occ=0.000000D+00 E= 2.158577D+00
MO Center= -2.3D-02, 1.3D-01, 1.9D-01, r^2= 8.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.387128 38 C pz 464 0.387092 56 C pz
279 -0.366167 33 C pz 662 -0.363456 80 C px
77 -0.347832 9 C px 429 -0.349214 51 C pz
164 0.346710 20 C pz 629 -0.334839 75 C pz
614 0.331475 74 C pz 579 -0.314253 69 C pz
Vector 504 Occ=0.000000D+00 E= 2.163132D+00
MO Center= 1.4D-02, -2.3D-01, -4.3D-01, r^2= 8.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.591233 26 C s 526 -0.589932 63 C s
361 0.555967 44 C s 376 -0.554815 45 C s
226 -0.545922 27 C s 511 0.547156 62 C s
76 -0.519497 9 C s 661 0.519716 80 C s
276 0.500222 33 C s 461 -0.499704 56 C s
Vector 505 Occ=0.000000D+00 E= 2.171204D+00
MO Center= 2.8D-02, -1.7D-01, -2.3D-01, r^2= 9.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.396294 14 C py 362 0.351120 44 C px
212 0.343555 26 C px 377 -0.344699 45 C px
263 0.340485 32 C py 512 0.341218 62 C px
527 -0.337881 63 C px 227 -0.332778 27 C px
78 -0.328930 9 C py 629 0.329210 75 C pz
Vector 506 Occ=0.000000D+00 E= 2.178870D+00
MO Center= -4.4D-03, -2.2D-02, -1.1D-01, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.563074 39 C s 411 0.563143 50 C s
261 0.552934 32 C s 476 0.552962 57 C s
211 -0.544955 26 C s 526 -0.545799 63 C s
611 -0.502460 74 C s 126 -0.498386 15 C s
276 -0.444480 33 C s 461 -0.444879 56 C s
Vector 507 Occ=0.000000D+00 E= 2.187737D+00
MO Center= -7.0D-04, -1.5D-01, -3.0D-01, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.344766 8 C px 677 0.332460 81 C px
78 -0.322898 9 C py 662 -0.309743 80 C px
113 0.306569 14 C py 161 0.307860 20 C s
576 -0.307641 69 C s 563 -0.303884 68 C py
77 -0.295911 9 C px 678 0.295925 81 C py
Vector 508 Occ=0.000000D+00 E= 2.194935D+00
MO Center= 2.1D-02, 1.0D-02, 1.5D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.283359 33 C pz 477 -0.283687 57 C px
327 -0.277952 39 C px 262 0.276188 32 C px
412 0.271086 50 C px 463 -0.269573 56 C py
129 -0.240283 15 C pz 313 -0.232323 38 C py
429 -0.214345 51 C pz 467 -0.207122 56 C dxz
Vector 509 Occ=0.000000D+00 E= 2.195716D+00
MO Center= -2.5D-02, 4.6D-02, -9.7D-02, r^2= 8.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.591132 21 C s 561 -0.590264 68 C s
311 -0.540324 38 C s 426 0.542053 51 C s
361 0.502795 44 C s 376 -0.498546 45 C s
61 -0.472884 8 C s 676 0.470693 81 C s
111 0.466725 14 C s 626 -0.466706 75 C s
Vector 510 Occ=0.000000D+00 E= 2.201255D+00
MO Center= 2.1D-02, -1.9D-01, -2.7D-01, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.291188 8 C pz 378 -0.289292 45 C py
678 0.274944 81 C py 364 -0.273134 44 C pz
614 -0.267619 74 C pz 129 -0.243826 15 C pz
362 0.236468 44 C px 62 -0.235259 8 C px
377 -0.218931 45 C px 677 0.218764 81 C px
Vector 511 Occ=0.000000D+00 E= 2.201446D+00
MO Center= -2.6D-04, 1.3D-01, 3.0D-01, r^2= 6.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.327713 21 C px 562 0.322860 68 C px
429 -0.294615 51 C pz 627 -0.256962 75 C px
129 0.253225 15 C pz 112 -0.249849 14 C px
613 -0.240060 74 C py 313 0.233734 38 C py
579 -0.225708 69 C pz 477 -0.223779 57 C px
Vector 512 Occ=0.000000D+00 E= 2.211595D+00
MO Center= -6.3D-03, 4.2D-02, 2.2D-02, r^2= 7.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.466412 33 C s 576 0.467124 69 C s
161 0.463734 20 C s 226 0.462532 27 C s
461 -0.464835 56 C s 511 0.464631 62 C s
626 -0.419616 75 C s 111 -0.417211 14 C s
561 -0.389986 68 C s 176 -0.383093 21 C s
Vector 513 Occ=0.000000D+00 E= 2.214389D+00
MO Center= 1.3D-02, -9.6D-02, -1.3D-01, r^2= 8.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
627 0.315724 75 C px 112 0.304695 14 C px
228 -0.247140 27 C py 279 0.247543 33 C pz
514 0.243263 62 C pz 212 0.238336 26 C px
711 0.229598 86 C s 134 0.224866 15 C dyz
614 0.224450 74 C pz 527 0.222874 63 C px
Vector 514 Occ=0.000000D+00 E= 2.215502D+00
MO Center= -3.8D-03, 5.8D-02, 1.3D-01, r^2= 7.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
579 0.341608 69 C pz 177 0.298377 21 C px
562 -0.291827 68 C px 164 0.289714 20 C pz
327 -0.233163 39 C px 412 0.232399 50 C px
569 -0.226682 68 C dyz 512 0.221791 62 C px
167 0.218178 20 C dxz 279 -0.218173 33 C pz
Vector 515 Occ=0.000000D+00 E= 2.221586D+00
MO Center= 6.2D-03, -6.2D-03, 1.4D-02, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 -0.321779 50 C py 426 -0.318059 51 C s
311 0.316401 38 C s 261 -0.314189 32 C s
476 0.314848 57 C s 328 -0.307406 39 C py
263 0.302007 32 C py 361 -0.295146 44 C s
428 -0.296378 51 C py 211 0.291993 26 C s
Vector 516 Occ=0.000000D+00 E= 2.229548D+00
MO Center= -1.8D-04, -4.3D-02, -7.4D-02, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.295607 56 C pz 212 0.264544 26 C px
627 -0.258711 75 C px 362 -0.257021 44 C px
112 0.255310 14 C px 527 -0.254985 63 C px
262 -0.248571 32 C px 477 0.249042 57 C px
284 -0.246228 33 C dyz 314 -0.246398 38 C pz
Vector 517 Occ=0.000000D+00 E= 2.230322D+00
MO Center= 2.1D-03, 3.6D-02, 7.9D-02, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 0.289071 51 C pz 579 -0.272411 69 C pz
164 0.244008 20 C pz 327 -0.237663 39 C px
346 -0.238002 42 H s 441 0.237586 53 H s
412 -0.228327 50 C px 419 -0.229193 50 C dyz
263 0.213043 32 C py 317 -0.213371 38 C dxz
Vector 518 Occ=0.000000D+00 E= 2.252822D+00
MO Center= -7.0D-02, 1.3D-01, -2.1D-01, r^2= 1.5D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
664 -0.375945 80 C pz 29 0.366935 3 C pz
61 0.352074 8 C s 676 0.341421 81 C s
78 -0.338241 9 C py 55 -0.290659 7 H pz
64 0.291299 8 C pz 714 0.277180 86 C pz
95 -0.257207 11 H pz 713 0.245640 86 C py
Vector 519 Occ=0.000000D+00 E= 2.254484D+00
MO Center= 7.4D-02, -2.3D-01, 1.1D-02, r^2= 1.6D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.389421 3 C pz 664 0.385442 80 C pz
676 -0.363717 81 C s 61 0.361309 8 C s
78 -0.347879 9 C py 55 -0.303741 7 H pz
714 -0.300158 86 C pz 713 -0.276619 86 C py
64 0.254097 8 C pz 76 -0.247316 9 C s
Vector 520 Occ=0.000000D+00 E= 2.263357D+00
MO Center= -2.7D-02, 7.2D-02, -4.9D-03, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.300050 32 C px 477 0.293170 57 C px
364 -0.285299 44 C pz 379 0.242676 45 C pz
514 0.234510 62 C pz 229 -0.230839 27 C pz
577 0.230142 69 C px 162 0.225553 20 C px
127 0.219058 15 C px 612 0.210018 74 C px
Vector 521 Occ=0.000000D+00 E= 2.265599D+00
MO Center= -6.8D-04, -2.2D-02, -4.6D-02, r^2= 7.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.269546 14 C s 626 0.264162 75 C s
126 -0.255117 15 C s 611 -0.251961 74 C s
112 0.249586 14 C px 214 -0.250039 26 C pz
627 -0.247456 75 C px 61 -0.239333 8 C s
676 -0.239702 81 C s 514 0.228809 62 C pz
Vector 522 Occ=0.000000D+00 E= 2.269431D+00
MO Center= -1.3D-02, 3.1D-02, 4.8D-04, r^2= 6.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.340306 14 C s 626 -0.336594 75 C s
126 -0.332613 15 C s 611 0.329583 74 C s
179 -0.256347 21 C pz 176 0.239586 21 C s
561 -0.236828 68 C s 112 0.230670 14 C px
613 -0.226197 74 C py 627 0.225754 75 C px
Vector 523 Occ=0.000000D+00 E= 2.271210D+00
MO Center= 5.4D-02, -7.0D-02, 2.1D-01, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.388042 68 C s 176 0.366722 21 C s
476 0.353790 57 C s 261 0.349769 32 C s
279 0.334986 33 C pz 276 -0.326625 33 C s
461 -0.325810 56 C s 579 0.321114 69 C pz
576 -0.285129 69 C s 463 0.275214 56 C py
Vector 524 Occ=0.000000D+00 E= 2.272403D+00
MO Center= 5.6D-02, -9.8D-02, 1.7D-01, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -0.357976 51 C pz 411 -0.345564 50 C s
712 -0.338636 86 C px 27 0.332155 3 C px
326 -0.327103 39 C s 426 0.327247 51 C s
311 0.301701 38 C s 611 0.298759 74 C s
126 0.285796 15 C s 129 -0.269467 15 C pz
Vector 525 Occ=0.000000D+00 E= 2.273036D+00
MO Center= -5.7D-02, 1.3D-01, -1.2D-01, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -0.528775 45 C s 361 0.520842 44 C s
311 -0.479565 38 C s 426 0.457899 51 C s
176 0.450683 21 C s 561 -0.444963 68 C s
226 -0.414591 27 C s 511 0.411269 62 C s
161 -0.383907 20 C s 576 0.383311 69 C s
Vector 526 Occ=0.000000D+00 E= 2.278347D+00
MO Center= -8.3D-04, -4.9D-03, -1.3D-02, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.616671 20 C s 576 0.614360 69 C s
226 0.589408 27 C s 511 0.588499 62 C s
276 -0.577866 33 C s 461 -0.580174 56 C s
211 -0.539443 26 C s 526 -0.541463 63 C s
411 0.456223 50 C s 176 -0.450931 21 C s
Vector 527 Occ=0.000000D+00 E= 2.281763D+00
MO Center= -1.7D-03, 3.1D-02, 6.2D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
711 -0.467363 86 C s 26 0.463391 3 C s
27 -0.446276 3 C px 712 -0.448330 86 C px
679 0.342001 81 C pz 64 -0.327798 8 C pz
211 0.311415 26 C s 214 0.311253 26 C pz
526 -0.309298 63 C s 364 -0.304887 44 C pz
Vector 528 Occ=0.000000D+00 E= 2.289045D+00
MO Center= -8.1D-03, 2.2D-02, 5.8D-02, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
711 0.509261 86 C s 26 0.485778 3 C s
712 0.422363 86 C px 27 -0.419898 3 C px
276 -0.406469 33 C s 461 -0.385028 56 C s
261 0.370701 32 C s 64 -0.346603 8 C pz
262 0.344679 32 C px 679 -0.345770 81 C pz
Vector 529 Occ=0.000000D+00 E= 2.290770D+00
MO Center= -2.3D-02, 1.2D-01, 3.9D-02, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 0.724673 38 C s 426 -0.707520 51 C s
326 -0.634356 39 C s 476 0.629760 57 C s
411 0.623436 50 C s 261 -0.610866 32 C s
161 -0.604807 20 C s 576 0.602557 69 C s
26 0.577629 3 C s 711 -0.550887 86 C s
Vector 530 Occ=0.000000D+00 E= 2.294777D+00
MO Center= 1.2D-03, -3.0D-02, -6.6D-02, r^2= 7.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.585380 44 C s 376 -0.586221 45 C s
111 -0.499888 14 C s 626 0.498881 75 C s
26 0.381957 3 C s 364 0.382711 44 C pz
76 0.374072 9 C s 711 -0.375890 86 C s
661 -0.371953 80 C s 126 0.359560 15 C s
Vector 531 Occ=0.000000D+00 E= 2.299079D+00
MO Center= -4.5D-02, 7.0D-02, -1.3D-01, r^2= 8.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.548893 3 C s 711 0.538749 86 C s
111 -0.465147 14 C s 626 -0.458911 75 C s
226 0.448276 27 C s 126 0.445615 15 C s
611 0.446914 74 C s 511 0.443848 62 C s
112 -0.418307 14 C px 627 0.409480 75 C px
Vector 532 Occ=0.000000D+00 E= 2.303200D+00
MO Center= -2.3D-01, 4.6D-01, -4.1D-01, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.422595 3 C s 711 -0.412030 86 C s
226 0.368093 27 C s 511 -0.369118 62 C s
426 0.366685 51 C s 62 0.361311 8 C px
311 -0.357584 38 C s 526 0.334753 63 C s
211 -0.329660 26 C s 677 0.329198 81 C px
Vector 533 Occ=0.000000D+00 E= 2.304842D+00
MO Center= 2.8D-01, -6.8D-01, 2.5D-01, r^2= 8.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
677 -0.291551 81 C px 62 0.267592 8 C px
614 0.259709 74 C pz 711 0.253684 86 C s
662 0.240627 80 C px 77 -0.219070 9 C px
26 0.214337 3 C s 464 0.206097 56 C pz
100 0.202861 12 H pz 129 0.203446 15 C pz
Vector 534 Occ=0.000000D+00 E= 2.307209D+00
MO Center= -1.3D-01, 3.5D-01, -1.3D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.375812 33 C pz 362 -0.344602 44 C px
377 0.342355 45 C px 111 0.336441 14 C s
464 0.331502 56 C pz 311 0.327588 38 C s
112 0.322558 14 C px 626 0.322561 75 C s
177 -0.317073 21 C px 411 -0.308658 50 C s
Vector 535 Occ=0.000000D+00 E= 2.307248D+00
MO Center= 1.5D-01, -3.6D-01, 1.3D-01, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 0.394536 51 C pz 327 -0.385763 39 C px
412 -0.355664 50 C px 314 -0.351665 38 C pz
361 -0.335030 44 C s 376 0.301989 45 C s
561 -0.298742 68 C s 527 0.285935 63 C px
461 0.283490 56 C s 212 0.281673 26 C px
Vector 536 Occ=0.000000D+00 E= 2.309914D+00
MO Center= -1.4D-02, 7.5D-02, 9.1D-02, r^2= 8.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.615491 14 C s 626 -0.610903 75 C s
611 0.565568 74 C s 126 -0.547986 15 C s
579 0.476834 69 C pz 112 0.453527 14 C px
164 -0.448864 20 C pz 627 0.445333 75 C px
76 -0.438218 9 C s 661 0.429143 80 C s
Vector 537 Occ=0.000000D+00 E= 2.310978D+00
MO Center= 6.1D-02, -2.0D-01, -1.0D-01, r^2= 8.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.385390 68 C s 176 0.367896 21 C s
614 -0.334975 74 C pz 161 -0.332138 20 C s
129 -0.324788 15 C pz 576 -0.325028 69 C s
212 0.300678 26 C px 527 -0.289736 63 C px
261 0.283401 32 C s 227 -0.281069 27 C px
Vector 538 Occ=0.000000D+00 E= 2.313577D+00
MO Center= -3.4D-02, -2.3D-03, -2.4D-01, r^2= 9.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.812614 15 C s 611 0.797486 74 C s
111 -0.658522 14 C s 626 -0.643640 75 C s
161 -0.568617 20 C s 576 -0.552003 69 C s
711 0.495620 86 C s 26 0.491891 3 C s
112 -0.434347 14 C px 627 0.426158 75 C px
Vector 539 Occ=0.000000D+00 E= 2.315246D+00
MO Center= -3.1D-02, 8.4D-02, -3.4D-03, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.805806 21 C s 561 -0.786754 68 C s
211 -0.737463 26 C s 526 0.735549 63 C s
261 -0.730322 32 C s 476 0.728475 57 C s
161 -0.713341 20 C s 576 0.706372 69 C s
511 -0.700074 62 C s 226 0.689730 27 C s
Vector 540 Occ=0.000000D+00 E= 2.316372D+00
MO Center= 8.6D-03, -7.0D-02, -7.5D-02, r^2= 1.5D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.812563 9 C s 661 0.800069 80 C s
26 -0.733829 3 C s 711 -0.722569 86 C s
579 0.487999 69 C pz 713 0.479145 86 C py
29 0.464781 3 C pz 561 0.459267 68 C s
11 0.450396 2 C s 628 0.450487 75 C py
Vector 541 Occ=0.000000D+00 E= 2.316982D+00
MO Center= -7.4D-02, 2.3D-01, -4.6D-02, r^2= 9.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.520926 27 C s 511 -0.486842 62 C s
361 -0.404428 44 C s 376 0.391181 45 C s
327 -0.380287 39 C px 412 -0.376376 50 C px
326 0.339086 39 C s 211 -0.330181 26 C s
526 0.319468 63 C s 411 -0.316024 50 C s
Vector 542 Occ=0.000000D+00 E= 2.317591D+00
MO Center= -5.2D-03, -6.3D-03, -5.2D-02, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.931636 44 C s 376 -0.934787 45 C s
411 0.747776 50 C s 326 -0.743100 39 C s
412 0.694770 50 C px 327 0.690953 39 C px
364 0.677886 44 C pz 276 -0.595695 33 C s
461 0.595053 56 C s 311 0.576998 38 C s
Vector 543 Occ=0.000000D+00 E= 2.318019D+00
MO Center= 3.3D-02, -8.5D-02, 4.0D-02, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.824873 62 C s 226 0.805530 27 C s
261 -0.770802 32 C s 476 -0.772992 57 C s
526 -0.708601 63 C s 211 -0.693996 26 C s
276 0.624762 33 C s 461 0.621084 56 C s
514 0.608134 62 C pz 262 -0.602396 32 C px
Vector 544 Occ=0.000000D+00 E= 2.318861D+00
MO Center= 6.5D-02, -1.9D-01, 8.0D-03, r^2= 1.4D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
661 0.766720 80 C s 711 -0.756344 86 C s
26 0.747254 3 C s 76 -0.747646 9 C s
713 0.514192 86 C py 726 0.485946 87 C s
11 -0.480623 2 C s 29 -0.456595 3 C pz
311 -0.441430 38 C s 628 0.433021 75 C py
Vector 545 Occ=0.000000D+00 E= 2.324988D+00
MO Center= 2.8D-03, 1.6D-02, 4.5D-02, r^2= 9.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
611 -0.334420 74 C s 126 -0.331596 15 C s
661 0.312637 80 C s 76 0.310635 9 C s
211 -0.295776 26 C s 326 0.289970 39 C s
526 -0.290756 63 C s 411 0.275193 50 C s
713 0.275767 86 C py 362 0.253602 44 C px
Vector 546 Occ=0.000000D+00 E= 2.334704D+00
MO Center= -1.2D-04, 1.6D-02, 3.4D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
611 -0.385974 74 C s 126 0.380795 15 C s
713 0.321728 86 C py 311 0.315192 38 C s
426 -0.311396 51 C s 476 0.291684 57 C s
464 -0.288879 56 C pz 261 -0.285406 32 C s
164 0.278537 20 C pz 361 -0.274180 44 C s
Vector 547 Occ=0.000000D+00 E= 2.346328D+00
MO Center= 9.4D-04, 3.2D-03, 1.5D-02, r^2= 8.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
626 0.481745 75 C s 111 0.478700 14 C s
314 0.361678 38 C pz 713 0.334705 86 C py
226 -0.329016 27 C s 263 0.329226 32 C py
511 -0.328908 62 C s 611 -0.326339 74 C s
126 -0.322169 15 C s 211 0.320032 26 C s
Vector 548 Occ=0.000000D+00 E= 2.351532D+00
MO Center= -6.8D-03, 7.2D-03, -2.0D-02, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 -0.576339 45 C px 362 0.571384 44 C px
414 0.544236 50 C pz 329 0.536423 39 C pz
227 0.499717 27 C px 479 -0.499500 57 C pz
512 -0.496467 62 C px 264 -0.482938 32 C pz
527 0.481741 63 C px 212 -0.477122 26 C px
Vector 549 Occ=0.000000D+00 E= 2.358539D+00
MO Center= 9.9D-04, -8.4D-04, 7.4D-03, r^2= 6.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.395933 39 C s 411 -0.395539 50 C s
461 0.386426 56 C s 276 -0.382896 33 C s
478 -0.384207 57 C py 278 -0.382177 33 C py
361 0.380135 44 C s 363 -0.380465 44 C py
376 -0.379968 45 C s 614 -0.379576 74 C pz
Vector 550 Occ=0.000000D+00 E= 2.361400D+00
MO Center= -7.8D-03, 1.5D-04, -4.5D-02, r^2= 7.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.592579 14 C s 626 -0.590469 75 C s
564 -0.545739 68 C pz 527 0.524831 63 C px
212 0.519369 26 C px 526 -0.505265 63 C s
211 0.501898 26 C s 629 0.490104 75 C pz
179 0.476686 21 C pz 164 -0.460799 20 C pz
Vector 551 Occ=0.000000D+00 E= 2.369192D+00
MO Center= -1.4D-02, 4.1D-03, -7.2D-02, r^2= 8.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
629 -0.518564 75 C pz 377 -0.504759 45 C px
111 0.501856 14 C s 362 0.499187 44 C px
626 0.498371 75 C s 414 0.481340 50 C pz
114 -0.478225 14 C pz 176 -0.466385 21 C s
561 -0.468401 68 C s 77 0.443239 9 C px
Vector 552 Occ=0.000000D+00 E= 2.374991D+00
MO Center= -6.0D-02, 6.2D-02, -2.1D-01, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.771100 32 C s 326 -0.767790 39 C s
411 0.767926 50 C s 476 -0.760494 57 C s
226 -0.641668 27 C s 511 0.620008 62 C s
161 0.577419 20 C s 176 -0.573963 21 C s
561 0.563607 68 C s 576 -0.552556 69 C s
Vector 553 Occ=0.000000D+00 E= 2.377293D+00
MO Center= 2.8D-02, 8.2D-03, 2.2D-01, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 -0.833281 56 C s 276 0.826880 33 C s
361 -0.747870 44 C s 376 0.746777 45 C s
426 0.720618 51 C s 311 -0.715691 38 C s
526 0.619049 63 C s 211 -0.611892 26 C s
312 0.458283 38 C px 427 0.449734 51 C px
Vector 554 Occ=0.000000D+00 E= 2.380294D+00
MO Center= 5.3D-02, -8.7D-02, 1.2D-01, r^2= 7.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
576 0.799756 69 C s 161 0.787254 20 C s
511 -0.687107 62 C s 661 -0.676702 80 C s
226 -0.671143 27 C s 76 -0.664158 9 C s
561 -0.518112 68 C s 176 -0.502189 21 C s
611 -0.495991 74 C s 126 -0.492652 15 C s
Vector 555 Occ=0.000000D+00 E= 2.384856D+00
MO Center= -7.7D-04, 5.3D-03, -5.8D-03, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.642524 26 C s 526 0.634215 63 C s
276 -0.542364 33 C s 461 -0.532583 56 C s
126 -0.469649 15 C s 611 -0.465060 74 C s
564 0.435971 68 C pz 527 -0.431184 63 C px
212 0.426392 26 C px 176 -0.381898 21 C s
Vector 556 Occ=0.000000D+00 E= 2.388317D+00
MO Center= -5.8D-05, 1.3D-02, 2.8D-02, r^2= 7.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.646911 9 C s 661 -0.650029 80 C s
326 -0.628028 39 C s 411 0.624111 50 C s
576 0.566068 69 C s 161 -0.561885 20 C s
61 -0.437766 8 C s 676 0.437805 81 C s
611 -0.400973 74 C s 126 0.397461 15 C s
Vector 557 Occ=0.000000D+00 E= 2.395039D+00
MO Center= -5.5D-03, 2.5D-02, 1.8D-02, r^2= 6.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.390274 15 C s 611 -0.387344 74 C s
564 0.375220 68 C pz 361 0.373295 44 C s
376 -0.374601 45 C s 213 -0.368280 26 C py
279 -0.366543 33 C pz 176 0.361956 21 C s
561 -0.360257 68 C s 212 -0.355813 26 C px
Vector 558 Occ=0.000000D+00 E= 2.398957D+00
MO Center= -2.0D-03, 9.0D-03, 9.2D-03, r^2= 7.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.546381 9 C s 661 0.548966 80 C s
61 -0.433802 8 C s 676 -0.433630 81 C s
311 0.413633 38 C s 426 0.415668 51 C s
261 0.405646 32 C s 476 0.404983 57 C s
26 0.372829 3 C s 711 0.372677 86 C s
Vector 559 Occ=0.000000D+00 E= 2.407954D+00
MO Center= -8.3D-03, 4.6D-02, 5.6D-02, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 0.416796 51 C pz 313 0.358837 38 C py
377 -0.341268 45 C px 279 -0.339123 33 C pz
362 0.336974 44 C px 528 0.337720 63 C py
464 -0.326096 56 C pz 213 -0.312826 26 C py
276 -0.308898 33 C s 461 -0.309968 56 C s
Vector 560 Occ=0.000000D+00 E= 2.411093D+00
MO Center= 2.2D-02, -1.0D-01, -1.2D-01, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
661 0.393884 80 C s 76 -0.385502 9 C s
414 -0.382958 50 C pz 264 0.373588 32 C pz
676 -0.359845 81 C s 384 0.356185 45 C dyz
61 0.353929 8 C s 329 0.330689 39 C pz
378 0.323933 45 C py 326 -0.311735 39 C s
Vector 561 Occ=0.000000D+00 E= 2.425628D+00
MO Center= -8.3D-02, 2.1D-01, -1.4D-01, r^2= 1.5D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.456454 3 C px 62 -0.455740 8 C px
714 0.446121 86 C pz 677 -0.437831 81 C px
111 -0.432891 14 C s 712 0.430602 86 C px
626 0.425106 75 C s 76 0.419080 9 C s
661 -0.408662 80 C s 11 0.390311 2 C s
Vector 562 Occ=0.000000D+00 E= 2.426674D+00
MO Center= 8.5D-02, -2.2D-01, 1.1D-01, r^2= 1.4D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
661 0.464799 80 C s 76 0.454388 9 C s
677 0.438630 81 C px 62 -0.435087 8 C px
714 -0.424683 86 C pz 626 -0.415178 75 C s
27 0.403731 3 C px 111 -0.402688 14 C s
712 -0.398376 86 C px 676 -0.381556 81 C s
Vector 563 Occ=0.000000D+00 E= 2.466109D+00
MO Center= -2.5D+00, 6.7D+00, -3.1D+00, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.753924 3 C s 61 -1.335604 8 C s
11 -0.909203 2 C s 711 0.761505 86 C s
676 -0.587251 81 C s 14 -0.522820 2 C pz
78 0.524830 9 C py 76 0.498484 9 C s
19 0.439407 2 C dyz 726 -0.387522 87 C s
Vector 564 Occ=0.000000D+00 E= 2.466252D+00
MO Center= 2.5D+00, -6.5D+00, 3.5D+00, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
711 1.761352 86 C s 676 -1.333649 81 C s
726 -0.921453 87 C s 26 -0.783989 3 C s
728 -0.632955 87 C py 61 0.585909 8 C s
719 -0.573275 86 C dyz 661 0.527530 80 C s
663 -0.437384 80 C py 11 0.417805 2 C s
Vector 565 Occ=0.000000D+00 E= 2.483103D+00
MO Center= -1.1D-02, 5.5D-02, 5.1D-02, r^2= 9.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.788458 26 C s 526 -0.785351 63 C s
176 0.765243 21 C s 561 0.760207 68 C s
11 -0.690227 2 C s 726 -0.690023 87 C s
326 -0.677074 39 C s 411 -0.675002 50 C s
26 0.568288 3 C s 711 0.570591 86 C s
Vector 566 Occ=0.000000D+00 E= 2.486956D+00
MO Center= -3.3D-04, 7.2D-02, 1.7D-01, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.444663 68 C s 176 -0.442173 21 C s
126 0.437384 15 C s 611 -0.439165 74 C s
526 -0.369140 63 C s 211 0.365202 26 C s
411 -0.358424 50 C s 326 0.356026 39 C s
461 0.339234 56 C s 276 -0.337373 33 C s
Vector 567 Occ=0.000000D+00 E= 2.493263D+00
MO Center= 5.3D-04, 8.8D-04, 4.5D-03, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 0.891769 38 C s 426 0.889762 51 C s
276 -0.730072 33 C s 461 -0.728384 56 C s
226 0.583173 27 C s 511 0.583882 62 C s
261 -0.548100 32 C s 476 -0.550635 57 C s
111 0.490252 14 C s 626 0.491088 75 C s
Vector 568 Occ=0.000000D+00 E= 2.498307D+00
MO Center= 1.3D-03, 5.0D-02, 1.3D-01, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.893265 2 C s 726 -0.895332 87 C s
176 -0.838418 21 C s 561 0.836871 68 C s
26 -0.761784 3 C s 711 0.764358 86 C s
28 -0.673641 3 C py 713 -0.565573 86 C py
211 0.533282 26 C s 526 -0.532102 63 C s
Vector 569 Occ=0.000000D+00 E= 2.509427D+00
MO Center= 3.1D-03, -5.2D-02, -9.8D-02, r^2= 8.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.568556 32 C s 476 0.569092 57 C s
311 -0.550179 38 C s 361 0.550354 44 C s
376 0.548378 45 C s 426 -0.550399 51 C s
229 -0.399062 27 C pz 326 -0.389007 39 C s
411 -0.386026 50 C s 226 -0.381577 27 C s
Vector 570 Occ=0.000000D+00 E= 2.516940D+00
MO Center= -2.7D-03, 4.3D-02, 8.2D-02, r^2= 8.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.832631 14 C s 626 -0.833867 75 C s
276 -0.599795 33 C s 461 0.602740 56 C s
76 -0.570750 9 C s 661 0.569442 80 C s
26 0.358657 3 C s 711 -0.358497 86 C s
312 -0.348154 38 C px 427 -0.346977 51 C px
Vector 571 Occ=0.000000D+00 E= 2.521147D+00
MO Center= 1.1D-03, 3.8D-02, 9.8D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.876611 2 C s 726 0.877702 87 C s
161 0.861543 20 C s 576 0.858424 69 C s
326 -0.766692 39 C s 411 -0.760835 50 C s
126 -0.688642 15 C s 611 -0.685875 74 C s
26 -0.674814 3 C s 711 -0.674368 86 C s
Vector 572 Occ=0.000000D+00 E= 2.533408D+00
MO Center= 1.1D-03, -4.3D-02, -9.0D-02, r^2= 8.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.865582 33 C s 461 -0.863225 56 C s
161 0.819232 20 C s 576 -0.820985 69 C s
61 0.797707 8 C s 676 -0.794036 81 C s
226 -0.712481 27 C s 511 0.715964 62 C s
311 -0.656742 38 C s 426 0.658669 51 C s
Vector 573 Occ=0.000000D+00 E= 2.535722D+00
MO Center= -8.6D-04, 1.3D-02, 2.6D-02, r^2= 6.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -1.041477 32 C s 476 -1.046341 57 C s
226 1.012294 27 C s 511 1.014914 62 C s
111 -0.859417 14 C s 626 -0.859826 75 C s
526 -0.790647 63 C s 176 0.785453 21 C s
211 -0.787093 26 C s 561 0.788226 68 C s
Vector 574 Occ=0.000000D+00 E= 2.543036D+00
MO Center= -3.4D-04, 3.4D-02, 8.6D-02, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 1.484877 38 C s 426 -1.484133 51 C s
326 -1.393723 39 C s 411 1.392986 50 C s
261 1.367424 32 C s 476 -1.366115 57 C s
161 1.278775 20 C s 576 -1.279205 69 C s
276 -1.242588 33 C s 461 1.240188 56 C s
Vector 575 Occ=0.000000D+00 E= 2.545965D+00
MO Center= -9.6D-03, 1.7D-02, -3.0D-02, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 1.221745 44 C s 376 -1.221766 45 C s
211 1.072998 26 C s 526 -1.069582 63 C s
326 -0.939146 39 C s 411 0.938529 50 C s
226 -0.788992 27 C s 511 0.785518 62 C s
176 -0.696239 21 C s 261 0.693656 32 C s
Vector 576 Occ=0.000000D+00 E= 2.556583D+00
MO Center= 3.4D-03, -3.6D-02, -6.1D-02, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.479604 15 C s 611 1.479694 74 C s
61 -1.235102 8 C s 676 -1.233239 81 C s
161 -1.145200 20 C s 576 -1.149129 69 C s
226 0.819914 27 C s 511 0.823918 62 C s
311 -0.818606 38 C s 426 -0.818527 51 C s
Vector 577 Occ=0.000000D+00 E= 2.565517D+00
MO Center= 8.5D-03, -1.3D-01, -2.6D-01, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.033404 9 C s 661 1.033859 80 C s
111 -0.934160 14 C s 626 -0.936792 75 C s
11 -0.730015 2 C s 726 -0.726438 87 C s
28 0.603520 3 C py 411 -0.585007 50 C s
326 -0.581115 39 C s 714 0.531071 86 C pz
Vector 578 Occ=0.000000D+00 E= 2.576697D+00
MO Center= 2.3D-03, 1.5D-02, 5.1D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.201060 15 C s 611 -1.201388 74 C s
211 -1.155527 26 C s 526 1.159351 63 C s
61 -1.064643 8 C s 676 1.063474 81 C s
276 0.878485 33 C s 461 -0.878657 56 C s
561 -0.777343 68 C s 176 0.772997 21 C s
Vector 579 Occ=0.000000D+00 E= 2.580496D+00
MO Center= 2.2D-03, -5.6D-02, -1.2D-01, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.357974 9 C s 661 -1.355509 80 C s
111 -1.190522 14 C s 626 1.195627 75 C s
311 0.590748 38 C s 426 -0.593122 51 C s
63 0.550431 8 C py 276 -0.462325 33 C s
461 0.457913 56 C s 11 -0.429570 2 C s
Vector 580 Occ=0.000000D+00 E= 2.587710D+00
MO Center= -1.7D-02, 4.9D-02, -1.5D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -1.190641 21 C s 561 -1.185151 68 C s
111 1.107363 14 C s 626 1.101973 75 C s
211 0.970993 26 C s 526 0.968119 63 C s
76 -0.893544 9 C s 661 -0.883864 80 C s
361 0.634352 44 C s 376 0.635640 45 C s
Vector 581 Occ=0.000000D+00 E= 2.600537D+00
MO Center= -2.7D-02, 5.7D-02, -4.8D-02, r^2= 6.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.639088 15 C s 611 -0.630536 74 C s
226 0.581621 27 C s 511 -0.579654 62 C s
161 -0.516464 20 C s 576 0.515294 69 C s
261 -0.451042 32 C s 476 0.450046 57 C s
176 -0.384633 21 C s 561 0.377085 68 C s
Vector 582 Occ=0.000000D+00 E= 2.600756D+00
MO Center= 3.0D-02, -7.8D-02, 2.9D-02, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
476 0.622013 57 C s 261 0.611523 32 C s
361 0.587055 44 C s 376 0.582682 45 C s
326 -0.559621 39 C s 411 -0.556450 50 C s
426 -0.552128 51 C s 311 -0.543355 38 C s
511 -0.530963 62 C s 226 -0.518672 27 C s
Vector 583 Occ=0.000000D+00 E= 2.603151D+00
MO Center= -4.5D-03, 1.3D-02, 3.0D-03, r^2= 8.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 0.858800 56 C s 276 0.853378 33 C s
126 0.692546 15 C s 611 0.684400 74 C s
176 0.608862 21 C s 561 0.608122 68 C s
261 -0.536288 32 C s 476 -0.532637 57 C s
478 -0.514913 57 C py 628 -0.472495 75 C py
Vector 584 Occ=0.000000D+00 E= 2.613351D+00
MO Center= -3.2D-02, 4.1D-02, -1.2D-01, r^2= 7.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 1.284836 39 C s 411 -1.276887 50 C s
61 1.047703 8 C s 676 -1.029698 81 C s
361 -0.987810 44 C s 376 0.988907 45 C s
311 -0.948147 38 C s 426 0.935553 51 C s
76 -0.869831 9 C s 261 -0.850992 32 C s
Vector 585 Occ=0.000000D+00 E= 2.616132D+00
MO Center= 1.2D-03, -3.4D-02, -7.0D-02, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -0.726879 9 C s 661 -0.723536 80 C s
61 0.693963 8 C s 676 0.696036 81 C s
161 0.631331 20 C s 576 0.625757 69 C s
111 0.592242 14 C s 626 0.582957 75 C s
526 0.578482 63 C s 211 0.575153 26 C s
Vector 586 Occ=0.000000D+00 E= 2.617380D+00
MO Center= 2.3D-02, -1.2D-01, -1.3D-01, r^2= 7.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 1.423074 32 C s 476 1.425334 57 C s
461 -1.250479 56 C s 276 -1.238192 33 C s
676 -1.198858 81 C s 226 -1.192732 27 C s
61 -1.186761 8 C s 511 -1.183606 62 C s
661 1.051461 80 C s 76 1.037217 9 C s
Vector 587 Occ=0.000000D+00 E= 2.618464D+00
MO Center= 6.2D-03, -3.7D-02, -4.7D-02, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 -1.424185 68 C s 176 1.407508 21 C s
361 1.261843 44 C s 376 -1.257278 45 C s
576 0.943237 69 C s 161 -0.932083 20 C s
111 -0.926415 14 C s 626 0.926580 75 C s
363 -0.787533 44 C py 578 0.708099 69 C py
Vector 588 Occ=0.000000D+00 E= 2.626183D+00
MO Center= 2.8D-02, -2.0D-01, -2.8D-01, r^2= 9.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
661 -1.211939 80 C s 76 1.198093 9 C s
676 1.019561 81 C s 61 -1.009088 8 C s
361 -0.963783 44 C s 376 0.965005 45 C s
226 -0.890431 27 C s 511 0.891832 62 C s
211 0.853557 26 C s 326 0.853390 39 C s
Vector 589 Occ=0.000000D+00 E= 2.633010D+00
MO Center= -2.9D-03, -2.9D-02, -9.4D-02, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 -1.158236 38 C s 426 -1.153125 51 C s
76 1.075734 9 C s 126 -1.080014 15 C s
611 -1.079645 74 C s 661 1.074395 80 C s
326 0.978490 39 C s 411 0.974414 50 C s
628 0.749225 75 C py 111 0.729167 14 C s
Vector 590 Occ=0.000000D+00 E= 2.636831D+00
MO Center= -1.5D-03, 9.4D-02, 2.0D-01, r^2= 7.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.301026 20 C s 576 1.297453 69 C s
276 1.222377 33 C s 461 1.218594 56 C s
176 -1.208434 21 C s 561 -1.208272 68 C s
261 -0.856048 32 C s 476 -0.849075 57 C s
178 -0.804514 21 C py 563 0.787117 68 C py
Vector 591 Occ=0.000000D+00 E= 2.640614D+00
MO Center= -5.9D-04, -8.7D-02, -2.0D-01, r^2= 7.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.196581 27 C s 511 1.187776 62 C s
211 1.109650 26 C s 526 -1.107437 63 C s
126 1.028509 15 C s 611 -1.025830 74 C s
111 -1.000045 14 C s 626 1.002056 75 C s
628 0.710254 75 C py 128 0.635587 15 C py
Vector 592 Occ=0.000000D+00 E= 2.646899D+00
MO Center= 6.4D-03, -3.2D-02, -3.7D-02, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 1.268344 44 C s 376 -1.271918 45 C s
261 -1.090050 32 C s 476 1.094499 57 C s
276 1.030182 33 C s 461 -1.032149 56 C s
161 0.760311 20 C s 576 -0.758070 69 C s
363 -0.726460 44 C py 478 0.655996 57 C py
Vector 593 Occ=0.000000D+00 E= 2.647270D+00
MO Center= 1.7D-03, -3.1D-02, -7.2D-02, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.079328 26 C s 526 1.077979 63 C s
311 -1.063899 38 C s 426 -1.058045 51 C s
326 0.998634 39 C s 411 0.992684 50 C s
226 -0.937659 27 C s 511 -0.931326 62 C s
626 -0.711565 75 C s 111 -0.704895 14 C s
Vector 594 Occ=0.000000D+00 E= 2.656988D+00
MO Center= -1.4D-02, 7.0D-02, 5.8D-02, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.652747 14 C s 626 0.642840 75 C s
261 0.639430 32 C s 476 0.633650 57 C s
326 0.606076 39 C s 411 0.597473 50 C s
526 -0.439587 63 C s 211 -0.435950 26 C s
126 -0.399917 15 C s 176 0.392181 21 C s
Vector 595 Occ=0.000000D+00 E= 2.657373D+00
MO Center= 1.8D-02, -1.2D-03, 1.3D-01, r^2= 6.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 -0.995920 68 C s 176 0.989745 21 C s
626 -0.975723 75 C s 111 0.969835 14 C s
611 0.908704 74 C s 126 -0.902045 15 C s
426 0.898671 51 C s 311 -0.893631 38 C s
361 0.893868 44 C s 376 -0.888806 45 C s
Vector 596 Occ=0.000000D+00 E= 2.677068D+00
MO Center= 2.9D-04, 9.8D-03, 2.6D-02, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.083337 20 C s 576 1.081546 69 C s
226 1.072346 27 C s 511 1.073908 62 C s
176 -0.986795 21 C s 211 -0.990542 26 C s
276 -0.989822 33 C s 461 -0.989296 56 C s
526 -0.988855 63 C s 561 -0.989347 68 C s
Vector 597 Occ=0.000000D+00 E= 2.682412D+00
MO Center= 7.3D-05, 8.1D-03, 1.8D-02, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.599883 9 C s 661 -0.598794 80 C s
576 0.581639 69 C s 161 -0.577606 20 C s
311 -0.524182 38 C s 426 0.525920 51 C s
213 0.446243 26 C py 628 -0.444052 75 C py
529 -0.424870 63 C pz 363 0.413409 44 C py
Vector 598 Occ=0.000000D+00 E= 2.695271D+00
MO Center= 3.4D-04, -1.2D-03, 2.7D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -1.138254 44 C s 376 1.137089 45 C s
311 1.116118 38 C s 426 -1.115363 51 C s
326 -1.088886 39 C s 411 1.090406 50 C s
261 -1.067030 32 C s 476 1.065921 57 C s
211 0.976567 26 C s 526 -0.976524 63 C s
Vector 599 Occ=0.000000D+00 E= 2.714125D+00
MO Center= -7.0D-04, 2.6D-02, 5.5D-02, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.696113 8 C py 76 0.587202 9 C s
661 0.587050 80 C s 679 0.580356 81 C pz
328 -0.556363 39 C py 276 0.508180 33 C s
461 0.507378 56 C s 413 0.490722 50 C py
513 -0.491258 62 C py 13 0.482810 2 C py
Vector 600 Occ=0.000000D+00 E= 2.730201D+00
MO Center= -1.8D-02, 1.3D-01, 1.6D-01, r^2= 2.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.577180 8 C py 678 0.487823 81 C py
731 0.419724 87 C dxy 19 -0.406236 2 C dyz
13 0.392914 2 C py 679 -0.353276 81 C pz
16 -0.349023 2 C dxy 4 -0.344260 1 H py
729 -0.334559 87 C pz 478 0.330735 57 C py
Vector 601 Occ=0.000000D+00 E= 2.737403D+00
MO Center= 5.0D-03, 5.8D-02, 1.8D-01, r^2= 1.8D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.532853 2 C s 726 0.531021 87 C s
628 -0.476190 75 C py 28 -0.459272 3 C py
731 -0.440530 87 C dxy 113 0.433077 14 C py
713 0.417849 86 C py 176 0.405923 21 C s
561 0.405472 68 C s 328 0.373307 39 C py
Vector 602 Occ=0.000000D+00 E= 2.754288D+00
MO Center= 5.1D-03, -3.3D-03, 3.8D-02, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.348499 45 C py 328 0.327442 39 C py
463 -0.296070 56 C py 528 0.277756 63 C py
128 0.272971 15 C py 313 -0.267395 38 C py
613 -0.261178 74 C py 413 -0.259313 50 C py
363 -0.256510 44 C py 228 0.250067 27 C py
Vector 603 Occ=0.000000D+00 E= 2.756810D+00
MO Center= -1.1D-02, 1.7D-03, -6.0D-02, r^2= 9.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
663 0.659308 80 C py 78 0.613658 9 C py
363 -0.567719 44 C py 578 -0.566579 69 C py
163 -0.519656 20 C py 28 0.483684 3 C py
379 0.452123 45 C pz 713 0.431331 86 C py
129 -0.423666 15 C pz 577 0.413423 69 C px
Vector 604 Occ=0.000000D+00 E= 2.758144D+00
MO Center= -3.2D-02, 6.5D-02, -8.6D-02, r^2= 1.6D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.612892 8 C py 31 -0.476849 3 C dxy
34 -0.465583 3 C dyz 679 -0.452250 81 C pz
11 -0.420580 2 C s 726 0.421344 87 C s
478 0.417065 57 C py 678 0.410724 81 C py
663 0.397762 80 C py 734 -0.393447 87 C dyz
Vector 605 Occ=0.000000D+00 E= 2.760305D+00
MO Center= 2.8D-02, -1.2D-01, -7.5D-02, r^2= 1.5D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.433310 8 C py 34 -0.376610 3 C dyz
31 -0.371835 3 C dxy 678 -0.368630 81 C py
28 -0.343032 3 C py 734 0.331007 87 C dyz
717 0.317956 86 C dxz 713 0.288958 86 C py
54 0.287415 7 H py 94 -0.288602 11 H py
Vector 606 Occ=0.000000D+00 E= 2.768299D+00
MO Center= 9.6D-03, -5.1D-02, -2.0D-02, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.674059 21 C py 478 -0.649735 57 C py
563 0.581526 68 C py 263 -0.576066 32 C py
528 -0.549688 63 C py 164 -0.410637 20 C pz
564 -0.411827 68 C pz 214 0.405853 26 C pz
228 0.402661 27 C py 264 0.387319 32 C pz
Vector 607 Occ=0.000000D+00 E= 2.772224D+00
MO Center= -1.0D-02, 7.6D-02, 7.9D-02, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.380875 26 C dyz 478 -0.379017 57 C py
178 0.369885 21 C py 519 -0.362200 62 C dyz
578 -0.320611 69 C py 284 0.318755 33 C dyz
613 0.307049 74 C py 263 0.297491 32 C py
278 0.294144 33 C py 481 -0.285242 57 C dxy
Vector 608 Occ=0.000000D+00 E= 2.773304D+00
MO Center= -8.1D-02, 1.8D-01, -2.5D-02, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -0.425959 44 C dyz 328 -0.394732 39 C py
314 0.390287 38 C pz 434 -0.326674 51 C dyz
379 -0.316638 45 C pz 428 -0.316682 51 C py
363 0.310195 44 C py 414 0.292012 50 C pz
279 -0.275342 33 C pz 413 -0.275825 50 C py
Vector 609 Occ=0.000000D+00 E= 2.773744D+00
MO Center= 9.1D-02, -3.1D-01, -1.8D-01, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
663 0.706060 80 C py 213 0.697199 26 C py
529 0.570106 63 C pz 79 0.539661 9 C pz
513 -0.483663 62 C py 229 -0.455843 27 C pz
613 0.437097 74 C py 528 -0.430408 63 C py
78 -0.421898 9 C py 129 0.418302 15 C pz
Vector 610 Occ=0.000000D+00 E= 2.776192D+00
MO Center= -3.0D-03, -1.8D-03, -1.0D-02, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 0.403211 57 C py 263 0.351598 32 C py
513 -0.346809 62 C py 519 0.334686 62 C dyz
278 0.313992 33 C py 219 0.311979 26 C dyz
328 -0.312811 39 C py 178 0.309694 21 C py
229 0.306936 27 C pz 213 -0.294532 26 C py
Vector 611 Occ=0.000000D+00 E= 2.780548D+00
MO Center= -2.1D-02, 1.5D-01, 2.3D-01, r^2= 8.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -0.337840 20 C py 177 -0.326362 21 C px
562 0.321150 68 C px 113 0.315753 14 C py
331 -0.313340 39 C dxy 678 -0.311446 81 C py
128 0.308551 15 C py 513 0.306777 62 C py
112 0.297426 14 C px 627 -0.298318 75 C px
Vector 612 Occ=0.000000D+00 E= 2.786389D+00
MO Center= -3.1D-02, 1.9D-02, -2.1D-01, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 0.716074 44 C py 379 -0.651080 45 C pz
313 0.565396 38 C py 429 -0.509443 51 C pz
412 0.480305 50 C px 327 0.473843 39 C px
513 -0.464545 62 C py 463 -0.442565 56 C py
213 -0.412619 26 C py 229 0.399623 27 C pz
Vector 613 Occ=0.000000D+00 E= 2.787753D+00
MO Center= 5.3D-02, -8.4D-02, 1.7D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.910516 39 C py 413 -0.756621 50 C py
178 -0.693361 21 C py 478 -0.667185 57 C py
314 -0.654059 38 C pz 428 -0.643974 51 C py
464 0.603954 56 C pz 563 0.605035 68 C py
228 -0.564393 27 C py 414 0.567066 50 C pz
Vector 614 Occ=0.000000D+00 E= 2.791494D+00
MO Center= 5.0D-03, -3.7D-02, -5.0D-02, r^2= 7.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.513133 62 C py 229 -0.465861 27 C pz
463 0.444002 56 C py 177 0.436484 21 C px
562 0.429331 68 C px 279 -0.424529 33 C pz
529 -0.406522 63 C pz 579 -0.404738 69 C pz
163 0.391341 20 C py 213 0.386467 26 C py
Vector 615 Occ=0.000000D+00 E= 2.801192D+00
MO Center= 3.1D-03, -2.9D-02, -5.6D-02, r^2= 8.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
579 0.393353 69 C pz 678 0.376043 81 C py
69 -0.360303 8 C dyz 519 0.332179 62 C dyz
669 0.330815 80 C dyz 11 0.327558 2 C s
628 0.327492 75 C py 726 0.327916 87 C s
163 0.324309 20 C py 477 -0.311847 57 C px
Vector 616 Occ=0.000000D+00 E= 2.812460D+00
MO Center= 8.8D-04, -1.9D-02, -4.4D-02, r^2= 7.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.413512 44 C dyz 669 -0.387376 80 C dyz
678 -0.383986 81 C py 69 -0.372715 8 C dyz
76 -0.355883 9 C s 661 0.353973 80 C s
11 0.338004 2 C s 181 -0.336988 21 C dxy
726 -0.338313 87 C s 481 0.330811 57 C dxy
Vector 617 Occ=0.000000D+00 E= 2.824766D+00
MO Center= -5.8D-02, 1.4D-01, -1.0D-01, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.573837 9 C s 661 0.566733 80 C s
61 -0.430460 8 C s 676 -0.427564 81 C s
161 0.421039 20 C s 226 -0.419246 27 C s
576 0.419176 69 C s 511 -0.413631 62 C s
678 -0.391055 81 C py 311 -0.389055 38 C s
Vector 618 Occ=0.000000D+00 E= 2.828476D+00
MO Center= 3.4D-02, -8.0D-02, 6.1D-02, r^2= 1.4D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.365367 3 C dxz 716 0.365711 86 C dxy
661 -0.305753 80 C s 667 0.300096 80 C dxz
76 0.289635 9 C s 77 -0.288599 9 C px
632 -0.289889 75 C dxz 662 -0.289077 80 C px
162 -0.285101 20 C px 577 -0.283436 69 C px
Vector 619 Occ=0.000000D+00 E= 2.830644D+00
MO Center= 2.5D-02, -6.8D-02, 2.6D-02, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 0.541455 50 C s 326 0.537552 39 C s
561 -0.428960 68 C s 176 -0.421249 21 C s
261 -0.420341 32 C s 476 -0.420009 57 C s
726 -0.391325 87 C s 11 -0.386888 2 C s
61 -0.371303 8 C s 676 -0.371498 81 C s
Vector 620 Occ=0.000000D+00 E= 2.835599D+00
MO Center= -2.3D-01, 6.6D-01, -2.0D-01, r^2= 1.4D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.403156 8 C dxy 628 -0.395409 75 C py
682 -0.388999 81 C dxz 126 0.375735 15 C s
34 -0.364189 3 C dyz 611 0.350970 74 C s
11 -0.348503 2 C s 726 -0.342101 87 C s
16 -0.306072 2 C dxy 114 -0.303228 14 C pz
Vector 621 Occ=0.000000D+00 E= 2.836186D+00
MO Center= 2.4D-01, -5.4D-01, 5.4D-01, r^2= 1.9D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
732 0.442761 87 C dxz 66 -0.383166 8 C dxy
628 -0.364147 75 C py 16 0.352717 2 C dxy
113 -0.345305 14 C py 34 0.334044 3 C dyz
682 -0.335646 81 C dxz 611 0.332740 74 C s
126 -0.305303 15 C s 19 -0.297665 2 C dyz
Vector 622 Occ=0.000000D+00 E= 2.837173D+00
MO Center= -1.8D-02, 1.1D-01, 1.4D-01, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
732 0.353247 87 C dxz 32 0.335328 3 C dxz
717 -0.308768 86 C dxz 17 -0.304609 2 C dxz
414 -0.259360 50 C pz 416 0.253527 50 C dxy
311 0.244363 38 C s 69 -0.241262 8 C dyz
426 0.242025 51 C s 113 0.235562 14 C py
Vector 623 Occ=0.000000D+00 E= 2.842953D+00
MO Center= -5.3D-04, 1.2D-02, 3.0D-02, r^2= 7.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.396462 15 C s 611 -0.394918 74 C s
211 0.327370 26 C s 526 -0.328227 63 C s
264 0.319219 32 C pz 266 -0.318826 32 C dxy
63 0.311289 8 C py 361 -0.298060 44 C s
376 0.298177 45 C s 17 -0.289430 2 C dxz
Vector 624 Occ=0.000000D+00 E= 2.852583D+00
MO Center= -3.9D-03, -1.0D-01, -2.5D-01, r^2= 6.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.644254 27 C s 61 0.639427 8 C s
211 -0.641286 26 C s 511 -0.641950 62 C s
526 0.640572 63 C s 676 -0.637498 81 C s
361 0.592020 44 C s 376 -0.592921 45 C s
378 -0.562080 45 C py 126 -0.509327 15 C s
Vector 625 Occ=0.000000D+00 E= 2.853260D+00
MO Center= 8.7D-03, -1.7D-02, 3.1D-02, r^2= 8.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
611 -0.309038 74 C s 126 -0.306048 15 C s
566 0.300502 68 C dxy 411 0.296439 50 C s
217 0.294833 26 C dxz 326 0.295750 39 C s
17 0.281698 2 C dxz 578 0.272894 69 C py
332 -0.270092 39 C dxz 478 -0.268848 57 C py
Vector 626 Occ=0.000000D+00 E= 2.861928D+00
MO Center= -5.1D-02, 7.2D-02, -1.3D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -0.371779 32 C dxz 276 0.369110 33 C s
461 0.360791 56 C s 76 -0.347731 9 C s
226 0.348128 27 C s 511 0.342344 62 C s
61 0.338020 8 C s 661 -0.339617 80 C s
126 -0.335915 15 C s 476 -0.336539 57 C s
Vector 627 Occ=0.000000D+00 E= 2.862839D+00
MO Center= 2.1D-02, 1.3D-02, 1.3D-01, r^2= 8.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
611 -0.348890 74 C s 126 0.332602 15 C s
678 0.282175 81 C py 576 0.266923 69 C s
161 -0.262163 20 C s 263 -0.261242 32 C py
479 0.248880 57 C pz 284 0.247278 33 C dyz
417 0.241169 50 C dxz 17 -0.235914 2 C dxz
Vector 628 Occ=0.000000D+00 E= 2.867111D+00
MO Center= -1.1D-01, 3.3D-01, -1.2D-02, r^2= 8.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.336847 9 C s 113 0.326191 14 C py
661 -0.313437 80 C s 117 -0.281475 14 C dxz
167 0.273745 20 C dxz 276 -0.273248 33 C s
11 -0.268684 2 C s 461 0.267461 56 C s
528 -0.267686 63 C py 726 0.267911 87 C s
Vector 629 Occ=0.000000D+00 E= 2.867458D+00
MO Center= 1.1D-01, -2.9D-01, 8.8D-02, r^2= 8.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
617 0.335643 74 C dxz 567 -0.303721 68 C dxz
132 -0.294235 15 C dxz 582 0.293428 69 C dxz
611 -0.282665 74 C s 167 -0.279863 20 C dxz
216 0.273290 26 C dxy 661 -0.267686 80 C s
117 0.264586 14 C dxz 678 0.265263 81 C py
Vector 630 Occ=0.000000D+00 E= 2.870719D+00
MO Center= 1.1D-02, -3.1D-02, 7.5D-03, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 0.321622 50 C dxz 331 0.309606 39 C dxy
467 -0.276453 56 C dxz 617 -0.265363 74 C dxz
267 0.261835 32 C dxz 317 -0.255375 38 C dxz
366 0.249811 44 C dxy 167 -0.246806 20 C dxz
282 -0.246228 33 C dxz 432 -0.242482 51 C dxz
Vector 631 Occ=0.000000D+00 E= 2.875161D+00
MO Center= 7.9D-03, -3.0D-02, -3.2D-02, r^2= 9.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
517 0.328137 62 C dxz 116 0.303622 14 C dxy
632 -0.295242 75 C dxz 17 -0.284038 2 C dxz
232 -0.273438 27 C dxz 79 -0.270187 9 C pz
11 0.268056 2 C s 726 0.269251 87 C s
713 0.266211 86 C py 532 -0.260703 63 C dxz
Vector 632 Occ=0.000000D+00 E= 2.875559D+00
MO Center= -4.7D-03, 7.9D-03, -1.4D-02, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 0.380473 45 C dxz 367 -0.297914 44 C dxz
266 -0.294666 32 C dxy 463 0.277697 56 C py
467 -0.278295 56 C dxz 128 0.264739 15 C py
82 -0.262929 9 C dxz 184 -0.257769 21 C dyz
378 0.257716 45 C py 666 0.254847 80 C dxy
Vector 633 Occ=0.000000D+00 E= 2.876117D+00
MO Center= -3.8D-03, 5.6D-02, 9.9D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.470481 8 C s 676 -0.469127 81 C s
211 -0.420531 26 C s 526 0.418436 63 C s
232 0.392922 27 C dxz 228 0.388019 27 C py
361 0.368930 44 C s 376 -0.368636 45 C s
276 0.357829 33 C s 426 -0.355534 51 C s
Vector 634 Occ=0.000000D+00 E= 2.879892D+00
MO Center= 4.2D-03, 3.2D-02, 9.6D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.466678 2 C s 726 -0.465051 87 C s
28 -0.384751 3 C py 713 -0.377042 86 C py
82 -0.342005 9 C dxz 361 0.341638 44 C s
376 -0.340319 45 C s 532 0.339008 63 C dxz
363 -0.328051 44 C py 263 0.326112 32 C py
Vector 635 Occ=0.000000D+00 E= 2.895873D+00
MO Center= -5.7D-04, -3.0D-02, -8.0D-02, r^2= 8.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.876987 8 C s 676 0.876720 81 C s
126 -0.857587 15 C s 611 -0.856645 74 C s
261 -0.836905 32 C s 476 -0.837736 57 C s
111 0.815002 14 C s 626 0.812981 75 C s
276 0.802568 33 C s 461 0.804813 56 C s
Vector 636 Occ=0.000000D+00 E= 2.905765D+00
MO Center= -1.1D+00, 2.7D+00, -1.4D+00, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.535696 9 C dxy 111 -0.524138 14 C s
626 0.479345 75 C s 16 -0.400218 2 C dxy
361 0.391725 44 C s 376 -0.370471 45 C s
19 0.330238 2 C dyz 31 -0.317407 3 C dxy
99 -0.299869 12 H py 611 -0.299083 74 C s
Vector 637 Occ=0.000000D+00 E= 2.906091D+00
MO Center= 1.1D+00, -2.7D+00, 1.3D+00, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
666 -0.507406 80 C dxy 476 0.463315 57 C s
634 0.442274 75 C dyz 261 0.413639 32 C s
461 -0.413935 56 C s 511 -0.364989 62 C s
731 0.358387 87 C dxy 561 0.354544 68 C s
176 0.336615 21 C s 81 -0.333175 9 C dxy
Vector 638 Occ=0.000000D+00 E= 2.913010D+00
MO Center= 1.9D-02, -6.4D-02, -1.6D-02, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 0.559847 38 C s 426 -0.560555 51 C s
511 -0.532268 62 C s 226 0.525712 27 C s
526 0.510949 63 C s 676 0.509955 81 C s
61 -0.506647 8 C s 211 -0.506292 26 C s
176 0.403418 21 C s 561 -0.402177 68 C s
Vector 639 Occ=0.000000D+00 E= 2.915488D+00
MO Center= -1.3D-02, 5.3D-02, 1.8D-02, r^2= 7.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.822855 44 C s 376 -0.823273 45 C s
176 0.786446 21 C s 561 -0.780314 68 C s
126 0.695099 15 C s 611 -0.692560 74 C s
161 -0.675155 20 C s 576 0.661505 69 C s
111 -0.634627 14 C s 626 0.627157 75 C s
Vector 640 Occ=0.000000D+00 E= 2.916004D+00
MO Center= -1.9D-02, -2.1D-02, -1.5D-01, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 0.510618 62 C dxy 484 -0.455380 57 C dyz
326 -0.451198 39 C s 411 -0.440598 50 C s
576 0.409849 69 C s 161 0.403481 20 C s
232 -0.381330 27 C dxz 311 0.358708 38 C s
231 0.354391 27 C dxy 426 0.348786 51 C s
Vector 641 Occ=0.000000D+00 E= 2.916517D+00
MO Center= 3.4D-02, -1.2D-01, -3.2D-02, r^2= 7.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.505379 44 C dxy 381 0.448386 45 C dxy
334 -0.349374 39 C dyz 311 0.317414 38 C s
216 -0.298160 26 C dxy 426 0.298851 51 C s
326 -0.294220 39 C s 382 -0.290530 45 C dxz
582 0.284873 69 C dxz 184 0.281702 21 C dyz
Vector 642 Occ=0.000000D+00 E= 2.919565D+00
MO Center= -7.2D-03, 1.5D-02, -2.7D-02, r^2= 7.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -0.428726 44 C s 376 0.427981 45 C s
516 -0.427963 62 C dxy 216 0.396266 26 C dxy
231 0.340315 27 C dxy 484 0.330545 57 C dyz
282 -0.292624 33 C dxz 532 0.292242 63 C dxz
363 0.284006 44 C py 481 -0.273738 57 C dxy
Vector 643 Occ=0.000000D+00 E= 2.920853D+00
MO Center= -1.1D-02, 6.6D-02, 8.4D-02, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.474516 44 C dxy 276 0.403707 33 C s
461 0.403444 56 C s 382 -0.383385 45 C dxz
261 -0.378804 32 C s 476 -0.377307 57 C s
211 0.362452 26 C s 526 0.359160 63 C s
334 -0.347885 39 C dyz 226 -0.339761 27 C s
Vector 644 Occ=0.000000D+00 E= 2.924272D+00
MO Center= -1.9D-01, 5.9D-01, -3.4D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 -0.466258 39 C s 411 0.454397 50 C s
311 0.433384 38 C s 426 -0.432027 51 C s
126 0.371969 15 C s 113 0.369243 14 C py
161 0.361948 20 C s 611 -0.361330 74 C s
484 0.357751 57 C dyz 16 0.352006 2 C dxy
Vector 645 Occ=0.000000D+00 E= 2.924367D+00
MO Center= 1.7D-01, -4.0D-01, 3.1D-01, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.487252 68 C s 176 0.477964 21 C s
732 0.451777 87 C dxz 576 -0.423266 69 C s
161 -0.394484 20 C s 16 -0.385824 2 C dxy
666 -0.372680 80 C dxy 34 0.337488 3 C dyz
66 -0.329563 8 C dxy 634 0.330948 75 C dyz
Vector 646 Occ=0.000000D+00 E= 2.926057D+00
MO Center= -2.8D-01, 7.2D-01, -2.9D-01, r^2= 9.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.562084 15 C s 611 0.539875 74 C s
111 -0.491395 14 C s 226 0.483808 27 C s
511 0.483845 62 C s 626 -0.467008 75 C s
276 0.461196 33 C s 461 0.439941 56 C s
561 0.426227 68 C s 211 -0.412355 26 C s
Vector 647 Occ=0.000000D+00 E= 2.926324D+00
MO Center= 2.8D-01, -7.6D-01, 2.3D-01, r^2= 1.4D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
681 0.469221 81 C dxy 66 -0.406483 8 C dxy
81 -0.406486 9 C dxy 34 0.322505 3 C dyz
16 -0.315175 2 C dxy 667 -0.309733 80 C dxz
732 -0.304620 87 C dxz 666 0.298281 80 C dxy
361 0.287089 44 C s 376 -0.268473 45 C s
Vector 648 Occ=0.000000D+00 E= 2.929320D+00
MO Center= 2.8D-02, -8.2D-02, 2.1D-02, r^2= 8.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 0.354709 45 C dxy 632 -0.331662 75 C dxz
117 0.275294 14 C dxz 163 -0.273320 20 C py
367 -0.269945 44 C dxz 681 0.264840 81 C dxy
112 0.230936 14 C px 78 0.229390 9 C py
627 -0.229722 75 C px 667 -0.227130 80 C dxz
Vector 649 Occ=0.000000D+00 E= 2.934448D+00
MO Center= 1.4D-02, -2.9D-04, 1.1D-01, r^2= 9.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.334915 8 C s 32 0.332629 3 C dxz
231 -0.333943 27 C dxy 676 -0.333560 81 C s
17 0.328967 2 C dxz 716 0.321804 86 C dxy
731 0.291843 87 C dxy 613 -0.286297 74 C py
663 -0.280187 80 C py 516 0.273982 62 C dxy
Vector 650 Occ=0.000000D+00 E= 2.937649D+00
MO Center= -4.8D-02, 1.6D-01, 3.5D-02, r^2= 1.4D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.431294 3 C dxz 17 0.424769 2 C dxz
716 -0.345431 86 C dxy 731 -0.310184 87 C dxy
732 -0.304140 87 C dxz 682 -0.295308 81 C dxz
631 -0.278746 75 C dxy 117 0.271266 14 C dxz
581 -0.260256 69 C dxy 616 -0.259736 74 C dxy
Vector 651 Occ=0.000000D+00 E= 2.939794D+00
MO Center= 8.1D-02, -1.9D-01, 1.2D-01, r^2= 7.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
611 0.417004 74 C s 626 -0.411114 75 C s
111 0.400323 14 C s 126 -0.398441 15 C s
567 0.370367 68 C dxz 613 -0.368603 74 C py
61 0.363207 8 C s 482 0.358021 57 C dxz
676 -0.357517 81 C s 78 -0.327219 9 C py
Vector 652 Occ=0.000000D+00 E= 2.940306D+00
MO Center= -2.0D-02, 6.2D-02, 1.1D-02, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.387340 50 C dxy 431 0.376851 51 C dxy
326 0.345202 39 C s 411 0.342333 50 C s
226 -0.324209 27 C s 511 -0.316926 62 C s
311 -0.305897 38 C s 217 -0.303830 26 C dxz
466 0.303822 56 C dxy 332 -0.296752 39 C dxz
Vector 653 Occ=0.000000D+00 E= 2.940848D+00
MO Center= -6.8D-02, 1.1D-01, -2.2D-01, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -0.346771 9 C dxz 61 0.344505 8 C s
676 -0.331057 81 C s 682 -0.327446 81 C dxz
32 -0.307519 3 C dxz 67 -0.302931 8 C dxz
76 -0.302586 9 C s 382 -0.303479 45 C dxz
332 -0.299800 39 C dxz 661 0.289913 80 C s
Vector 654 Occ=0.000000D+00 E= 2.944236D+00
MO Center= 4.1D-02, -1.0D-01, 3.7D-03, r^2= 8.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
632 0.317111 75 C dxz 126 0.314923 15 C s
611 0.313916 74 C s 281 -0.307124 33 C dxy
517 0.308501 62 C dxz 482 0.273027 57 C dxz
111 -0.266992 14 C s 116 -0.266712 14 C dxy
461 0.266433 56 C s 131 -0.263543 15 C dxy
Vector 655 Occ=0.000000D+00 E= 2.949902D+00
MO Center= 1.2D-03, 1.1D-01, 2.6D-01, r^2= 8.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 0.430619 68 C s 576 -0.425248 69 C s
176 -0.422912 21 C s 161 0.419161 20 C s
476 0.395453 57 C s 261 -0.390892 32 C s
226 0.338836 27 C s 511 -0.336813 62 C s
566 0.328126 68 C dxy 581 0.328963 69 C dxy
Vector 656 Occ=0.000000D+00 E= 2.951797D+00
MO Center= 3.5D-03, -1.5D-02, -2.5D-02, r^2= 7.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
626 0.873893 75 C s 111 0.860785 14 C s
611 -0.783110 74 C s 126 -0.766499 15 C s
61 0.746349 8 C s 676 0.733510 81 C s
613 0.652748 74 C py 628 0.614972 75 C py
128 -0.561626 15 C py 76 -0.549017 9 C s
Vector 657 Occ=0.000000D+00 E= 2.953091D+00
MO Center= 2.2D-04, -9.2D-02, -2.0D-01, r^2= 9.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.650445 44 C s 376 -0.648246 45 C s
126 -0.576025 15 C s 611 0.549798 74 C s
111 0.474075 14 C s 626 -0.443964 75 C s
676 0.439260 81 C s 367 -0.416668 44 C dxz
61 -0.414484 8 C s 661 -0.350561 80 C s
Vector 658 Occ=0.000000D+00 E= 2.961112D+00
MO Center= -2.2D-03, 6.5D-02, 1.3D-01, r^2= 7.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
576 -0.563206 69 C s 161 -0.559125 20 C s
561 0.561283 68 C s 176 0.556855 21 C s
111 0.551429 14 C s 626 0.547343 75 C s
126 -0.482383 15 C s 611 -0.478880 74 C s
226 -0.435921 27 C s 511 -0.431219 62 C s
Vector 659 Occ=0.000000D+00 E= 2.967033D+00
MO Center= -1.9D-03, 2.6D-02, 3.7D-02, r^2= 6.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.072792 20 C s 576 -1.066825 69 C s
111 1.045652 14 C s 626 -1.044453 75 C s
176 -1.020866 21 C s 561 1.015872 68 C s
126 -0.938362 15 C s 611 0.936473 74 C s
178 -0.789780 21 C py 311 -0.715428 38 C s
Vector 660 Occ=0.000000D+00 E= 2.969843D+00
MO Center= -3.7D-03, 1.4D-02, 2.8D-02, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.679457 44 C s 376 -0.679063 45 C s
261 0.607961 32 C s 476 -0.605364 57 C s
276 -0.566912 33 C s 461 0.563078 56 C s
211 -0.547247 26 C s 526 0.546007 63 C s
111 -0.517812 14 C s 626 0.519816 75 C s
Vector 661 Occ=0.000000D+00 E= 2.971435D+00
MO Center= 1.1D-02, -2.6D-02, -9.4D-05, r^2= 9.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.567061 8 C s 676 0.563779 81 C s
311 0.517763 38 C s 426 0.519499 51 C s
76 -0.505056 9 C s 461 -0.500504 56 C s
661 -0.501957 80 C s 276 -0.496091 33 C s
326 -0.450558 39 C s 411 -0.451822 50 C s
Vector 662 Occ=0.000000D+00 E= 2.978985D+00
MO Center= 1.7D-03, -4.3D-03, 7.5D-04, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.246178 26 C s 526 1.244911 63 C s
226 -1.217552 27 C s 511 -1.216556 62 C s
161 1.166317 20 C s 576 1.167635 69 C s
176 -1.115077 21 C s 561 -1.116682 68 C s
261 1.007430 32 C s 476 1.004799 57 C s
Vector 663 Occ=0.000000D+00 E= 2.984898D+00
MO Center= 2.9D-03, -8.0D-03, 9.3D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 1.426069 44 C s 376 -1.425981 45 C s
411 1.378713 50 C s 311 1.371122 38 C s
326 -1.377464 39 C s 426 -1.372119 51 C s
276 -1.219436 33 C s 461 1.220367 56 C s
261 1.211263 32 C s 476 -1.211977 57 C s
Vector 664 Occ=0.000000D+00 E= 2.994747D+00
MO Center= -1.1D-03, -1.6D-01, -3.8D-01, r^2= 9.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.704849 8 C s 211 -0.705920 26 C s
526 0.704978 63 C s 76 -0.700404 9 C s
226 0.701489 27 C s 511 -0.700209 62 C s
676 -0.700815 81 C s 661 0.696377 80 C s
361 0.663538 44 C s 376 -0.663687 45 C s
Vector 665 Occ=0.000000D+00 E= 3.021037D+00
MO Center= 4.7D-03, -2.2D-02, -2.0D-02, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.961552 33 C s 461 0.961930 56 C s
76 -0.952166 9 C s 661 -0.952673 80 C s
261 -0.946697 32 C s 476 -0.947858 57 C s
61 0.907878 8 C s 676 0.908207 81 C s
111 0.816283 14 C s 626 0.814621 75 C s
Vector 666 Occ=0.000000D+00 E= 3.050585D+00
MO Center= 2.0D-03, -7.9D-03, -4.7D-03, r^2= 8.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -1.361092 44 C s 376 1.361081 45 C s
111 1.348030 14 C s 626 -1.347763 75 C s
126 -1.328411 15 C s 611 1.327986 74 C s
161 1.156483 20 C s 326 1.153921 39 C s
411 -1.155221 50 C s 576 -1.154767 69 C s
Vector 667 Occ=0.000000D+00 E= 3.081342D+00
MO Center= 1.0D-03, -4.3D-03, -1.9D-03, r^2= 7.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -1.771088 21 C s 561 -1.771138 68 C s
161 1.760223 20 C s 576 1.760303 69 C s
211 1.726337 26 C s 526 1.725395 63 C s
226 -1.677899 27 C s 511 -1.677191 62 C s
126 -1.546875 15 C s 611 -1.547638 74 C s
Vector 668 Occ=0.000000D+00 E= 3.105923D+00
MO Center= 9.9D-04, -4.2D-03, -1.4D-03, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 2.092177 44 C s 376 -2.092000 45 C s
326 -2.054742 39 C s 411 2.054952 50 C s
311 2.034575 38 C s 426 -2.034801 51 C s
276 -1.923725 33 C s 461 1.924300 56 C s
261 1.884487 32 C s 476 -1.885061 57 C s
Vector 669 Occ=0.000000D+00 E= 3.205013D+00
MO Center= -4.6D+00, 1.3D+01, -6.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.790937 2 C s 3 -0.673522 1 H px
45 -0.604576 5 H pz 11 0.592453 2 C s
39 0.547315 4 H py 19 0.525043 2 C dyz
16 0.434796 2 C dxy 18 -0.435085 2 C dyy
76 0.380019 9 C s 13 0.370396 2 C py
Vector 670 Occ=0.000000D+00 E= 3.205219D+00
MO Center= 4.6D+00, -1.3D+01, 6.6D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
722 0.790691 87 C s 758 0.672616 92 H px
734 0.668254 87 C dyz 726 0.591881 87 C s
755 0.593215 91 H pz 749 -0.516785 90 H py
661 0.380594 80 C s 731 0.368132 87 C dxy
752 -0.367706 91 H s 724 -0.357461 87 C py
Vector 671 Occ=0.000000D+00 E= 3.243863D+00
MO Center= -8.2D-03, 2.0D-02, -1.7D-03, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.293492 26 C s 526 0.293596 63 C s
261 0.286618 32 C s 476 0.285873 57 C s
161 0.280575 20 C s 576 0.279277 69 C s
311 0.265172 38 C s 426 0.264328 51 C s
353 0.242464 43 H px 438 -0.242666 52 H px
Vector 672 Occ=0.000000D+00 E= 3.249598D+00
MO Center= -7.4D-03, 2.6D-02, 2.0D-02, r^2= 7.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.354791 33 C s 461 -0.355327 56 C s
326 0.341150 39 C s 411 -0.341888 50 C s
226 0.306989 27 C s 511 -0.305334 62 C s
111 0.270977 14 C s 361 -0.270931 44 C s
626 -0.270723 75 C s 376 0.269163 45 C s
Vector 673 Occ=0.000000D+00 E= 3.256629D+00
MO Center= -1.1D-02, 4.3D-02, 4.1D-02, r^2= 7.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.313998 21 C s 311 -0.312520 38 C s
426 -0.312633 51 C s 561 0.313368 68 C s
226 0.295345 27 C s 511 0.296713 62 C s
261 -0.287993 32 C s 476 -0.287008 57 C s
528 -0.263854 63 C py 463 -0.259441 56 C py
Vector 674 Occ=0.000000D+00 E= 3.263463D+00
MO Center= -3.2D-02, 1.1D-01, 6.9D-02, r^2= 7.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.267326 27 C py 163 0.263636 20 C py
84 0.260892 9 C dyz 272 -0.254188 33 C s
313 -0.254817 38 C py 457 0.254085 56 C s
363 -0.250481 44 C py 107 0.244487 14 C s
622 -0.241795 75 C s 126 0.237559 15 C s
Vector 675 Occ=0.000000D+00 E= 3.269509D+00
MO Center= 5.0D-02, -2.6D-01, -3.2D-01, r^2= 7.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.254064 9 C dyz 543 0.252922 65 H px
248 -0.250371 30 H px 507 -0.251063 62 C s
222 -0.248351 27 C s 393 -0.248757 47 H px
398 0.248192 48 H px 548 -0.245013 66 H px
243 0.243592 29 H px 357 0.241697 44 C s
Vector 676 Occ=0.000000D+00 E= 3.274884D+00
MO Center= -5.1D-03, 1.2D-03, -5.3D-02, r^2= 7.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
534 0.265030 63 C dyz 569 0.259486 68 C dyz
307 0.246324 38 C s 345 -0.244807 41 H pz
422 -0.244262 51 C s 98 0.239314 12 H px
172 -0.240295 21 C s 557 0.238799 68 C s
693 0.239487 83 H px 363 0.232505 44 C py
Vector 677 Occ=0.000000D+00 E= 3.280057D+00
MO Center= 1.1D-04, -5.2D-03, -2.2D-02, r^2= 7.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 0.244754 47 H px 398 -0.243472 48 H px
195 0.241294 23 H pz 269 0.241497 32 C dyz
234 0.235436 27 C dyz 495 -0.229957 59 H pz
157 -0.223035 20 C s 93 -0.220327 11 H px
572 -0.220556 69 C s 500 0.218998 60 H pz
Vector 678 Occ=0.000000D+00 E= 3.285534D+00
MO Center= 5.3D-03, -1.5D-02, -5.0D-03, r^2= 8.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 0.254440 50 C dyz 248 0.253117 30 H px
269 0.253357 32 C dyz 543 0.253025 65 H px
234 0.249328 27 C dyz 166 -0.238855 20 C dxy
384 0.238703 45 C dyz 719 -0.237292 86 C dyz
93 -0.235885 11 H px 698 -0.234822 84 H px
Vector 679 Occ=0.000000D+00 E= 3.291535D+00
MO Center= 4.3D-02, -1.1D-01, 4.0D-02, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
719 0.286095 86 C dyz 548 0.252161 66 H px
243 -0.250620 29 H px 645 0.246575 77 H pz
738 -0.244313 88 H px 53 0.241425 7 H px
698 0.239073 84 H px 93 -0.237851 11 H px
495 0.238207 59 H pz 431 -0.235646 51 C dxy
Vector 680 Occ=0.000000D+00 E= 3.298081D+00
MO Center= -5.4D-02, 1.8D-01, 4.8D-02, r^2= 9.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
719 0.317861 86 C dyz 569 0.312259 68 C dyz
419 0.299584 50 C dyz 269 0.279651 32 C dyz
119 0.276648 14 C dyz 534 0.267334 63 C dyz
384 0.260687 45 C dyz 684 0.249143 81 C dyz
33 0.245891 3 C dyy 53 -0.245988 7 H px
Vector 681 Occ=0.000000D+00 E= 3.304698D+00
MO Center= 1.1D-02, 5.1D-03, 8.4D-02, r^2= 9.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.346937 14 C dyz 719 -0.338376 86 C dyz
84 0.258762 9 C dyz 543 -0.255496 65 H px
269 0.253740 32 C dyz 684 -0.253666 81 C dyz
248 0.251037 30 H px 345 0.247056 41 H pz
650 0.247004 78 H pz 661 0.248021 80 C s
Vector 682 Occ=0.000000D+00 E= 3.311076D+00
MO Center= 1.1D-02, -5.1D-03, 5.6D-02, r^2= 8.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.337041 14 C dyz 719 0.325971 86 C dyz
419 -0.322606 50 C dyz 384 -0.286564 45 C dyz
84 0.260881 9 C dyz 195 0.252613 23 H pz
426 0.253500 51 C s 311 -0.250525 38 C s
581 0.246645 69 C dxy 633 0.245043 75 C dyy
Vector 683 Occ=0.000000D+00 E= 3.316682D+00
MO Center= 1.3D-02, -2.1D-02, 3.0D-02, r^2= 8.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.318132 32 C dyz 569 -0.296669 68 C dyz
131 0.292865 15 C dxy 534 -0.291315 63 C dyz
561 -0.290320 68 C s 176 -0.287546 21 C s
576 0.286724 69 C s 161 0.282335 20 C s
719 0.281017 86 C dyz 234 0.275354 27 C dyz
Vector 684 Occ=0.000000D+00 E= 3.320851D+00
MO Center= -7.8D-03, -5.3D-04, -3.9D-02, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.795310 44 C s 376 -0.794759 45 C s
261 0.765754 32 C s 476 -0.763304 57 C s
276 -0.757567 33 C s 461 0.754341 56 C s
161 0.644152 20 C s 176 -0.645867 21 C s
561 0.640058 68 C s 576 -0.639430 69 C s
Vector 685 Occ=0.000000D+00 E= 3.321089D+00
MO Center= -4.3D-03, -5.4D-04, -2.2D-02, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 0.764356 38 C s 326 -0.761141 39 C s
426 -0.763135 51 C s 411 0.758998 50 C s
211 0.693359 26 C s 226 -0.687699 27 C s
526 -0.688400 63 C s 511 0.683685 62 C s
126 -0.525187 15 C s 611 0.518423 74 C s
Vector 686 Occ=0.000000D+00 E= 3.324583D+00
MO Center= 7.0D-03, -8.1D-02, -1.1D-01, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.820947 15 C s 611 -0.825044 74 C s
561 -0.804766 68 C s 161 0.798181 20 C s
176 -0.799873 21 C s 576 0.801407 69 C s
111 0.761212 14 C s 626 0.763819 75 C s
526 0.715181 63 C s 211 0.706754 26 C s
Vector 687 Occ=0.000000D+00 E= 3.331184D+00
MO Center= 9.3D-03, -9.5D-02, -1.4D-01, r^2= 9.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.822638 44 C s 376 -0.821748 45 C s
326 -0.755270 39 C s 411 0.751609 50 C s
311 0.714211 38 C s 426 -0.709092 51 C s
378 -0.627774 45 C py 313 -0.572421 38 C py
364 0.544906 44 C pz 611 -0.539676 74 C s
Vector 688 Occ=0.000000D+00 E= 3.334200D+00
MO Center= -7.5D-02, 2.0D-01, -7.5D-02, r^2= 7.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.284770 27 C px 377 -0.278983 45 C px
362 0.276233 44 C px 512 -0.276416 62 C px
329 0.268773 39 C pz 248 0.265334 30 H px
479 -0.266543 57 C pz 98 -0.260875 12 H px
212 -0.259343 26 C px 398 -0.257813 48 H px
Vector 689 Occ=0.000000D+00 E= 3.336980D+00
MO Center= 3.4D-02, -6.1D-02, 8.6D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
719 -0.345329 86 C dyz 50 0.334937 6 H pz
62 0.308852 8 C px 677 0.310308 81 C px
195 0.298906 23 H pz 98 -0.297387 12 H px
693 -0.297055 83 H px 77 -0.295009 9 C px
662 -0.295583 80 C px 744 -0.288277 89 H py
Vector 690 Occ=0.000000D+00 E= 3.340492D+00
MO Center= 6.3D-03, -9.0D-02, -1.5D-01, r^2= 8.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.656135 32 C s 476 0.657297 57 C s
276 -0.649814 33 C s 461 -0.652028 56 C s
226 -0.607537 27 C s 511 -0.605444 62 C s
211 0.596516 26 C s 526 0.593255 63 C s
463 0.571867 56 C py 228 -0.490277 27 C py
Vector 691 Occ=0.000000D+00 E= 3.342953D+00
MO Center= 1.0D-02, -7.8D-03, 3.9D-02, r^2= 9.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
719 0.321262 86 C dyz 329 -0.318388 39 C pz
419 -0.314399 50 C dyz 50 0.309970 6 H pz
350 -0.310278 42 H pz 377 0.311490 45 C px
362 -0.309869 44 C px 677 -0.304472 81 C px
62 0.301842 8 C px 698 -0.302957 84 H px
Vector 692 Occ=0.000000D+00 E= 3.351303D+00
MO Center= 5.5D-03, 1.1D-02, 5.5D-02, r^2= 8.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
569 0.319685 68 C dyz 248 0.309072 30 H px
543 0.306664 65 H px 227 0.288122 27 C px
512 0.287706 62 C px 345 -0.282475 41 H pz
500 0.281143 60 H pz 200 -0.277738 24 H pz
179 -0.263817 21 C pz 479 0.264986 57 C pz
Vector 693 Occ=0.000000D+00 E= 3.352087D+00
MO Center= 1.9D-02, -1.9D-01, -3.1D-01, r^2= 8.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.514034 44 C s 376 -0.513655 45 C s
378 -0.478125 45 C py 161 -0.466229 20 C s
576 0.466550 69 C s 528 0.460879 63 C py
211 -0.455324 26 C s 526 0.456727 63 C s
226 0.447997 27 C s 511 -0.450058 62 C s
Vector 694 Occ=0.000000D+00 E= 3.362050D+00
MO Center= 1.8D-02, -8.9D-04, 1.0D-01, r^2= 8.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 0.323608 50 C dyz 548 -0.321451 66 H px
243 0.318519 29 H px 527 -0.298023 63 C px
212 0.296006 26 C px 350 0.296385 42 H pz
200 0.288591 24 H pz 362 0.281911 44 C px
377 -0.282597 45 C px 698 -0.275587 84 H px
Vector 695 Occ=0.000000D+00 E= 3.365658D+00
MO Center= -1.9D-02, 1.8D-01, 2.9D-01, r^2= 8.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.411624 20 C py 313 -0.374979 38 C py
463 0.351001 56 C py 161 -0.342936 20 C s
326 -0.344504 39 C s 411 -0.343558 50 C s
576 -0.340744 69 C s 169 0.333624 20 C dyz
176 0.334481 21 C s 561 0.332577 68 C s
Vector 696 Occ=0.000000D+00 E= 3.374763D+00
MO Center= -2.1D-02, -8.5D-03, -1.6D-01, r^2= 8.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
645 0.317487 77 H pz 134 0.294774 15 C dyz
195 0.296108 23 H pz 345 0.291205 41 H pz
495 0.290004 59 H pz 164 0.286227 20 C pz
128 -0.281385 15 C py 614 0.280875 74 C pz
584 0.278174 69 C dyz 314 0.273042 38 C pz
Vector 697 Occ=0.000000D+00 E= 3.381010D+00
MO Center= -1.0D-03, 1.7D-02, 3.2D-02, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
384 0.396728 45 C dyz 378 -0.344708 45 C py
364 0.333878 44 C pz 288 -0.328259 34 H px
503 -0.329475 61 H px 111 0.303148 14 C s
613 -0.304473 74 C py 626 -0.303578 75 C s
262 -0.298155 32 C px 463 0.296615 56 C py
Vector 698 Occ=0.000000D+00 E= 3.388476D+00
MO Center= 8.1D-03, -2.0D-02, 1.1D-02, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 0.359612 50 C dyz 248 -0.325680 30 H px
543 0.327250 65 H px 269 0.295491 32 C dyz
500 0.295209 60 H pz 227 -0.292743 27 C px
512 0.290188 62 C px 329 0.282719 39 C pz
413 0.274834 50 C py 195 0.272960 23 H pz
Vector 699 Occ=0.000000D+00 E= 3.399139D+00
MO Center= -6.5D-02, 1.8D-01, -5.6D-02, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.326165 14 C dyz 3 0.323552 1 H px
758 -0.316559 92 H px 15 -0.309792 2 C dxx
53 -0.309303 7 H px 129 0.306235 15 C pz
619 0.306929 74 C dyz 730 -0.305087 87 C dxx
738 0.303522 88 H px 613 0.285526 74 C py
Vector 700 Occ=0.000000D+00 E= 3.403980D+00
MO Center= 7.1D-02, -1.6D-01, 1.4D-01, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.334161 14 C dyz 693 -0.316595 83 H px
98 -0.309995 12 H px 758 -0.303840 92 H px
3 -0.295894 1 H px 730 -0.294294 87 C dxx
629 -0.287511 75 C pz 15 0.283214 2 C dxx
668 -0.280021 80 C dyy 569 -0.275159 68 C dyz
Vector 701 Occ=0.000000D+00 E= 3.427926D+00
MO Center= -7.7D-03, -4.7D-03, -6.2D-02, r^2= 6.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.360072 38 C dyz 534 0.353891 63 C dyz
240 0.345743 28 H pz 455 -0.328580 55 H pz
138 -0.312510 16 H px 217 0.310739 26 C dxz
653 -0.310840 79 H px 429 -0.301148 51 C pz
339 0.299050 40 H py 554 -0.298868 67 H py
Vector 702 Occ=0.000000D+00 E= 3.434681D+00
MO Center= -5.3D-03, 2.6D-02, 2.3D-02, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 0.341522 34 H px 503 -0.339347 61 H px
390 -0.331228 46 H pz 477 -0.323232 57 C px
262 0.320821 32 C px 367 -0.304952 44 C dxz
279 -0.291083 33 C pz 464 -0.291476 56 C pz
169 0.288372 20 C dyz 384 0.285418 45 C dyz
Vector 703 Occ=0.000000D+00 E= 3.441418D+00
MO Center= -1.2D-02, -8.1D-02, -2.5D-01, r^2= 9.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.380728 16 H px 653 -0.378426 79 H px
84 0.361876 9 C dyz 112 0.332080 14 C px
627 -0.332120 75 C px 690 -0.326891 82 H pz
234 0.314066 27 C dyz 540 -0.306201 64 H pz
115 -0.300910 14 C dxx 630 -0.300440 75 C dxx
Vector 704 Occ=0.000000D+00 E= 3.453228D+00
MO Center= -4.1D-03, 1.2D-01, 2.4D-01, r^2= 7.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.391563 20 C dyz 579 -0.362770 69 C pz
605 -0.344084 73 H pz 582 0.311965 69 C dxz
189 0.305253 22 H py 469 0.289219 56 C dyz
503 0.279692 61 H px 187 -0.277445 22 H s
288 0.278139 34 H px 602 0.277071 73 H s
Vector 705 Occ=0.000000D+00 E= 3.456574D+00
MO Center= 4.0D-03, 4.7D-02, 1.2D-01, r^2= 9.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.360832 9 C dyz 319 0.352306 38 C dyz
690 0.333450 82 H pz 455 -0.314965 55 H pz
653 0.314444 79 H px 138 0.311905 16 H px
19 0.298774 2 C dyz 104 -0.298428 13 H py
667 0.285333 80 C dxz 339 0.278192 40 H py
Vector 706 Occ=0.000000D+00 E= 3.468108D+00
MO Center= -1.0D-03, 5.0D-02, 1.0D-01, r^2= 7.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.342184 19 H pz 605 -0.339736 73 H pz
619 0.341200 74 C dyz 169 -0.334703 20 C dyz
384 0.333939 45 C dyz 390 -0.333616 46 H pz
367 -0.326177 44 C dxz 189 -0.307624 22 H py
639 0.306113 76 H py 353 -0.301232 43 H px
Vector 707 Occ=0.000000D+00 E= 3.473515D+00
MO Center= 2.3D-02, -1.1D-01, -9.2D-02, r^2= 9.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.338444 38 C pz 464 -0.330940 56 C pz
734 -0.326458 87 C dyz 584 0.319682 69 C dyz
434 -0.315784 51 C dyz 164 -0.310219 20 C pz
284 0.307005 33 C dyz 317 0.305267 38 C dxz
134 -0.301968 15 C dyz 614 0.287927 74 C pz
Vector 708 Occ=0.000000D+00 E= 3.478071D+00
MO Center= 8.9D-04, 1.6D-02, 3.8D-02, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
534 0.346785 63 C dyz 203 0.333637 25 H px
234 -0.333811 27 C dyz 588 0.332853 70 H px
288 -0.330158 34 H px 503 -0.330593 61 H px
240 0.323324 28 H pz 217 0.320471 26 C dxz
540 -0.320674 64 H pz 517 -0.314983 62 C dxz
Vector 709 Occ=0.000000D+00 E= 3.484092D+00
MO Center= 2.2D-03, -1.4D-03, 1.3D-03, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
384 -0.367005 45 C dyz 353 0.353665 43 H px
438 -0.352757 52 H px 390 0.341756 46 H pz
367 0.337225 44 C dxz 455 0.315506 55 H pz
234 0.307006 27 C dyz 305 -0.307474 37 H pz
404 0.306829 49 H py 469 -0.298220 56 C dyz
Vector 710 Occ=0.000000D+00 E= 3.490325D+00
MO Center= -1.7D-02, 7.0D-02, 5.1D-02, r^2= 9.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
734 0.387163 87 C dyz 19 0.344839 2 C dyz
17 0.340389 2 C dxz 45 0.319884 5 H pz
419 -0.317444 50 C dyz 134 -0.305119 15 C dyz
732 0.295740 87 C dxz 614 -0.294205 74 C pz
617 -0.293584 74 C dxz 212 -0.291158 26 C px
Vector 711 Occ=0.000000D+00 E= 3.499397D+00
MO Center= -2.2D-01, 7.2D-01, 2.9D-02, r^2= 1.9D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.587992 2 C dyz 755 0.558052 91 H pz
39 0.512169 4 H py 732 -0.507939 87 C dxz
735 0.479706 87 C dzz 18 0.461443 2 C dyy
36 -0.443694 4 H s 17 0.423425 2 C dxz
734 -0.424899 87 C dyz 751 -0.422341 91 H s
Vector 712 Occ=0.000000D+00 E= 3.501136D+00
MO Center= 2.2D-01, -5.0D-01, 5.0D-01, r^2= 2.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
755 0.552824 91 H pz 735 0.506694 87 C dzz
19 -0.487923 2 C dyz 732 -0.472333 87 C dxz
730 -0.468385 87 C dxx 15 0.465241 2 C dxx
39 -0.453853 4 H py 758 -0.446222 92 H px
3 -0.427746 1 H px 751 -0.416836 91 H s
Vector 713 Occ=0.000000D+00 E= 3.508007D+00
MO Center= -2.6D-04, -2.9D-02, -7.1D-02, r^2= 9.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -0.360727 2 C dxx 730 -0.361281 87 C dxx
3 0.344016 1 H px 758 -0.343612 92 H px
269 -0.336809 32 C dyz 569 0.323104 68 C dyz
500 -0.282699 60 H pz 248 0.280975 30 H px
543 -0.281564 65 H px 292 0.273586 35 H s
Vector 714 Occ=0.000000D+00 E= 3.520071D+00
MO Center= -1.1D-02, 9.7D-03, -6.2D-02, r^2= 8.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -0.359324 50 C dyz 284 0.337151 33 C dyz
393 0.309721 47 H px 398 0.309586 48 H px
467 0.311067 56 C dxz 350 0.307472 42 H pz
347 -0.305809 42 H s 442 0.305839 53 H s
730 0.301777 87 C dxx 380 0.299630 45 C dxx
Vector 715 Occ=0.000000D+00 E= 3.529389D+00
MO Center= -1.4D-01, 3.4D-01, -2.2D-01, r^2= 1.6D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.396555 2 C dzz 734 0.393218 87 C dyz
45 -0.388120 5 H pz 65 0.354973 8 C dxx
15 -0.351738 2 C dxx 93 -0.351004 11 H px
119 0.351598 14 C dyz 730 -0.352529 87 C dxx
680 0.350047 81 C dxx 3 0.347858 1 H px
Vector 716 Occ=0.000000D+00 E= 3.531721D+00
MO Center= 1.7D-01, -4.3D-01, 1.9D-01, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
734 -0.338249 87 C dyz 20 0.309494 2 C dzz
45 -0.303808 5 H pz 680 -0.298071 81 C dxx
730 0.294887 87 C dxx 698 -0.291963 84 H px
749 0.288196 90 H py 119 0.284688 14 C dyz
758 0.282568 92 H px 65 0.277125 8 C dxx
Vector 717 Occ=0.000000D+00 E= 3.593298D+00
MO Center= 2.1D-03, -5.2D-03, 1.9D-02, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.299922 38 C dyz 469 0.300733 56 C dyz
284 -0.288657 33 C dyz 335 -0.285492 39 C dzz
380 -0.276246 45 C dxx 230 -0.271424 27 C dxx
419 -0.272068 50 C dyz 365 -0.264778 44 C dxx
515 -0.261528 62 C dxx 434 -0.259610 51 C dyz
Vector 718 Occ=0.000000D+00 E= 3.598461D+00
MO Center= 1.8D-02, -3.2D-02, 7.8D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
719 -0.332417 86 C dyz 35 0.318882 3 C dzz
50 0.309074 6 H pz 619 0.304541 74 C dyz
715 0.299980 86 C dxx 169 -0.298471 20 C dyz
134 0.291413 15 C dyz 30 -0.285209 3 C dxx
738 -0.274844 88 H px 530 -0.272327 63 C dxx
Vector 719 Occ=0.000000D+00 E= 3.603472D+00
MO Center= 3.1D-02, -7.4D-02, 7.6D-02, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.435188 3 C dzz 715 0.433009 86 C dxx
719 -0.419780 86 C dyz 30 0.416206 3 C dxx
50 -0.414021 6 H pz 738 -0.400371 88 H px
53 0.393173 7 H px 680 -0.365245 81 C dxx
744 -0.352283 89 H py 65 -0.348306 8 C dxx
Vector 720 Occ=0.000000D+00 E= 3.607000D+00
MO Center= -7.5D-02, 1.3D-01, -2.4D-01, r^2= 1.4D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.415100 8 C dxx 30 0.410811 3 C dxx
680 0.412336 81 C dxx 715 -0.407380 86 C dxx
35 -0.396395 3 C dzz 53 0.390569 7 H px
93 0.387971 11 H px 70 0.381254 8 C dzz
698 0.381258 84 H px 738 0.380876 88 H px
Vector 721 Occ=0.000000D+00 E= 3.610136D+00
MO Center= -9.9D-02, 7.4D-02, -3.7D-01, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.427960 9 C dxx 98 0.400198 12 H px
665 0.401144 80 C dxx 693 -0.379506 83 H px
670 -0.359251 80 C dzz 84 -0.351829 9 C dyz
115 -0.345415 14 C dxx 138 0.336842 16 H px
630 -0.320311 75 C dxx 653 -0.316760 79 H px
Vector 722 Occ=0.000000D+00 E= 3.611339D+00
MO Center= -1.1D-01, 2.4D-01, -1.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
384 0.355316 45 C dyz 370 -0.333958 44 C dzz
380 -0.316392 45 C dxx 365 0.312751 44 C dxx
415 0.309369 50 C dxx 330 -0.303714 39 C dxx
393 -0.302432 47 H px 398 -0.303925 48 H px
284 -0.292944 33 C dyz 234 -0.290519 27 C dyz
Vector 723 Occ=0.000000D+00 E= 3.612248D+00
MO Center= 8.0D-02, -1.6D-01, 1.5D-01, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 0.364593 33 C dyz 234 0.329227 27 C dyz
500 -0.329571 60 H pz 282 0.326367 33 C dxz
480 0.320096 57 C dxx 265 0.317937 32 C dxx
485 -0.317535 57 C dzz 520 0.317354 62 C dzz
482 0.315411 57 C dxz 503 0.303997 61 H px
Vector 724 Occ=0.000000D+00 E= 3.612827D+00
MO Center= 8.7D-02, -1.8D-01, 1.4D-01, r^2= 7.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 -0.335216 51 C dyz 650 0.332241 78 H pz
635 0.326072 75 C dzz 115 0.307353 14 C dxx
630 -0.308421 75 C dxx 632 -0.299684 75 C dxz
653 -0.295318 79 H px 119 -0.292913 14 C dyz
134 0.286221 15 C dyz 138 -0.285389 16 H px
Vector 725 Occ=0.000000D+00 E= 3.615541D+00
MO Center= -3.3D-02, -1.1D-01, -1.4D-01, r^2= 7.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 0.370676 45 C dxx 584 -0.367304 69 C dyz
398 0.352419 48 H px 80 0.349100 9 C dxx
98 0.324603 12 H px 665 -0.320686 80 C dxx
365 -0.317186 44 C dxx 393 0.311137 47 H px
693 0.305813 83 H px 582 -0.286653 69 C dxz
Vector 726 Occ=0.000000D+00 E= 3.615971D+00
MO Center= 3.6D-02, 1.6D-01, 2.2D-01, r^2= 7.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.448576 15 C dyz 169 -0.384920 20 C dyz
132 0.359934 15 C dxz 617 -0.339846 74 C dxz
645 -0.317779 77 H pz 619 -0.314680 74 C dyz
149 -0.307063 18 H py 350 -0.306619 42 H pz
434 0.304240 51 C dyz 650 -0.299623 78 H pz
Vector 727 Occ=0.000000D+00 E= 3.619576D+00
MO Center= 1.7D-01, -3.6D-01, 1.8D-01, r^2= 7.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.375574 15 C dyz 169 -0.363916 20 C dyz
230 -0.363781 27 C dxx 530 -0.364793 63 C dxx
167 -0.350647 20 C dxz 548 -0.348377 66 H px
617 0.337641 74 C dxz 195 -0.324697 23 H pz
248 -0.324860 30 H px 269 -0.310628 32 C dyz
Vector 728 Occ=0.000000D+00 E= 3.619655D+00
MO Center= -1.2D-01, 2.7D-01, -1.3D-01, r^2= 7.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.399543 26 C dxx 584 -0.386881 69 C dyz
185 0.381210 21 C dzz 243 -0.369292 29 H px
569 0.340842 68 C dyz 200 0.338222 24 H pz
220 -0.328381 26 C dzz 203 -0.325393 25 H px
180 -0.318876 21 C dxx 240 0.318473 28 H pz
Vector 729 Occ=0.000000D+00 E= 3.622525D+00
MO Center= 9.8D-03, -1.4D-02, 1.1D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 0.384097 50 C dyz 515 -0.356980 62 C dxx
230 -0.339292 27 C dxx 317 0.335320 38 C dxz
350 0.335907 42 H pz 434 -0.334835 51 C dyz
543 0.335457 65 H px 248 -0.320349 30 H px
444 0.320091 53 H py 332 -0.316800 39 C dxz
Vector 730 Occ=0.000000D+00 E= 3.622551D+00
MO Center= 8.0D-03, -1.2D-02, -1.4D-03, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 0.414501 33 C dyz 365 0.371337 44 C dxx
467 0.365675 56 C dxz 393 -0.357588 47 H px
495 0.334422 59 H pz 469 0.322093 56 C dyz
380 -0.317975 45 C dxx 319 -0.312834 38 C dyz
398 -0.311495 48 H px 282 0.306090 33 C dxz
Vector 731 Occ=0.000000D+00 E= 4.254322D+00
MO Center= -6.6D-03, 1.3D-02, -1.4D-02, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.646957 44 C s 372 0.647244 45 C s
322 0.640597 39 C s 407 0.640802 50 C s
307 0.635841 38 C s 422 0.635081 51 C s
272 0.617269 33 C s 457 0.616723 56 C s
257 0.606953 32 C s 472 0.605468 57 C s
Vector 732 Occ=0.000000D+00 E= 4.263333D+00
MO Center= 2.9D-05, -5.6D-03, -1.3D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.652223 14 C s 622 -0.651274 75 C s
122 0.645974 15 C s 607 -0.646210 74 C s
157 0.638070 20 C s 572 -0.638494 69 C s
172 0.620717 21 C s 557 -0.622286 68 C s
72 0.609666 9 C s 657 -0.608369 80 C s
Vector 733 Occ=0.000000D+00 E= 4.278943D+00
MO Center= 3.0D-03, -1.6D-02, -1.5D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.734952 3 C s 707 0.735853 86 C s
57 0.679334 8 C s 672 0.679962 81 C s
72 0.647342 9 C s 357 -0.647439 44 C s
372 -0.647661 45 C s 657 0.647597 80 C s
322 -0.593058 39 C s 407 -0.592678 50 C s
Vector 734 Occ=0.000000D+00 E= 4.301535D+00
MO Center= 3.4D-03, -1.9D-02, -1.8D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.793058 3 C s 707 -0.794812 86 C s
7 0.659964 2 C s 722 -0.660792 87 C s
257 -0.647948 32 C s 472 0.647221 57 C s
30 -0.616164 3 C dxx 57 0.613823 8 C s
272 -0.614512 33 C s 457 0.614905 56 C s
Vector 735 Occ=0.000000D+00 E= 4.330773D+00
MO Center= 4.7D-03, -2.5D-02, -2.1D-02, r^2= 9.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.759082 3 C s 707 0.760798 86 C s
7 0.679071 2 C s 722 0.679874 87 C s
172 -0.643121 21 C s 557 -0.644487 68 C s
357 0.637210 44 C s 372 0.637930 45 C s
30 -0.609445 3 C dxx 207 -0.606052 26 C s
Vector 736 Occ=0.000000D+00 E= 4.364931D+00
MO Center= -1.5D-02, 1.6D-01, 2.8D-01, r^2= 9.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.670891 2 C s 722 -0.667995 87 C s
22 0.661551 3 C s 707 -0.659553 86 C s
157 -0.631465 20 C s 572 0.629618 69 C s
122 -0.623189 15 C s 307 0.624373 38 C s
422 -0.623612 51 C s 272 0.618815 33 C s
Vector 737 Occ=0.000000D+00 E= 4.400891D+00
MO Center= 1.9D-03, 2.2D-03, 1.5D-02, r^2= 8.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.655434 2 C s 722 0.654957 87 C s
222 0.614681 27 C s 257 0.614950 32 C s
472 0.615767 57 C s 122 -0.611541 15 C s
507 0.614597 62 C s 607 -0.613176 74 C s
357 -0.601721 44 C s 372 -0.601626 45 C s
Vector 738 Occ=0.000000D+00 E= 4.435318D+00
MO Center= -3.3D-04, 3.1D-03, 2.6D-03, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.655236 2 C s 722 -0.654462 87 C s
207 0.630389 26 C s 522 -0.630641 63 C s
111 -0.612183 14 C s 211 0.610966 26 C s
526 -0.611434 63 C s 626 0.611966 75 C s
11 0.607050 2 C s 726 -0.606255 87 C s
Vector 739 Occ=0.000000D+00 E= 4.466041D+00
MO Center= -1.5D-03, 2.0D-03, -8.1D-03, r^2= 8.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -0.688596 9 C s 661 -0.686931 80 C s
7 0.679919 2 C s 11 0.680448 2 C s
722 0.678874 87 C s 726 0.679326 87 C s
176 0.672360 21 C s 561 0.672914 68 C s
276 -0.647135 33 C s 461 -0.648929 56 C s
Vector 740 Occ=0.000000D+00 E= 4.492392D+00
MO Center= -4.2D-03, 3.1D-03, -2.4D-02, r^2= 9.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.764062 2 C s 726 -0.762973 87 C s
7 0.732818 2 C s 722 -0.731820 87 C s
76 -0.716855 9 C s 661 0.715313 80 C s
326 0.699676 39 C s 411 -0.700726 50 C s
161 0.691514 20 C s 576 -0.689071 69 C s
Vector 741 Occ=0.000000D+00 E= 4.514597D+00
MO Center= 1.7D-02, -6.8D-02, -4.0D-02, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
676 -0.846738 81 C s 726 0.847708 87 C s
11 0.842354 2 C s 61 -0.841933 8 C s
722 0.800161 87 C s 7 0.795123 2 C s
611 0.720011 74 C s 126 0.716237 15 C s
276 0.673442 33 C s 461 0.674784 56 C s
Vector 742 Occ=0.000000D+00 E= 4.533449D+00
MO Center= -1.3D-02, 2.8D-02, -2.9D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.966109 8 C s 676 -0.961198 81 C s
11 -0.878456 2 C s 726 0.874680 87 C s
7 -0.829133 2 C s 722 0.825462 87 C s
57 0.731983 8 C s 672 -0.727976 81 C s
326 0.716915 39 C s 411 -0.716870 50 C s
Vector 743 Occ=0.000000D+00 E= 4.550159D+00
MO Center= -5.2D-04, -5.4D-03, -1.5D-02, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.896914 8 C s 676 0.896355 81 C s
111 -0.823809 14 C s 626 -0.822633 75 C s
11 -0.804246 2 C s 726 -0.804549 87 C s
7 -0.766219 2 C s 722 -0.766307 87 C s
57 0.720257 8 C s 311 0.716563 38 C s
Vector 744 Occ=0.000000D+00 E= 4.566150D+00
MO Center= 2.8D-03, -1.2D-02, -6.3D-03, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.760463 20 C s 576 0.760464 69 C s
111 0.737873 14 C s 626 -0.740002 75 C s
326 0.703839 39 C s 411 -0.703260 50 C s
276 -0.687340 33 C s 461 0.688525 56 C s
61 -0.662436 8 C s 676 0.663909 81 C s
Vector 745 Occ=0.000000D+00 E= 4.581269D+00
MO Center= 3.2D-03, -1.1D-02, -1.9D-03, r^2= 8.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.724812 32 C s 476 0.723654 57 C s
211 -0.693854 26 C s 526 -0.693493 63 C s
126 0.674608 15 C s 611 0.674393 74 C s
311 -0.658183 38 C s 426 -0.656533 51 C s
76 -0.637100 9 C s 661 -0.637780 80 C s
Vector 746 Occ=0.000000D+00 E= 4.593125D+00
MO Center= 4.7D-03, -1.3D-02, 1.7D-03, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.716866 27 C s 511 -0.718814 62 C s
176 -0.702372 21 C s 561 0.704363 68 C s
276 -0.698370 33 C s 461 0.700122 56 C s
326 0.653197 39 C s 411 -0.654420 50 C s
126 0.642985 15 C s 611 -0.644797 74 C s
Vector 747 Occ=0.000000D+00 E= 4.607209D+00
MO Center= -1.1D-02, 2.6D-02, -1.6D-02, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 1.094982 39 C s 411 1.095749 50 C s
276 -1.087396 33 C s 461 -1.085195 56 C s
361 -1.058434 44 C s 376 -1.059680 45 C s
226 1.031130 27 C s 511 1.024118 62 C s
311 0.981047 38 C s 426 0.977169 51 C s
Vector 748 Occ=0.000000D+00 E= 4.609474D+00
MO Center= 1.3D-03, -3.1D-03, 1.6D-03, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.082756 26 C s 261 -1.083739 32 C s
476 1.086854 57 C s 526 -1.086578 63 C s
126 1.004926 15 C s 611 -1.006227 74 C s
561 0.996566 68 C s 176 -0.991568 21 C s
161 -0.892571 20 C s 426 -0.889301 51 C s
Vector 749 Occ=0.000000D+00 E= 4.614381D+00
MO Center= -6.1D-04, 3.2D-03, 2.4D-03, r^2= 7.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.064487 20 C s 576 1.064288 69 C s
326 1.047502 39 C s 411 1.048266 50 C s
76 0.972647 9 C s 661 0.969637 80 C s
526 -0.912437 63 C s 211 -0.905738 26 C s
126 -0.897911 15 C s 611 -0.902133 74 C s
Vector 750 Occ=0.000000D+00 E= 4.623397D+00
MO Center= -1.0D-02, 2.7D-02, -8.1D-03, r^2= 7.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 1.001623 38 C s 426 -0.998541 51 C s
111 -0.982087 14 C s 76 0.974127 9 C s
226 0.972214 27 C s 626 0.976574 75 C s
661 -0.970343 80 C s 511 -0.964678 62 C s
161 0.937328 20 C s 576 -0.937447 69 C s
Vector 751 Occ=0.000000D+00 E= 4.636798D+00
MO Center= 2.2D-02, -3.0D-02, 8.4D-02, r^2= 8.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
626 1.049082 75 C s 111 1.038374 14 C s
711 0.994248 86 C s 261 0.988986 32 C s
476 0.993709 57 C s 26 0.983658 3 C s
326 0.980661 39 C s 411 0.980245 50 C s
176 0.953512 21 C s 561 0.957592 68 C s
Vector 752 Occ=0.000000D+00 E= 4.653948D+00
MO Center= -4.6D-03, 2.2D-02, 2.0D-02, r^2= 8.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.073336 3 C s 711 -1.073249 86 C s
276 -1.014527 33 C s 461 1.011863 56 C s
211 -1.000044 26 C s 526 0.997058 63 C s
111 0.956642 14 C s 626 -0.956528 75 C s
176 0.857564 21 C s 361 -0.853515 44 C s
Vector 753 Occ=0.000000D+00 E= 4.674269D+00
MO Center= -1.8D-03, 1.4D-02, 2.0D-02, r^2= 8.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.107775 3 C s 711 1.106787 86 C s
126 -1.047900 15 C s 611 -1.045897 74 C s
226 1.022141 27 C s 511 1.023826 62 C s
326 -0.972892 39 C s 411 -0.972855 50 C s
311 0.895768 38 C s 426 0.899000 51 C s
Vector 754 Occ=0.000000D+00 E= 4.697397D+00
MO Center= -6.7D-04, 1.1D-02, 2.0D-02, r^2= 8.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.103357 3 C s 261 -1.102547 32 C s
476 1.102643 57 C s 711 -1.102397 86 C s
161 1.086902 20 C s 576 -1.087799 69 C s
361 1.035152 44 C s 376 -1.034103 45 C s
61 -1.004828 8 C s 676 1.004751 81 C s
Vector 755 Occ=0.000000D+00 E= 4.723487D+00
MO Center= 1.5D-03, 8.4D-03, 3.1D-02, r^2= 8.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.199739 21 C s 311 1.195325 38 C s
426 1.196895 51 C s 561 1.200697 68 C s
61 1.165881 8 C s 676 1.166090 81 C s
26 -1.074939 3 C s 711 -1.074479 86 C s
161 -1.024603 20 C s 576 -1.027840 69 C s
Vector 756 Occ=0.000000D+00 E= 4.753097D+00
MO Center= 1.8D-04, -1.3D-01, -3.1D-01, r^2= 8.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.303559 8 C s 211 -1.309019 26 C s
526 1.306218 63 C s 361 1.296343 44 C s
376 -1.295541 45 C s 676 -1.298967 81 C s
226 1.283210 27 C s 511 -1.281985 62 C s
76 -1.259010 9 C s 661 1.255710 80 C s
Vector 757 Occ=0.000000D+00 E= 4.786645D+00
MO Center= 3.2D-03, -1.4D-02, -1.3D-02, r^2= 8.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.491868 33 C s 461 1.491983 56 C s
76 -1.476141 9 C s 661 -1.477899 80 C s
261 -1.450760 32 C s 476 -1.453642 57 C s
61 1.368899 8 C s 676 1.369515 81 C s
111 1.362635 14 C s 626 1.363082 75 C s
Vector 758 Occ=0.000000D+00 E= 4.823125D+00
MO Center= 1.6D-03, -6.2D-03, -5.4D-03, r^2= 8.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.699248 14 C s 626 -1.700629 75 C s
126 -1.687665 15 C s 361 -1.693465 44 C s
376 1.692779 45 C s 611 1.687227 74 C s
76 -1.502149 9 C s 661 1.504305 80 C s
326 1.489668 39 C s 411 -1.489797 50 C s
Vector 759 Occ=0.000000D+00 E= 4.858597D+00
MO Center= 1.2D-03, -4.2D-03, -2.9D-03, r^2= 7.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -1.921220 21 C s 561 -1.920152 68 C s
161 1.895962 20 C s 576 1.896268 69 C s
211 1.864386 26 C s 526 1.862906 63 C s
226 -1.772487 27 C s 511 -1.772407 62 C s
126 -1.744595 15 C s 611 -1.745374 74 C s
Vector 760 Occ=0.000000D+00 E= 4.885607D+00
MO Center= 1.3D-03, -4.1D-03, -2.0D-03, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 2.093810 44 C s 376 -2.093031 45 C s
326 -2.065213 39 C s 411 2.064513 50 C s
311 2.031166 38 C s 426 -2.031527 51 C s
276 -1.945965 33 C s 461 1.946413 56 C s
261 1.880716 32 C s 476 -1.882072 57 C s
EAF file 0: "./15-mer-polyethylene.aoints.0" size=27339522048 bytes
write read awrite aread wait
----- ---- ------ ----- ----
calls: 52146 13 0 677885 677885
data(b): 2.73e+10 6.82e+06 0.00e+00 3.55e+11
time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
rate(mb/s): 0.00e+00 0.00e+00
center of mass
--------------
x = 0.00005951 y = -0.00120816 z = -0.00243855
moments of inertia (a.u.)
------------------
110750.360550457146 34991.153088527295 -17504.808453843187
34991.153088527295 37263.337832035701 43755.673424443259
-17504.808453843187 43755.673424443259 102835.782406047307
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -121.000000 -121.000000 242.000000
1 1 0 0 -0.005775 -0.002888 -0.002888 -0.000000
1 0 1 0 0.009421 0.004711 0.004711 0.000000
1 0 0 1 0.032181 0.016090 0.016090 -0.000000
2 2 0 0 -149.550068 -4336.817326 -4336.817326 8524.084585
2 1 1 0 2.025698 10083.753634 10083.753634 -20165.481570
2 1 0 1 -1.020028 -5044.428910 -5044.428910 10087.837792
2 0 2 0 -153.964726 -25545.971219 -25545.971219 50937.977712
2 0 1 1 2.349697 12622.580941 12622.580941 -25242.812185
2 0 0 2 -150.393076 -6629.062260 -6629.062260 13107.731443
Parallel integral file used 52146 records with 0 large values
-----------------------------------------
Chemical Shielding Tensors (GIAO, in ppm)
-----------------------------------------
0 giaofock schwarz done = 9.09%
0 giaofock schwarz done = 9.09%
Grid integrated density: 242.000052755619
Requested integration accuracy: 0.10E-06
NWChem CPHF Module
------------------
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 2
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 1.000 1.300
2 6.000 2.000
3 6.000 2.000
4 1.000 1.300
5 1.000 1.300
6 1.000 1.300
7 1.000 1.300
8 6.000 2.000
9 6.000 2.000
10 1.000 1.300
11 1.000 1.300
12 1.000 1.300
13 1.000 1.300
14 6.000 2.000
15 6.000 2.000
16 1.000 1.300
17 1.000 1.300
18 1.000 1.300
19 1.000 1.300
20 6.000 2.000
21 6.000 2.000
22 1.000 1.300
23 1.000 1.300
24 1.000 1.300
25 1.000 1.300
26 6.000 2.000
27 6.000 2.000
28 1.000 1.300
29 1.000 1.300
30 1.000 1.300
31 1.000 1.300
32 6.000 2.000
33 6.000 2.000
34 1.000 1.300
35 1.000 1.300
36 1.000 1.300
37 1.000 1.300
38 6.000 2.000
39 6.000 2.000
40 1.000 1.300
41 1.000 1.300
42 1.000 1.300
43 1.000 1.300
44 6.000 2.000
45 6.000 2.000
46 1.000 1.300
47 1.000 1.300
48 1.000 1.300
49 1.000 1.300
50 6.000 2.000
51 6.000 2.000
52 1.000 1.300
53 1.000 1.300
54 1.000 1.300
55 1.000 1.300
56 6.000 2.000
57 6.000 2.000
58 1.000 1.300
59 1.000 1.300
60 1.000 1.300
61 1.000 1.300
62 6.000 2.000
63 6.000 2.000
64 1.000 1.300
65 1.000 1.300
66 1.000 1.300
67 1.000 1.300
68 6.000 2.000
69 6.000 2.000
70 1.000 1.300
71 1.000 1.300
72 1.000 1.300
73 1.000 1.300
74 6.000 2.000
75 6.000 2.000
76 1.000 1.300
77 1.000 1.300
78 1.000 1.300
79 1.000 1.300
80 6.000 2.000
81 6.000 2.000
82 1.000 1.300
83 1.000 1.300
84 1.000 1.300
85 1.000 1.300
86 6.000 2.000
87 6.000 2.000
88 1.000 1.300
89 1.000 1.300
90 1.000 1.300
91 1.000 1.300
92 1.000 1.300
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -10.91264125 25.03921491 -11.69063456 1.300
2 -8.85349755 25.03921491 -11.63862174 2.000
3 -7.84456717 22.61377806 -10.42448413 2.000
4 -8.24826178 26.70224559 -10.58345355 1.300
5 -8.17299966 25.23620940 -13.57362556 1.300
6 -8.52564520 22.41701790 -8.48997542 1.300
7 -5.78477340 22.61383286 -10.37217463 1.300
8 -8.69192408 20.28609107 -11.90087035 2.000
9 -7.68278584 17.86090555 -10.68640393 2.000
10 -8.01189485 20.48324051 -13.83582315 1.300
11 -10.75190683 20.28605516 -11.95181170 1.300
12 -5.62310545 17.86165010 -10.63524338 1.300
13 -8.28797059 16.19771613 -11.74140772 1.300
14 -8.63405878 17.58503390 -7.97811479 2.000
15 -7.62469566 15.15974634 -6.76403954 2.000
16 -10.69385633 17.58544775 -8.02895975 1.300
17 -8.02752288 19.24807970 -6.92335100 1.300
18 -8.23098212 13.49728636 -7.81928899 1.300
19 -8.30457561 14.96243249 -4.82901682 1.300
20 -4.74184308 15.15877502 -6.69320505 2.000
21 -3.73291459 12.73333817 -5.47906933 2.000
22 -4.13530907 16.82189641 -5.63893259 1.300
23 -4.06260942 15.35498149 -8.62873422 1.300
24 -4.41272840 12.53736414 -3.54403527 1.300
25 -1.67308492 12.73269755 -5.42817712 1.300
26 -4.58208753 10.40552079 -6.95420266 2.000
27 -3.57295118 7.98033527 -5.73973813 2.000
28 -3.90332252 10.60188221 -8.88968081 1.300
29 -6.64210618 10.40617841 -7.00372860 1.300
30 -1.51323489 7.98038440 -5.68999487 1.300
31 -4.17943417 6.31705137 -6.79384808 1.300
32 -4.52245345 7.70556533 -3.03071577 2.000
33 -3.51309033 5.28027777 -1.81664241 2.000
34 -6.58228690 7.70667460 -3.08014533 1.300
35 -3.91461931 9.36870372 -1.97684771 1.300
36 -4.12067503 3.61772519 -2.87099613 1.300
37 -4.19170605 5.08375194 0.11890565 1.300
38 -0.63019239 5.27833324 -1.74779025 2.000
39 0.37873798 2.85289639 -0.53365264 2.000
40 -0.02236014 6.94154911 -0.69441163 1.300
41 0.04777704 5.47375169 -3.68384287 1.300
42 -0.29981349 2.65771226 1.40190299 1.300
43 2.43860167 2.85156035 -0.48417961 1.300
44 -0.47225287 0.52495050 -2.00753686 2.000
45 0.53688537 -1.90023501 -0.79307044 2.000
46 0.20524791 0.72052203 -3.94353657 1.300
47 -2.53230364 0.52630355 -2.05564551 1.300
48 2.59663568 -1.90088319 -0.74474448 1.300
49 -0.07089775 -3.56361151 -1.84628843 1.300
50 -0.41084811 -2.17390135 1.91668135 2.000
51 0.59851501 -4.59918891 3.13075660 2.000
52 -2.47071369 -2.17209855 1.86867097 1.300
53 0.19828427 -0.51067225 2.96965557 1.300
54 -0.01036793 -6.26183598 2.07729672 1.300
55 -0.07883649 -4.79492862 5.06682623 1.300
56 3.48146019 -4.60210854 3.19762455 2.000
57 4.49038867 -7.02754539 4.41176216 2.000
58 4.09058879 -2.93880196 4.25010933 1.300
59 4.15816351 -4.40747810 1.26105037 1.300
60 3.81310332 -7.22194339 6.34783935 1.300
61 6.55028449 -7.02957684 4.45981979 1.300
62 3.63758179 -9.35562167 2.93913083 2.000
63 4.64672003 -11.78080529 4.15359725 2.000
64 4.31381835 -9.16083438 1.00260955 1.300
65 1.57749889 -9.35356942 2.89243948 1.300
66 6.70650246 -11.78214889 4.20050592 1.300
67 4.03764056 -13.44427439 3.10127499 1.300
68 3.70075722 -12.05336992 6.86408037 2.000
69 4.71012034 -14.47865748 8.07815373 2.000
70 1.64086141 -12.05086981 6.81748539 1.300
71 4.31118785 -10.39005011 7.91615885 1.300
72 4.09994105 -16.14139526 7.02558958 1.300
73 4.03403496 -14.67360918 10.01474492 1.300
74 7.59311088 -14.48255221 8.14303936 2.000
75 8.60203936 -16.90798906 9.35717697 2.000
76 8.20353772 -12.81915303 9.19462841 1.300
77 8.26854808 -14.28870790 6.20594361 1.300
78 7.92601823 -17.10159716 11.29377572 1.300
79 10.66196730 -16.91071593 9.40381729 1.300
80 7.74741834 -19.23619006 7.88580041 2.000
81 8.75655659 -21.66137558 9.10026494 2.000
82 8.42238878 -19.04219268 5.94875757 1.300
83 5.68730332 -19.23344429 7.84052635 1.300
84 10.81636925 -21.66341459 9.14575820 1.300
85 8.14618076 -23.32493538 8.04883841 1.300
86 7.81236633 -21.93283849 11.81147560 2.000
87 8.82172757 -24.35812605 13.02555085 2.000
88 5.75243651 -21.92964297 11.76629792 1.300
89 8.42409142 -20.26942798 12.86265836 1.300
90 8.21025003 -26.02095453 11.97388243 1.300
91 8.14690831 -24.55229162 14.96266361 1.300
92 10.88103568 -24.36160315 13.07048097 1.300
number of segments per atom = 32
number of points per atom = 32
atom ( nspa, nppa )
----------------------
1 ( 16, 0 ) 0
2 ( 16, 0 ) 0
3 ( 8, 0 ) 0
4 ( 15, 0 ) 0
5 ( 13, 0 ) 0
6 ( 10, 0 ) 0
7 ( 16, 0 ) 0
8 ( 8, 0 ) 0
9 ( 7, 0 ) 0
10 ( 13, 0 ) 0
11 ( 16, 0 ) 0
12 ( 13, 0 ) 0
13 ( 15, 0 ) 0
14 ( 7, 0 ) 0
15 ( 10, 0 ) 0
16 ( 16, 0 ) 0
17 ( 12, 0 ) 0
18 ( 12, 0 ) 0
19 ( 13, 0 ) 0
20 ( 10, 0 ) 0
21 ( 7, 0 ) 0
22 ( 14, 0 ) 0
23 ( 10, 0 ) 0
24 ( 10, 0 ) 0
25 ( 16, 0 ) 0
26 ( 7, 0 ) 0
27 ( 7, 0 ) 0
28 ( 13, 0 ) 0
29 ( 13, 0 ) 0
30 ( 13, 0 ) 0
31 ( 15, 0 ) 0
32 ( 7, 0 ) 0
33 ( 10, 0 ) 0
34 ( 16, 0 ) 0
35 ( 12, 0 ) 0
36 ( 12, 0 ) 0
37 ( 13, 0 ) 0
38 ( 10, 0 ) 0
39 ( 7, 0 ) 0
40 ( 14, 0 ) 0
41 ( 10, 0 ) 0
42 ( 10, 0 ) 0
43 ( 16, 0 ) 0
44 ( 7, 0 ) 0
45 ( 7, 0 ) 0
46 ( 13, 0 ) 0
47 ( 13, 0 ) 0
48 ( 13, 0 ) 0
49 ( 15, 0 ) 0
50 ( 7, 0 ) 0
51 ( 10, 0 ) 0
52 ( 16, 0 ) 0
53 ( 12, 0 ) 0
54 ( 12, 0 ) 0
55 ( 13, 0 ) 0
56 ( 10, 0 ) 0
57 ( 7, 0 ) 0
58 ( 14, 0 ) 0
59 ( 10, 0 ) 0
60 ( 10, 0 ) 0
61 ( 16, 0 ) 0
62 ( 7, 0 ) 0
63 ( 7, 0 ) 0
64 ( 13, 0 ) 0
65 ( 13, 0 ) 0
66 ( 13, 0 ) 0
67 ( 15, 0 ) 0
68 ( 7, 0 ) 0
69 ( 10, 0 ) 0
70 ( 16, 0 ) 0
71 ( 12, 0 ) 0
72 ( 12, 0 ) 0
73 ( 13, 0 ) 0
74 ( 10, 0 ) 0
75 ( 7, 0 ) 0
76 ( 14, 0 ) 0
77 ( 10, 0 ) 0
78 ( 10, 0 ) 0
79 ( 16, 0 ) 0
80 ( 8, 0 ) 0
81 ( 7, 0 ) 0
82 ( 13, 0 ) 0
83 ( 13, 0 ) 0
84 ( 16, 0 ) 0
85 ( 15, 0 ) 0
86 ( 7, 0 ) 0
87 ( 15, 0 ) 0
88 ( 16, 0 ) 0
89 ( 12, 0 ) 0
90 ( 15, 0 ) 0
91 ( 13, 0 ) 0
92 ( 16, 0 ) 0
number of -cosmo- surface points = 1084
molecular surface = 589.801 angstrom**2
molecular volume = 314.324 angstrom**3
G(cav/disp) = 3.809 kcal/mol
...... end of -cosmo- initialization ......
scftype = RHF
nclosed = 121
nopen = 0
variables = 77319
# of vectors = 3
tolerance = 0.10D-03
level shift = 0.00D+00
max iterations = 50
max subspace = 30
Integral file = ./15-mer-polyethylene.aoints.0
Record size in doubles = 65536 No. of integs per rec = 32766
Max. records in memory = 0 Max. records in file = 6923901
No. of bits per label = 16 No. of bits per value = 64
#quartets = 1.403D+08 #integrals = 1.706D+09 #direct = 0.0% #cached =100.0%
Grid integrated density: 242.000052755619
Requested integration accuracy: 0.10E-06
SCF residual: 1.2791498350092648E-005
Iterative solution of linear equations
No. of variables 77319
No. of equations 3
Maximum subspace 30
Iterations 50
Convergence 1.0D-04
Start time 9081.8
iter nsub residual time
---- ------ -------- ---------
1 3 1.17D+00 9536.9
2 6 2.82D-02 9988.7
3 9 7.91D-04 10443.7
4 12 3.04D-05 10897.2
EAF file 1: "./15-mer-polyethylene.aoints.0" size=27306491904 bytes
write read awrite aread wait
----- ---- ------ ----- ----
calls: 52083 0 0 0 0
data(b): 2.73e+10 0.00e+00 0.00e+00 0.00e+00
time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
rate(mb/s): 0.00e+00 0.00e+00
Parallel integral file used 52083 records with 0 large values
Wrote CPHF data to ./15-mer-polyethylene.shieldcphf
Calc. par tensor-> nonrel
------------------------------------------------------------------------
get_dia: nga_create failed g_h11 all 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
118: task dft property
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:get_dia: nga_create failed g_h11 all:Received an Error in Communication
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
|