Chitin NW - Out

argument 1 = NoName.
nw
Northwest Computational Chemistry Package (NWChem) 6.3

-----------------------------------------------------Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2012
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
program
date
= emsim4
= nwchem
= Thu Nov 27 14:10:04 2014
compiled
source
nwchem branch
nwchem revision
ga revision
input
prefix
data base
status
nproc
time left
=
=
=
=
=
=
=
=
=
=
=
Wed_Jul_10_05:55:44_2013
/build/buildd/nwchem-6.3
6.3
24277
10379
NoName.nw
NoName.
./NoName.db
startup
1
-1s
Memory information
-----------------heap
13107201 doubles =
100.0 Mbytes
stack
global
total
verify
hardfail
= 13107201 doubles =
= 26214400 doubles =
= 52428802 doubles =
= yes
= no
100.0 Mbytes
200.0 Mbytes (distinct from heap & stack)
400.0 Mbytes
Directory information
--------------------0 permanent = .
0 scratch = .
NWChem Input Module

-------------------
Scaling coordinates for geometry "geometry" by 1.889725989

(inverse scale = 0.529177249)
C1 symmetry detected
-----auto-z
-----autoz: The atoms group into disjoint clusters
cluster 1:
1
2
3
4
5
6
7
8
9 10
12 13 14 15 16 17 18 19 20 21
23 24 25 26 27 28 29 30 32 33
35 37 38 40 41 42 43 44 46 47
49 50 51 52 53
cluster 2: 31
cluster 3: 36
cluster 4: 39
cluster 5: 45
Connecting clusters 1 2 via atoms 21 31 r = 1.52
Clusters 4 5 closest atoms are 39 45 r = 3.05 ... close
autoz: regenerating connections with new bonds
11
22
34
48
but too far?
Geometry "geometry" -> ""

------------------------Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No.
---1
2
3
4
5
6
Tag
Charge
X
Y
Z
---------------- ---------- -------------- -------------- -------------C
6.0000
-1.89718562
-3.41795295
1.03828883
C
6.0000
-0.64233008
-3.28144147
1.91464253
C
6.0000
0.41601415
-2.39910489
1.20560500
C
6.0000
-2.21533332
-2.19170548
0.16441639
C
6.0000
-0.33785145
-1.20608908
0.54561823
C
6.0000
0.05839059
0.75300861
-0.19938103
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
C
C
C
C
C
C
C
C
C
O
O
O
O
O
O
O
O
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
6.0000
6.0000
6.0000
6.0000
6.0000
6.0000
6.0000
6.0000
6.0000
8.0000
8.0000
8.0000
8.0000
8.0000
8.0000
8.0000
8.0000
8.0000
6.0000
7.0000
7.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
0.46992805
0.62640402
0.02036942
-0.15773722
0.31719769
-3.23095168
2.31275597
2.86446425
0.33408176
0.47219265
-1.21901267
0.26431607
-1.53632107
3.05341689
-3.94219299
1.26850138
-0.24529494
1.68584239
-0.37562948
0.37263256
1.00188611
-2.57789958
-3.85983029
-2.68070233
-3.47852619
2.64015614
2.29026373
3.93087846
0.45789037
1.21425800
-0.94675103
-0.25884856
2.10337563
-0.51174072
0.07267909
1.70782246
-1.02999438
-0.91438133
2.51776188
0.01134503
1.30822180
0.28831126
-0.28952790
1.33506250
-1.23215234
-2.69097237
1.18456625
1.87255697
1.20022894
3.29456309
3.18640840
6.58946511
-2.61724346
-2.96288837
-3.80382609
0.09246129
-0.35606799
-1.58080450
2.31415948
5.51723812
-2.18806806
-1.69279071
-0.69537881
-4.34041488
1.92556200
5.40557946
4.29482310
-3.12381636
-4.26485446
-3.42645460
-2.98441277
-0.25076544
-4.85198593
-3.58223987
-3.63173184
-3.77092789
-4.48634018
-2.67473368
4.23157513
-1.09749136
-0.47675818
0.51689684
1.25333457
0.72474799
-0.74184660
0.64781559
1.64074235
4.27783714
7.43783427
6.91763891
6.34061987
3.24488154
-1.48221831
-2.01980784
Atomic Mass
----------C
O
N
H
12.000000
15.994910
14.003070
1.007825
Effective nuclear repulsion energy (a.u.)

Nuclear Dipole moment (a.u.)
2914.4437850758
0.77590691
-1.57448057
-1.26979767
0.26256578
1.56300585
-0.89099682
-0.00432587
-1.14951875
-2.58900932
0.15611513
-0.25576464
-1.99613021
0.50021020
0.60253014
-1.27936344
-2.72373109
2.39985246
0.98343986
0.89765073
0.80423217
0.23171297
1.12367817
-0.51987700
-1.75726707
-1.10277059
-0.95190116
-2.04911054
-1.29493343
-0.32081386
2.81683346
2.76738603
-1.75145781
-1.51246051
-2.20310411
-3.55827907
-1.44938229
-0.25260100
1.34577721
0.95274670
1.73708583
1.18424723
0.87931199
2.40691681
1.86312823
0.43639041
0.84146927
1.87896251
---------------------------X
Y
Z
---------------- ---------------- ----------------0.0000000000
-0.0000000000
0.0000000000
Z-matrix (autoz)
-------Units are Angstrom for bonds and degrees for angles
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
Type
Name
I
J
K
L
M
Value
----------- -------- ----- ----- ----- ----- ----- ---------Stretch
1
2
1.53665
Stretch
1
4
1.53901
Stretch
1
28
1.08991
Stretch
2
3
1.54963
Stretch
2
23
1.23065
Stretch
2
37
1.08993
Stretch
3
5
1.55794
Stretch
3
27
1.34793
Stretch
3
53
1.08993
Stretch
4
12
1.52527
Stretch
4
17
1.24194
Stretch
4
52
1.08996
Stretch
5
16
1.23710
Stretch
5
17
1.24863
Stretch
5
44
1.09003
Stretch
6
7
1.54076
Stretch
6
8
1.55356
Stretch
6
16
1.23599
Stretch
6
43
1.09005
Stretch
7
10
1.54392
Stretch
7
24
1.23464
Stretch
7
46
1.08991
Stretch
8
15
1.53032
Stretch
8
18
1.24488
Stretch
8
42
1.08992
Stretch
9
10
1.54647
Stretch
9
18
1.24429
Stretch
9
38
1.08993
Stretch
10
26
1.34286
Stretch
10
51
1.08995
Stretch
11
25
1.52456
Stretch
11
48
1.08995
Stretch
11
49
1.08995
Stretch
11
50
1.08998
Stretch
12
21
1.22935
Stretch
12
29
1.08997
Stretch
12
30
1.08996
Stretch
13
14
1.52415
Stretch
13
20
1.23175
Stretch
13
27
1.34164
Stretch
14
32
1.08996
Stretch
14
33
1.08999
Stretch
14
34
1.08995
Stretch
15
22
1.22963
Stretch
15
40
1.09011
Stretch
15
41
1.08994
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
19
21
22
23
24
25
26
27
1
1
1
1
1
1
2
2
2
2
2
2
3
3
3
3
3
3
3
4
4
4
4
4
5
5
5
6
6
6
6
6
6
7
7
7
7
7
7
7
8
8
8
8
8
8
9
9
10
10
10
10
25
31
39
36
45
26
47
35
2
2
2
4
4
4
1
1
3
3
3
23
2
2
5
5
5
27
27
1
12
12
12
17
3
3
16
7
7
7
8
8
8
6
6
6
10
10
10
24
6
6
15
15
15
18
10
10
7
7
9
9
3
23
37
12
17
52
4
28
5
27
53
36
23
37
16
17
44
13
35
28
21
29
30
5
27
53
6
10
24
46
15
18
42
8
16
43
9
26
51
45
16
43
22
40
41
9
26
51
24
46
18
38
1.23192
1.52499
1.52509
1.52495
1.52501
1.34254
1.00996
1.00994
110.32605
114.32233
105.51928
107.95401
114.72083
104.84147
114.95176
122.30158
107.41976
108.74192
113.39435
119.92998
116.74482
103.40250
110.04128
112.55446
105.72967
119.16332
120.37477
122.31005
113.20557
110.83680
107.92528
119.77622
108.41848
109.65988
119.20218
107.41505
113.61859
106.93574
107.97341
116.81043
105.97400
104.68180
112.36633
108.44748
110.00815
114.06241
113.16445
119.86050
112.98465
109.22691
113.03391
106.94841
110.70045
124.35701
107.24602
105.53343
114.81757
107.64782
123.08507
117.93750
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
10
10
11
11
12
12
12
13
13
13
13
14
14
15
15
15
16
16
16
17
17
18
18
19
20
21
21
22
22
23
24
25
25
25
25
26
27
29
32
32
33
40
48
48
49
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
26
26
25
25
4
4
21
14
14
14
27
13
13
8
8
22
5
5
6
4
5
8
9
25
13
12
12
15
15
2
7
11
11
11
26
10
3
12
14
14
14
15
11
11
11
2
2
2
2
4
4
4
4
1
1
1
3
3
3
3
25
47
19
26
17
52
31
32
33
34
35
20
27
18
42
39
17
44
43
52
44
42
38
26
27
29
30
40
41
37
46
48
49
50
47
51
53
30
33
34
34
41
49
50
50
3
3
3
23
12
12
12
17
4
4
4
5
5
5
27
5
27
53
36
21
29
30
5
12
17
52
16
17
44
13
119.39649
120.24916
119.90618
114.80686
115.93187
108.71467
119.90635
108.65465
108.49768
111.54843
120.45730
119.97296
114.81479
111.56934
107.51120
119.86235
117.78896
106.54766
108.96933
103.88958
103.04361
106.49118
118.01078
125.28643
125.19029
109.39279
107.11623
107.08871
109.53141
105.10777
105.97784
108.57975
108.58723
111.54669
120.26757
106.30284
109.08566
108.16703
103.69316
112.17125
111.91377
109.39407
103.68383
112.03461
112.04741
41.24834
-75.89009
162.57588
156.37759
152.66081
29.31295
-88.96456
-52.59900
164.99897
34.06069
-79.22946
169.00243
-57.45659
54.31254
-142.89780
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
2
3
3
3
3
3
3
3
4
4
4
4
4
5
5
5
5
5
5
5
5
5
6
6
6
6
6
6
6
6
6
6
7
7
7
7
7
7
7
8
8
8
8
8
8
9
9
9
9
9
9
10
10
10
10
10
11
12
13
14
3
2
2
2
5
5
27
27
1
1
12
17
17
3
3
3
3
16
16
16
17
17
7
7
7
7
8
8
8
8
16
16
6
6
6
10
10
10
10
6
6
6
15
18
18
10
10
10
10
18
18
7
7
7
26
26
25
4
27
13
27
1
1
23
16
17
13
13
2
2
21
5
5
2
2
27
27
6
6
6
4
4
10
10
10
24
15
15
15
18
5
5
8
8
8
9
9
26
26
7
7
7
22
9
9
7
7
26
26
8
8
6
6
24
25
25
26
1
3
27
35
4
28
36
6
4
14
20
23
37
31
16
44
23
37
13
35
7
8
43
12
52
9
26
51
45
22
40
41
9
17
44
15
18
42
18
38
25
47
10
24
46
39
10
38
24
46
25
47
15
42
16
43
45
11
19
47
28
53
35
37.87950
-32.27677
155.14764
25.48595
-168.57067
66.29239
-178.48452
-0.19869
-166.23013
78.78648
21.18902
-164.04026
-47.13238
173.97528
-71.18347
100.60258
-78.62012
110.99392
-130.82643
-9.22237
-179.55604
61.24999
-43.71374
-164.25397
74.04784
-31.80047
-94.56308
23.04219
142.13693
33.26229
60.60436
-54.40189
176.51979
-56.82621
61.56538
19.33171
-172.15563
-152.77167
23.85030
59.64222
-68.47499
174.96056
37.27452
-13.43151
178.06374
83.70741
-158.55846
85.15699
-98.22103
158.12074
-84.84909
-177.38000
-56.86209
-156.00185
178.41296
-1.32056
1.79162
-22.42613
-18.76757
0.73753
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
15
15
16
16
16
16
16
16
17
17
17
17
17
17
18
18
18
18
18
18
19
19
19
19
20
20
20
20
21
22
23
23
23
24
24
24
25
26
26
26
26
26
27
27
27
27
27
28
28
29
29
30
30
35
36
37
38
39
39
40
8
8
5
5
6
6
6
6
4
4
4
4
5
5
8
8
8
8
9
9
25
25
25
25
13
13
13
13
12
15
2
2
2
7
7
7
26
10
10
25
25
25
3
3
13
13
13
1
1
12
12
12
12
27
23
2
9
22
22
15
6
6
3
3
7
7
8
8
1
12
12
12
3
3
6
15
15
15
10
10
11
11
11
26
14
14
14
27
4
8
1
3
3
6
10
10
10
7
9
11
11
11
2
5
14
14
14
2
4
4
21
4
21
3
2
3
10
15
15
8
16
43
27
53
24
46
18
42
28
21
29
30
27
53
43
22
40
41
26
51
48
49
50
47
32
33
34
35
52
42
28
27
53
43
26
51
51
46
38
48
49
50
37
44
32
33
34
37
52
52
31
52
31
53
37
53
51
40
41
42
53.94323
-67.51547
-73.64799
45.36072
54.50280
-62.06165
-179.40278
-61.01119
-153.36441
-77.06953
159.58262
41.30511
59.89299
178.90171
59.13852
135.78466
-106.61007
12.48467
143.89989
-103.06111
-56.22867
55.87891
179.83586
-177.94190
125.75135
-122.13757
1.58862
179.02336
39.45348
19.37405
21.19428
56.83686
-64.69718
175.02070
-36.83281
-158.53100
-27.35942
80.90132
-47.58744
124.02226
-123.87015
0.08680
171.67810
171.66212
-55.86580
56.24528
179.97148
-93.78911
93.34544
-83.89438
145.32858
157.82811
-97.65391
162.00973
-88.39851
50.14407
65.45155
-80.24848
161.21845
136.97931
287
288
289
290
291
292
293
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
41
42
43
44
45
46
47
15
8
6
5
24
7
26
8
6
7
3
7
10
10
42
43
46
53
46
51
51
-103.92595
177.53011
58.45626
-69.32916
85.32308
-40.79687
149.26256
XYZ format geometry

------------------53
geometry
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
O
O
O
O
O
O
O
O
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
-1.89718562
-0.64233008
0.41601415
-2.21533332
-0.33785145
0.05839059
0.46992805
0.62640402
0.02036942
-0.15773722
0.31719769
-3.23095168
2.31275597
2.86446425
0.33408176
0.47219265
-1.21901267
0.26431607
-1.53632107
3.05341689
-3.94219299
1.26850138
-0.24529494
1.68584239
-0.37562948
0.37263256
1.00188611
-2.57789958
-3.85983029
-2.68070233
-3.47852619
2.64015614
2.29026373
3.93087846
0.45789037
1.21425800
-0.94675103
-0.25884856
2.10337563
-0.51174072
0.07267909
1.70782246
-1.02999438
-0.91438133
2.51776188
0.01134503
1.30822180
-3.41795295
-3.28144147
-2.39910489
-2.19170548
-1.20608908
0.75300861
1.87255697
1.20022894
3.29456309
3.18640840
6.58946511
-2.61724346
-2.96288837
-3.80382609
0.09246129
-0.35606799
-1.58080450
2.31415948
5.51723812
-2.18806806
-1.69279071
-0.69537881
-4.34041488
1.92556200
5.40557946
4.29482310
-3.12381636
-4.26485446
-3.42645460
-2.98441277
-0.25076544
-4.85198593
-3.58223987
-3.63173184
-3.77092789
-4.48634018
-2.67473368
4.23157513
-1.09749136
-0.47675818
0.51689684
1.25333457
0.72474799
-0.74184660
0.64781559
1.64074235
4.27783714
1.03828883
1.91464253
1.20560500
0.16441639
0.54561823
-0.19938103
0.77590691
-1.57448057
-1.26979767
0.26256578
1.56300585
-0.89099682
-0.00432587
-1.14951875
-2.58900932
0.15611513
-0.25576464
-1.99613021
0.50021020
0.60253014
-1.27936344
-2.72373109
2.39985246
0.98343986
0.89765073
0.80423217
0.23171297
1.12367817
-0.51987700
-1.75726707
-1.10277059
-0.95190116
-2.04911054
-1.29493343
-0.32081386
2.81683346
2.76738603
-1.75145781
-1.51246051
-2.20310411
-3.55827907
-1.44938229
-0.25260100
1.34577721
0.95274670
1.73708583
1.18424723
H
H
H
H
H
H
0.28831126
-0.28952790
1.33506250
-1.23215234
-2.69097237
1.18456625
7.43783427
6.91763891
6.34061987
3.24488154
-1.48221831
-2.01980784
0.87931199
2.40691681
1.86312823
0.43639041
0.84146927
1.87896251
==============================================================================
internuclear distances
-----------------------------------------------------------------------------center one
|
center two
| atomic units | angstroms
-----------------------------------------------------------------------------2 C
| 1 C
|
2.90385 |
1.53665
3 C
| 2 C
|
2.92837 |
1.54963
4 C
| 1 C
|
2.90831 |
1.53901
5 C
| 3 C
|
2.94408 |
1.55794
7 C
| 6 C
|
2.91161 |
1.54076
8 C
| 6 C
|
2.93580 |
1.55356
10 C
| 7 C
|
2.91759 |
1.54392
10 C
| 9 C
|
2.92240 |
1.54647
12 C
| 4 C
|
2.88235 |
1.52527
14 C
| 13 C
|
2.88022 |
1.52415
15 C
| 8 C
|
2.89188 |
1.53032
16 O
| 5 C
|
2.33778 |
1.23710
16 O
| 6 C
|
2.33567 |
1.23599
17 O
| 4 C
|
2.34692 |
1.24194
17 O
| 5 C
|
2.35956 |
1.24863
18 O
| 8 C
|
2.35249 |
1.24488
18 O
| 9 C
|
2.35137 |
1.24429
20 O
| 13 C
|
2.32766 |
1.23175
21 O
| 12 C
|
2.32314 |
1.22935
22 O
| 15 C
|
2.32366 |
1.22963
23 O
| 2 C
|
2.32558 |
1.23065
24 O
| 7 C
|
2.33312 |
1.23464
25 C
| 11 C
|
2.88101 |
1.52456
25 C
| 19 O
|
2.32799 |
1.23192
26 N
| 10 C
|
2.53764 |
1.34286
26 N
| 25 C
|
2.53703 |
1.34254
27 N
| 3 C
|
2.54722 |
1.34793
27 N
| 13 C
|
2.53533 |
1.34164
28 H
| 1 C
|
2.05963 |
1.08991
29 H
| 12 C
|
2.05975 |
1.08997
30 H
| 12 C
|
2.05972 |
1.08996
32 H
| 14 C
|
2.05972 |
1.08996
33 H
| 14 C
|
2.05978 |
1.08999
34 H
| 14 C
|
2.05972 |
1.08995
35 H
| 27 N
|
1.90850 |
1.00994
37 H
| 2 C
|
2.05966 |
1.08993
38 H
| 9 C
|
2.05967 |
1.08993
40 H
| 15 C
|
2.06002 |
1.09011
41 H
| 15 C
|
2.05968 |
1.08994
42 H
| 8 C
|
2.05966 |
1.08992
43 H
| 6 C
|
2.05990 |
1.09005
44 H
| 5 C
|
2.05986 |
1.09003
46 H
| 7 C
|
2.05963 |
1.08991
47 H
| 26 N
|
1.90856 |
1.00996
48 H
| 11 C
|
2.05972 |
1.08996
49 H
| 11 C
|
2.05971 |
1.08995
50 H
| 11 C
|
2.05975 |
1.08998
51 H
| 10 C
|
2.05972 |
1.08996
52 H
| 4 C
|
2.05972 |
1.08996
53 H
| 3 C
|
2.05967 |
1.08993
-----------------------------------------------------------------------------number of included internuclear distances:
50
==============================================================================
==============================================================================
internuclear angles
-----------------------------------------------------------------------------center 1
|
center 2
|
center 3
| degrees
-----------------------------------------------------------------------------2 C
| 1 C
| 4 C
| 114.95
2 C
| 1 C
| 28 H
| 122.30
4 C
| 1 C
| 28 H
| 122.31
1 C
| 2 C
| 3 C
| 110.33
1 C
| 2 C
| 23 O
| 114.32
1 C
| 2 C
| 37 H
| 105.52
3 C
| 2 C
| 23 O
| 116.74
3 C
| 2 C
| 37 H
| 103.40
23 O
| 2 C
| 37 H
| 105.11
2 C
| 3 C
| 5 C
| 107.42
2 C
| 3 C
| 27 N
| 108.74
2 C
| 3 C
| 53 H
| 113.39
5 C
| 3 C
| 27 N
| 108.42
5 C
| 3 C
| 53 H
| 109.66
27 N
| 3 C
| 53 H
| 109.09
1 C
| 4 C
| 12 C
| 107.95
1 C
| 4 C
| 17 O
| 114.72
1 C
| 4 C
| 52 H
| 104.84
12 C
| 4 C
| 17 O
| 115.93
12 C
| 4 C
| 52 H
| 108.71
17 O
| 4 C
| 52 H
| 103.89
3 C
| 5 C
| 16 O
| 110.04
3 C
| 5 C
| 17 O
| 112.55
3 C
| 5 C
| 44 H
| 105.73
16 O
| 5 C
| 17 O
| 117.79
16 O
| 5 C
| 44 H
| 106.55
17 O
| 5 C
| 44 H
| 103.04
7 C
| 6 C
| 8 C
| 104.68
7 C
| 6 C
| 16 O
| 112.37
7 C
| 6 C
| 43 H
| 108.45
8 C
| 6 C
| 16 O
| 112.98
8 C
| 6 C
| 43 H
| 109.23
16 O
| 6 C
| 43 H
| 108.97
6 C
| 7 C
| 10 C
| 107.42
6 C
| 7 C
| 24 O
| 113.62
6 C
| 7 C
| 46 H
| 106.94
10 C
| 7 C
| 24 O
| 114.82
10 C
| 7 C
| 46 H
| 107.65
24 O
| 7 C
| 46 H
| 105.98
6 C
| 8 C
| 15 C
| 107.97
6 C
| 8 C
| 18 O
| 116.81
6 C
| 8 C
| 42 H
| 105.97
15 C
| 8 C
| 18 O
| 111.57
15 C
| 8 C
| 42 H
| 107.51
18 O
| 8 C
| 42 H
| 106.49
10 C
| 9 C
| 18 O
| 123.09
10 C
| 9 C
| 38 H
| 117.94
18 O
| 9 C
| 38 H
| 118.01
7 C
| 10 C
| 9 C
| 110.01
7 C
| 10 C
| 26 N
| 114.06
7 C
| 10 C
| 51 H
| 113.16
9 C
| 10 C
| 26 N
| 107.25
9 C
| 10 C
| 51 H
| 105.53
26 N
| 10 C
| 51 H
| 106.30
25 C
| 11 C
| 48 H
| 108.58
25 C
| 11 C
| 49 H
| 108.59
25 C
| 11 C
| 50 H
| 111.55
48 H
| 11 C
| 49 H
| 103.68
48 H
| 11 C
| 50 H
| 112.03
49 H
| 11 C
| 50 H
| 112.05
4 C
| 12 C
| 21 O
| 113.21
4 C
| 12 C
| 29 H
| 110.84
4 C
| 12 C
| 30 H
| 107.93
21 O
| 12 C
| 29 H
| 109.39
21 O
| 12 C
| 30 H
| 107.12
29 H
| 12 C
| 30 H
| 108.17
14 C
| 13 C
| 20 O
| 119.97
14 C
| 13 C
| 27 N
| 114.81
20 O
| 13 C
| 27 N
| 125.19
13 C
| 14 C
| 32 H
| 108.65
13 C
| 14 C
| 33 H
| 108.50
13 C
| 14 C
| 34 H
| 111.55
32 H
| 14 C
| 33 H
| 103.69
32 H
| 14 C
| 34 H
| 112.17
33 H
| 14 C
| 34 H
| 111.91
8 C
| 15 C
| 22 O
| 113.03
8 C
| 15 C
| 40 H
| 106.95
8 C
| 15 C
| 41 H
| 110.70
22 O
| 15 C
| 40 H
| 107.09
22 O
| 15 C
| 41 H
| 109.53
40 H
| 15 C
| 41 H
| 109.39
5 C
| 16 O
| 6 C
| 119.20
4 C
| 17 O
| 5 C
| 119.78
8 C
| 18 O
| 9 C
| 124.36
11 C
| 25 C
| 19 O
| 119.91
11 C
| 25 C
| 26 N
| 114.81
19 O
| 25 C
| 26 N
| 125.29
10 C
| 26 N
| 25 C
| 119.40
10 C
| 26 N
| 47 H
| 120.25
25 C
| 26 N
| 47 H
| 120.27
3 C
| 27 N
| 13 C
| 119.16
3 C
| 27 N
| 35 H
| 120.37
13 C
| 27 N
| 35 H
| 120.46
-----------------------------------------------------------------------------number of included internuclear angles:
93
==============================================================================
Summary of "ao basis" -> "" (spherical)

-----------------------------------------------------------------------------Tag
Description
Shells Functions and Types
---------------- ------------------------------ ------ --------------------*
6-31G
on all atoms
NWChem Geometry Optimization

---------------------------maximum gradient threshold
(gmax)
rms gradient threshold
(grms)
maximum cartesian step threshold (xmax)
rms cartesian step threshold
(xrms)
fixed trust radius
(trust)
maximum step size to saddle
(sadstp)
energy precision
(eprec)
maximum number of steps
(nptopt)
initial hessian option
(inhess)
line search option
(linopt)
hessian update option
(modupd)
saddle point option
(modsad)
initial eigen-mode to follow
(moddir)
initial variable to follow
(vardir)
follow first negative mode
(firstneg)
apply conjugacy
(opcg)
source of zmatrix
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
0.000450
0.000300
0.001800
0.001200
0.300000
0.100000
1.0D-07
20
0
1
1
0
0
0
T
F
autoz
------------------Energy Minimization
------------------Names of Z-matrix variables
1
2
6
7
11
12
16
17
21
22
26
27
31
32
36
37
41
42
46
47
51
52
56
57
61
62
66
67
71
72
76
77
81
82
86
87
91
92
96
97
101
102
106
107
111
112
116
117
121
122
126
127
131
132
136
137
3
8
13
18
23
28
33
38
43
48
53
58
63
68
73
78
83
88
93
98
103
108
113
118
123
128
133
138
4
9
14
19
24
29
34
39
44
49
54
59
64
69
74
79
84
89
94
99
104
109
114
119
124
129
134
139
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
105
110
115
120
125
130
135
140
141
146
151
156
161
166
171
176
181
186
191
196
201
206
211
216
221
226
231
236
241
246
251
256
261
266
271
276
281
286
291
142
147
152
157
162
167
172
177
182
187
192
197
202
207
212
217
222
227
232
237
242
247
252
257
262
267
272
277
282
287
292
143
148
153
158
163
168
173
178
183
188
193
198
203
208
213
218
223
228
233
238
243
248
253
258
263
268
273
278
283
288
293
144
149
154
159
164
169
174
179
184
189
194
199
204
209
214
219
224
229
234
239
244
249
254
259
264
269
274
279
284
289
145
150
155
160
165
170
175
180
185
190
195
200
205
210
215
220
225
230
235
240
245
250
255
260
265
270
275
280
285
290
Variables with the same non-blank name are constrained to be equal

Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
-------Step 0
-------Geometry "geometry" -> "geometry"
--------------------------------Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No.
---1
2
3
4
5
6
7
8
9
10
Tag
Charge
X
Y
Z
---------------- ---------- -------------- -------------- -------------C
6.0000
-1.89718562
-3.41795295
1.03828883
C
6.0000
-0.64233008
-3.28144147
1.91464253
C
6.0000
0.41601415
-2.39910489
1.20560500
C
6.0000
-2.21533332
-2.19170548
0.16441639
C
6.0000
-0.33785145
-1.20608908
0.54561823
C
6.0000
0.05839059
0.75300861
-0.19938103
C
6.0000
0.46992805
1.87255697
0.77590691
C
6.0000
0.62640402
1.20022894
-1.57448057
C
6.0000
0.02036942
3.29456309
-1.26979767
C
6.0000
-0.15773722
3.18640840
0.26256578
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
C
C
C
C
C
O
O
O
O
O
O
O
O
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
6.0000
6.0000
6.0000
6.0000
6.0000
8.0000
8.0000
8.0000
8.0000
8.0000
8.0000
8.0000
8.0000
8.0000
6.0000
7.0000
7.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
0.31719769
-3.23095168
2.31275597
2.86446425
0.33408176
0.47219265
-1.21901267
0.26431607
-1.53632107
3.05341689
-3.94219299
1.26850138
-0.24529494
1.68584239
-0.37562948
0.37263256
1.00188611
-2.57789958
-3.85983029
-2.68070233
-3.47852619
2.64015614
2.29026373
3.93087846
0.45789037
1.21425800
-0.94675103
-0.25884856
2.10337563
-0.51174072
0.07267909
1.70782246
-1.02999438
-0.91438133
2.51776188
0.01134503
1.30822180
0.28831126
-0.28952790
1.33506250
-1.23215234
-2.69097237
1.18456625
6.58946511
-2.61724346
-2.96288837
-3.80382609
0.09246129
-0.35606799
-1.58080450
2.31415948
5.51723812
-2.18806806
-1.69279071
-0.69537881
-4.34041488
1.92556200
5.40557946
4.29482310
-3.12381636
-4.26485446
-3.42645460
-2.98441277
-0.25076544
-4.85198593
-3.58223987
-3.63173184
-3.77092789
-4.48634018
-2.67473368
4.23157513
-1.09749136
-0.47675818
0.51689684
1.25333457
0.72474799
-0.74184660
0.64781559
1.64074235
4.27783714
7.43783427
6.91763891
6.34061987
3.24488154
-1.48221831
-2.01980784
Atomic Mass
----------C
O
N
H
12.000000
15.994910
14.003070
1.007825
2914.4437850758

---------------------------X
Y
Z
---------------- ---------------- ----------------0.0000000000
-0.0000000000
0.0000000000
1.56300585
-0.89099682
-0.00432587
-1.14951875
-2.58900932
0.15611513
-0.25576464
-1.99613021
0.50021020
0.60253014
-1.27936344
-2.72373109
2.39985246
0.98343986
0.89765073
0.80423217
0.23171297
1.12367817
-0.51987700
-1.75726707
-1.10277059
-0.95190116
-2.04911054
-1.29493343
-0.32081386
2.81683346
2.76738603
-1.75145781
-1.51246051
-2.20310411
-3.55827907
-1.44938229
-0.25260100
1.34577721
0.95274670
1.73708583
1.18424723
0.87931199
2.40691681
1.86312823
0.43639041
0.84146927
1.87896251
Basis "ao basis" -> "ao basis" (spherical)

----C (Carbon)
---------1
1
1
1
1
1
S
S
S
S
S
S
Exponent
-------------3.04752490E+03
4.57369510E+02
1.03948690E+02
2.92101550E+01
9.28666300E+00
3.16392700E+00
Coefficients
--------------------------------------------------------0.001835
0.014037
0.068843
0.232184
0.467941
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
O (Oxygen)
---------1
1
1
1
1
1
S
S
S
S
S
S
Exponent
-------------5.48467170E+03
8.25234950E+02
1.88046960E+02
5.29645000E+01
1.68975700E+01
5.79963530E+00
Coefficients
--------------------------------------------------------0.001831
0.013950
0.068445
0.232714
0.470193
0.358521
2 S 1.55396160E+01 -0.110778
2 S 3.59993360E+00 -0.148026
2 S 1.01376180E+00 1.130767
3 P 1.55396160E+01 0.070874
3 P 3.59993360E+00 0.339753
3 P 1.01376180E+00 0.727159
4 S 2.70005800E-01 1.000000
5 P 2.70005800E-01 1.000000
N (Nitrogen)
-----------Exponent
-------------1 S 4.17351100E+03
1 S 6.27457900E+02
1 S 1.42902100E+02
1 S 4.02343300E+01
1 S 1.28202100E+01
1 S 4.39043700E+00
Coefficients
--------------------------------------------------------0.001835
0.013995
0.068587
0.232241
0.469070
0.360455
2 S 1.16263580E+01 -0.114961
2 S 2.71628000E+00 -0.169118
2 S 7.72218000E-01 1.145852
3 P 1.16263580E+01 0.067580
3 P 2.71628000E+00 0.323907
3 P 7.72218000E-01 0.740895
4 S 2.12031300E-01 1.000000
5 P 2.12031300E-01 1.000000
H (Hydrogen)
-----------Exponent
-------------1 S 1.87311370E+01
1 S 2.82539370E+00
1 S 6.40121700E-01
Coefficients
--------------------------------------------------------0.033495
0.234727
0.813757
2 S 1.61277800E-01 1.000000
Summary of "ao basis" -> "ao basis" (spherical)

-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C
6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
H
6-31G
2
2 2s
NWChem SCF Module
-----------------
ao basis
functions
atoms
closed shells
open shells
charge
wavefunction
input vectors
output vectors
use symmetry
symmetry adapt
=
=
=
=
=
=
=
=
=
=
=
"ao basis"
295
53
104
0
0.00
RHF
atomic
./NoName.movecs
F
F

-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C
6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
H
6-31G
2
2 2s
Forming initial guess at
1.1s
Superposition of Atomic Density Guess

------------------------------------Sum of atomic energies:
-1396.89475897
Non-variational initial energy

-----------------------------Total energy
1-e energy
2-e energy
HOMO
LUMO
=
=
=
=
=
-1415.895807
-7709.855594
3379.516003
-0.109054
-0.066473
Starting SCF solution at
18.4s
---------------------------------------------Quadratically convergent ROHF

Convergence threshold
:
1.000E-04
Maximum no. of iterations :
30
Final Fock-matrix accuracy:
1.000E-07
---------------------------------------------Integral file
Record size in doubles
Max. records in memory
No. of bits per label
= ./NoName.aoints.0
= 65536
No. of integs per rec = 32766
=
0
Max. records in file = 74219
=
16
No. of bits per value =
64
#quartets = 3.708D+07 #integrals = 2.176D+08 #direct = 0.0% #cached =100.0%

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1401.2478510657 3.02D+00 2.07D-01
99.9
Setting level-shift to 2.68 to force positive preconditioner
2
-1401.8287315231 9.46D-01 8.82D-02
105.5
3
-1401.9363981558 1.72D-01 4.54D-02
123.4
4
-1401.9398127790 1.38D-02 7.72D-03
141.6
5
-1401.9401344432 1.02D-02 2.97D-03
181.5
6
-1401.9401686154 1.58D-03 5.44D-04
217.7
7
-1401.9401704784 1.63D-04 4.14D-05
257.2
8
-1401.9401704880 1.00D-05 5.53D-06
283.8
Final RHF results
-----------------Total SCF energy = -1401.940170487998
One-electron energy = -7717.761549665279

Two-electron energy = 3401.377594101485
Nuclear repulsion energy = 2914.443785075795
Time for solution =
Final eigenvalues
----------------1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
1
-20.7980
-20.6332
-20.6268
-20.6049
-20.5880
-20.5477
-20.5418
-20.5341
-20.5322
-15.6763
-15.5705
-11.5194
-11.4407
-11.3929
-11.3651
-11.3609
-11.3594
-11.3565
-11.3403
-11.3021
-11.2922
-11.2324
-11.2317
-11.2283
-11.2153
-11.2137
-11.0650
-1.7084
-1.6127
-1.4998
-1.4847
-1.4725
-1.4295
-1.4029
-1.3681
-1.3658
-1.3560
-1.2573
-1.2197
-1.1623
-1.1061
-1.0544
-1.0266
-0.9995
-0.9851
-0.9642
-0.9301
-0.9110
-0.9040
266.0s
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
-0.8777
-0.8694
-0.8473
-0.8336
-0.8266
-0.8105
-0.7942
-0.7833
-0.7667
-0.7603
-0.7559
-0.7433
-0.7276
-0.7096
-0.7027
-0.6937
-0.6774
-0.6741
-0.6617
-0.6563
-0.6478
-0.6425
-0.6387
-0.6313
-0.6262
-0.6156
-0.6042
-0.6007
-0.5958
-0.5926
-0.5871
-0.5780
-0.5708
-0.5630
-0.5531
-0.5462
-0.5426
-0.5115
-0.5060
-0.4998
-0.4903
-0.4775
-0.4709
-0.4615
-0.4544
-0.4260
-0.4212
-0.4116
-0.3964
-0.3790
-0.3653
-0.3618
-0.3353
-0.3072
-0.1295
-0.0479
0.0107
0.0568
0.0868
0.1124
110
111
112
113
114
0.1166
0.1639
0.1659
0.1910
0.1921
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector
Bfn.
----150
141
145
Vector
Bfn.
----168
213
218
227
Vector
Bfn.
----213
168
218
Vector
Bfn.
----195
128
Vector
Bfn.
----177
110
Vector
Bfn.
----186
101
Vector
30 Occ=2.000000D+00 E=-1.499791D+00
MO Center= -6.6D-01, -7.7D-01, 1.3D-01, r^2= 4.0D+00
Coefficient Atom+Function
Bfn. Coefficient Atom+Function
------------ ------------------- ------------ --------------0.429974 17 O s
146
0.357918 17 O s
-0.179201 16 O s
213
-0.171833 24 O s
-0.170276 17 O s
209
-0.158493 24 O s
31 Occ=2.000000D+00 E=-1.484672D+00
MO Center= -1.5D-01, 3.3D+00, 6.3D-01, r^2= 7.1D+00
------------ ------------------- ------------ --------------0.270138 19 O s
164
0.250548 19 O s
0.240513 24 O s
209
0.222010 24 O s
0.192599 25 C s
150
0.156913 17 O s
0.156766 26 N s
231
0.156931 26 N s
32 Occ=2.000000D+00 E=-1.472466D+00
MO Center= 2.2D-01, 3.2D+00, 7.4D-01, r^2= 6.2D+00
------------ ------------------- ------------ --------------0.339979 24 O s
209
0.305173 24 O s
-0.271260 19 O s
164
-0.248454 19 O s
-0.171390 25 C s
56
0.155121 7 C s
33 Occ=2.000000D+00 E=-1.429505D+00
MO Center= 1.0D+00, -4.3D-01, -2.6D+00, r^2= 6.7D-01
------------ ------------------- ------------ --------------0.441100 22 O s
191
0.421843 22 O s
0.224822 15 C s
190
-0.193535 22 O s
34 Occ=2.000000D+00 E=-1.402909D+00
MO Center= 2.6D+00, -2.5D+00, 4.0D-01, r^2= 1.0D+00
------------ ------------------- ------------ --------------0.413733 20 O s
173
0.375665 20 O s
0.257120 13 C s
172
-0.174892 20 O s
35 Occ=2.000000D+00 E=-1.368056D+00
MO Center= -3.7D+00, -1.9D+00, -1.1D+00, r^2= 8.5D-01
------------ ------------------- ------------ --------------0.452947 21 O s
182
0.431569 21 O s
0.214671 12 C s
181
-0.196821 21 O s
36 Occ=2.000000D+00 E=-1.365795D+00
MO Center= -1.1D-01, 4.3D+00, 6.1D-01, r^2= 2.2D+00
----- ------------ ------------------- ------------ --------------231
0.407348 26 N s
227
0.318905 26 N s
168
83
219
Vector
Bfn.
----204
11
Vector
Bfn.
----240
177
111
20
Vector
Bfn.
----157
65
Vector
Bfn.
----87
83
231
Vector
Bfn.
----139
157
87
-0.259136 19 O s
0.179317 10 C s
0.156973 25 C px
164
226
-0.231670 19 O s
-0.158540 26 N s
37 Occ=2.000000D+00 E=-1.356016D+00
MO Center= -2.5D-01, -4.0D+00, 2.2D+00, r^2= 9.4D-01
------------ ------------------- ------------ --------------0.470730 23 O s
200
0.423868 23 O s
0.212582 2 C s
199
-0.194491 23 O s
38 Occ=2.000000D+00 E=-1.257289D+00
MO Center= 1.2D+00, -2.9D+00, 4.0D-01, r^2= 2.0D+00
------------ ------------------- ------------ --------------0.422438 27 N s
236
0.346415 27 N s
-0.218033 20 O s
173
-0.190642 20 O s
-0.170314 13 C px
235
-0.171014 27 N s
0.158505 3 C s
39 Occ=2.000000D+00 E=-1.219710D+00
MO Center= 3.0D-01, 2.1D+00, -1.5D+00, r^2= 2.9D+00
------------ ------------------- ------------ --------------0.339912 18 O py
74
0.273242 9 C s
-0.255488 8 C s
69
-0.153301 8 C s
40 Occ=2.000000D+00 E=-1.162296D+00
MO Center= 1.4D-01, 2.1D+00, 1.4D-01, r^2= 5.7D+00
------------ ------------------- ------------ --------------0.202632 10 C s
47
0.189309 6 C s
0.182819 10 C s
213
-0.175180 24 O s
-0.158486 26 N s
51
0.152927 6 C s
41 Occ=2.000000D+00 E=-1.106114D+00
MO Center= 5.5D-02, 1.9D+00, 2.5D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.203222 16 O py
38
-0.180981 5 C s
0.160805 18 O py
47
0.154969 6 C s
-0.153777 10 C s
92
0.150540 11 C s
Vector
42 Occ=2.000000D+00 E=-1.054443D+00
MO Center= 1.8D-01, 3.5D+00, 8.3D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------96
0.279183 11 C s
92
0.265579 11 C s
Vector
Bfn.
----123
20
Vector
43 Occ=2.000000D+00 E=-1.026603D+00
MO Center= 1.5D+00, -2.4D+00, -1.7D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.253079 14 C s
119
0.250982 14 C s
-0.153078 3 C s
24
-0.152951 3 C s
44 Occ=2.000000D+00 E=-9.994977D-01
MO Center= -9.8D-01, 7.3D-02, 5.0D-02, r^2= 1.1D+01
----- ------------ ------------------- ------------ ---------------
29
141
33
Vector
Bfn.
----60
74
78
159
132
Vector
Bfn.
----123
240
20
Vector
Bfn.
----158
128
Vector
Bfn.
----229
218
Vector
Bfn.
----228
158
Vector
Bfn.
----156
66
213
160
Vector
Bfn.
----76
150
Vector
0.226648 4 C s
0.204535 16 O s
0.165171 4 C s
147
51
87
-0.212857 17 O px
-0.168017 6 C s
0.157943 10 C s
45 Occ=2.000000D+00 E=-9.851007D-01
MO Center= 3.0D-01, 1.6D+00, -6.3D-01, r^2= 6.3D+00
------------ ------------------- ------------ --------------0.243474 7 C s
213
-0.200802 24 O s
-0.184410 9 C s
56
0.172853 7 C s
-0.172723 9 C s
69
-0.169245 8 C s
0.165123 18 O s
195
0.164535 22 O s
-0.161476 15 C s
46 Occ=2.000000D+00 E=-9.642182D-01
MO Center= 8.3D-01, -2.0D+00, 8.6D-02, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.231729 14 C s
119
0.209168 14 C s
-0.180774 27 N s
24
0.158879 3 C s
0.155815 3 C s
47 Occ=2.000000D+00 E=-9.300720D-01
MO Center= 3.4D-01, 1.4D+00, -1.6D+00, r^2= 4.6D+00
------------ ------------------- ------------ --------------0.263172 18 O pz
132
-0.219852 15 C s
-0.207145 15 C s
195
0.202091 22 O s
48 Occ=2.000000D+00 E=-9.110447D-01
MO Center= 3.4D-02, 2.1D+00, 4.3D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.239451 26 N py
228
-0.161852 26 N px
0.157670 25 C s
139
-0.154343 16 O py
49 Occ=2.000000D+00 E=-9.040438D-01
MO Center= 8.6D-02, 1.8D+00, -1.9D-01, r^2= 9.3D+00
------------ ------------------- ------------ --------------0.225633 26 N px
139
-0.188098 16 O py
0.178677 18 O pz
50 Occ=2.000000D+00 E=-8.777215D-01
MO Center= 3.2D-01, 1.8D+00, -8.5D-01, r^2= 5.8D+00
------------ ------------------- ------------ --------------0.237346 18 O px
76
0.202767 9 C py
0.185298 8 C px
60
0.178681 7 C s
-0.170381 24 O s
69
0.157463 8 C s
0.151301 18 O px
51 Occ=2.000000D+00 E=-8.693911D-01
MO Center= -1.7D-01, 5.2D-01, -1.4D-01, r^2= 9.9D+00
------------ ------------------- ------------ --------------0.182898 9 C py
138
-0.163717 16 O px
-0.156686 17 O s
141
-0.152436 16 O s
52 Occ=2.000000D+00 E=-8.473379D-01
MO Center= -2.3D-01, 1.4D-01, -1.7D-01, r^2= 1.3D+01

----- ------------ ------------------- ------------ --------------157
0.198747 18 O py
228
-0.155956 26 N px
Vector
Bfn.
----105
101
53 Occ=2.000000D+00 E=-8.335748D-01
MO Center= -1.2D+00, -1.2D+00, -6.7D-01, r^2= 9.9D+00
------------ ------------------- ------------ --------------0.236047 12 C s
186
-0.225902 21 O s
0.205203 12 C s
132
-0.160608 15 C s
Vector
54 Occ=2.000000D+00 E=-8.265567D-01
MO Center= -1.2D-01, 1.2D-01, 3.8D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------157
0.154382 18 O py
Vector
Bfn.
----156
69
Vector
Bfn.
----237
138
55 Occ=2.000000D+00 E=-8.105110D-01
MO Center= -1.3D-02, 2.0D-02, -1.0D+00, r^2= 9.9D+00
------------ ------------------- ------------ --------------0.228688 18 O px
132
0.195241 15 C s
-0.169086 8 C s
160
0.160129 18 O px
56 Occ=2.000000D+00 E=-7.942299D-01
MO Center= -1.7D-01, -1.5D+00, -1.8D-01, r^2= 8.3D+00
------------ ------------------- ------------ --------------0.207606 27 N px
105
0.184661 12 C s
0.163905 16 O px
48
0.150857 6 C px
Vector
57 Occ=2.000000D+00 E=-7.833486D-01
MO Center= 4.3D-01, -1.2D+00, 4.8D-01, r^2= 9.7D+00
----- ------------ ------------------- ------------ --------------237
0.193192 27 N px
Vector
Bfn.
----87
230
Vector
Bfn.
----59
158
212
Vector
Bfn.
----84
168
58 Occ=2.000000D+00 E=-7.667059D-01
MO Center= 1.0D-01, 2.4D+00, 2.7D-01, r^2= 9.2D+00
------------ ------------------- ------------ --------------0.257655 10 C s
85
-0.205670 10 C py
0.163750 26 N pz
59 Occ=2.000000D+00 E=-7.602895D-01
MO Center= 3.8D-01, 1.0D+00, 2.9D-02, r^2= 6.2D+00
------------ ------------------- ------------ --------------0.254400 7 C pz
51
-0.218555 6 C s
0.210048 18 O pz
210
-0.197183 24 O px
0.167250 24 O pz
49
-0.156799 6 C py
60 Occ=2.000000D+00 E=-7.558693D-01
MO Center= -1.6D-01, 2.9D+00, 5.7D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.198239 10 C px
165
0.186405 19 O px
-0.182383 19 O s
Vector
Bfn.
----204
238
Vector
Bfn.
----220
168
212
Vector
Bfn.
----130
76
61 Occ=2.000000D+00 E=-7.432625D-01
MO Center= -6.6D-01, -1.7D+00, 4.4D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.156927 23 O s
15
-0.152923 2 C s
0.150799 27 N py
62 Occ=2.000000D+00 E=-7.276089D-01
MO Center= 8.7D-03, 3.2D+00, 7.2D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.182362 25 C py
165
0.179349 19 O px
-0.174511 19 O s
210
0.173323 24 O px
0.174088 24 O pz
57
-0.151227 7 C px
63 Occ=2.000000D+00 E=-7.096192D-01
MO Center= 3.1D-01, 6.3D-01, -9.0D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.169266 15 C py
156
-0.159157 18 O px
-0.151864 9 C py
Vector
64 Occ=2.000000D+00 E=-7.027414D-01
MO Center= 1.9D-01, 1.3D+00, -1.4D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------148
0.153394 17 O py
230
0.150988 26 N pz
Vector
65 Occ=2.000000D+00 E=-6.937385D-01
MO Center= 3.1D-02, -7.9D-02, -3.2D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------148
0.210177 17 O py
Vector
66 Occ=2.000000D+00 E=-6.773844D-01
MO Center= 5.1D-01, -1.6D+00, -4.5D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------111
0.169668 13 C px
131
-0.156757 15 C pz
Vector
Bfn.
----111
131
67 Occ=2.000000D+00 E=-6.741195D-01
MO Center= 1.0D+00, -1.5D-01, -2.7D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.165824 13 C px
177
-0.159776 20 O s
0.154574 15 C pz
Vector
68 Occ=2.000000D+00 E=-6.616940D-01
MO Center= 3.1D-01, 1.9D+00, 2.2D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------210
0.181161 24 O px
221
-0.157014 25 C pz
Vector
Bfn.
----95
220
69 Occ=2.000000D+00 E=-6.562762D-01
MO Center= 1.6D-01, 3.2D+00, 2.9D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.221171 11 C pz
84
0.174738 10 C px
-0.162760 25 C py
210
0.154215 24 O px
Vector
Bfn.
----192
193
Vector
Bfn.
----165
168
169
232
221
Vector
Bfn.
----193
23
Vector
Bfn.
----139
149
Vector
Bfn.
----93
288
97
Vector
Bfn.
----102
183
Vector
Bfn.
----148
152
142
Vector
Bfn.
----69
158
70 Occ=2.000000D+00 E=-6.477666D-01
MO Center= 4.5D-01, -1.1D-01, -1.0D+00, r^2= 1.5D+01
------------ ------------------- ------------ ---------------0.217584 22 O px
129
0.208128 15 C px
0.207534 22 O py
71 Occ=2.000000D+00 E=-6.425211D-01
MO Center= -3.0D-01, 3.9D+00, 2.6D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.300249 19 O px
219
-0.238940 25 C px
-0.185508 19 O s
94
0.175859 11 C py
0.173308 19 O px
228
0.169149 26 N px
0.168720 26 N px
84
-0.164962 10 C px
-0.150456 25 C pz
72 Occ=2.000000D+00 E=-6.387492D-01
MO Center= 5.5D-02, -1.4D+00, -2.1D-01, r^2= 1.2D+01
------------ ------------------- ------------ ---------------0.160486 22 O py
192
0.158845 22 O px
0.153182 3 C pz
129
-0.150662 15 C px
73 Occ=2.000000D+00 E=-6.312744D-01
MO Center= 2.0D-01, -1.4D+00, -1.3D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.142297 16 O py
238
0.140939 27 N py
-0.134851 17 O pz
74 Occ=2.000000D+00 E=-6.262039D-01
MO Center= 3.9D-01, 6.2D+00, 1.5D+00, r^2= 3.9D+00
------------ ------------------- ------------ --------------0.320489 11 C px
94
-0.258009 11 C py
0.250651 50 H s
289
0.192242 50 H s
0.165972 11 C px
75 Occ=2.000000D+00 E=-6.155677D-01
MO Center= -2.6D+00, -1.6D+00, -8.1D-01, r^2= 7.7D+00
------------ ------------------- ------------ --------------0.272314 12 C px
185
-0.223037 21 O pz
0.202311 21 O px
76 Occ=2.000000D+00 E=-6.041798D-01
MO Center= 4.1D-02, -2.1D+00, 1.7D-01, r^2= 9.0D+00
------------ ------------------- ------------ --------------0.225103 17 O py
138
0.185164 16 O px
0.168308 17 O py
113
-0.158704 13 C pz
0.156959 16 O px
202
-0.156740 23 O py
77 Occ=2.000000D+00 E=-6.006633D-01
MO Center= -1.1D-01, 4.5D-01, -6.6D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.175731 8 C s
68
0.170298 8 C pz
-0.162499 18 O pz
212
0.157826 24 O pz
Vector
78 Occ=2.000000D+00 E=-5.957771D-01
MO Center= 4.2D-01, -1.8D+00, -3.1D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------138
-0.168185 16 O px
121
0.162345 14 C py
Vector
Bfn.
----203
14
207
120
Vector
Bfn.
----203
183
103
Vector
Bfn.
----174
122
113
Vector
Bfn.
----95
230
99
286
221
Vector
Bfn.
----120
124
257
Vector
Bfn.
----140
144
215
42
142
79 Occ=2.000000D+00 E=-5.925887D-01
MO Center= -8.7D-01, -2.9D+00, 3.7D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.277947 23 O pz
103
-0.203488 12 C py
0.180451 2 C pz
185
-0.174661 21 O pz
0.172541 23 O pz
183
-0.170177 21 O px
0.165387 14 C px
80 Occ=2.000000D+00 E=-5.870526D-01
MO Center= -1.7D+00, -2.5D+00, 4.7D-01, r^2= 1.0D+01
------------ ------------------- ------------ ---------------0.238970 23 O pz
184
0.224507 21 O py
-0.203602 21 O px
202
0.203462 23 O py
-0.200945 12 C py
13
-0.183302 2 C py
81 Occ=2.000000D+00 E=-5.779572D-01
MO Center= 2.0D+00, -2.8D+00, 2.8D-01, r^2= 5.2D+00
------------ ------------------- ------------ --------------0.335469 20 O px
112
-0.231315 13 C py
0.202215 14 C pz
178
0.202468 20 O px
-0.189663 13 C pz
177
0.159353 20 O s
82 Occ=2.000000D+00 E=-5.708379D-01
MO Center= -1.3D-01, 5.3D+00, 8.1D-01, r^2= 6.2D+00
------------ ------------------- ------------ --------------0.254067 11 C pz
167
-0.227582 19 O pz
-0.180876 26 N pz
284
-0.174548 48 H s
0.170644 11 C pz
171
-0.162791 19 O pz
0.159845 49 H s
234
-0.154820 26 N pz
-0.153023 25 C pz
83 Occ=2.000000D+00 E=-5.630091D-01
MO Center= 2.1D+00, -3.4D+00, -6.6D-01, r^2= 7.0D+00
------------ ------------------- ------------ --------------0.320098 14 C px
256
0.240259 34 H s
0.177602 14 C px
121
0.168369 14 C py
0.167913 34 H s
252
-0.155093 32 H s
84 Occ=2.000000D+00 E=-5.530668D-01
MO Center= 1.1D-01, -2.6D-01, 2.4D-01, r^2= 7.8D+00
------------ ------------------- ------------ --------------0.261648 16 O pz
211
0.214761 24 O py
0.203121 16 O pz
138
0.196696 16 O px
0.182315 24 O py
60
-0.172456 7 C s
-0.160544 5 C s
51
0.158831 6 C s
0.156287 16 O px
Vector
Bfn.
----21
294
13
Vector
Bfn.
----66
212
239
85 Occ=2.000000D+00 E=-5.462479D-01
MO Center= 1.1D-01, -2.6D+00, 9.4D-01, r^2= 6.4D+00
------------ ------------------- ------------ --------------0.201599 3 C px
202
0.200619 23 O py
0.182902 53 H s
15
-0.181014 2 C s
-0.172938 2 C py
25
0.150333 3 C px
86 Occ=2.000000D+00 E=-5.426395D-01
MO Center= 7.8D-01, -6.6D-01, -3.3D-01, r^2= 9.5D+00
------------ ------------------- ------------ --------------0.203394 8 C px
48
-0.173788 6 C px
-0.166091 24 O pz
70
0.160824 8 C px
-0.151643 27 N pz
Vector
87 Occ=2.000000D+00 E=-5.114581D-01
MO Center= 1.3D+00, -2.2D+00, -1.4D-01, r^2= 9.3D+00
----- ------------ ------------------- ------------ --------------175
-0.181049 20 O py
121
0.170700 14 C py
Vector
Bfn.
----211
60
167
Vector
Bfn.
----167
234
216
Vector
Bfn.
----166
231
96
233
224
Vector
Bfn.
----149
42
212
Vector
88 Occ=2.000000D+00 E=-5.059751D-01
MO Center= 2.8D-01, 5.7D-01, 5.9D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.253086 24 O py
215
0.226808 24 O py
0.195438 7 C s
87
-0.195628 10 C s
0.172208 19 O pz
234
-0.154225 26 N pz
89 Occ=2.000000D+00 E=-4.997571D-01
MO Center= -1.7D-01, 1.5D-01, 6.4D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.196283 19 O pz
212
-0.183133 24 O pz
-0.173258 26 N pz
230
-0.160856 26 N pz
-0.155771 24 O pz
171
0.152316 19 O pz
90 Occ=2.000000D+00 E=-4.902958D-01
MO Center= -9.7D-01, 5.5D+00, 7.2D-01, r^2= 2.5D+00
------------ ------------------- ------------ --------------0.536963 19 O py
170
0.400954 19 O py
0.346657 26 N s
222
-0.221488 25 C s
-0.171727 11 C s
232
-0.172158 26 N px
0.161220 26 N py
94
0.159300 11 C py
0.150380 25 C py
91 Occ=2.000000D+00 E=-4.775043D-01
MO Center= -6.6D-01, -1.5D+00, 1.6D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.262197 17 O pz
153
0.213089 17 O pz
-0.164820 5 C s
202
-0.163895 23 O py
0.162014 24 O pz
185
0.156857 21 O pz
92 Occ=2.000000D+00 E=-4.709321D-01
MO Center= 1.9D-01, 1.3D+00, 1.4D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ ---------------
234
230
171
42
140
Vector
Bfn.
----212
234
69
167
198
Vector
Bfn.
----149
33
153
Vector
Bfn.
----193
192
268
130
129
Vector
Bfn.
----174
240
180
114
122
Vector
Bfn.
----194
140
68
50
59
Vector
Bfn.
----238
239
0.227916
0.215017
-0.174602
0.159104
-0.151875
26
26
19
5
16
N
N
O
C
O
pz
pz
pz
s
pz
167
69
87
194
-0.216600 19 O pz
-0.204160 8 C s
-0.166624 10 C s
0.158446 22 O pz
93 Occ=2.000000D+00 E=-4.614946D-01
MO Center= 5.1D-01, 1.8D+00, -1.0D-01, r^2= 9.4D+00
------------ ------------------- ------------ --------------0.281192 24 O pz
216
0.249125 24 O pz
-0.231011 26 N pz
230
-0.216279 26 N pz
-0.208704 8 C s
194
0.179933 22 O pz
0.178108 19 O pz
87
0.158084 10 C s
0.156747 22 O pz
94 Occ=2.000000D+00 E=-4.543946D-01
MO Center= -8.4D-01, -2.1D+00, 3.6D-01, r^2= 8.6D+00
------------ ------------------- ------------ ---------------0.193701 17 O pz
4
0.188997 1 C py
0.182473 4 C s
244
-0.168337 28 H s
-0.164862 17 O pz
95 Occ=2.000000D+00 E=-4.260223D-01
MO Center= 5.6D-01, -5.2D-01, -2.0D+00, r^2= 4.7D+00
------------ ------------------- ------------ --------------0.343889 22 O py
197
0.301142 22 O py
0.294474 22 O px
196
0.247220 22 O px
0.206226 40 H s
269
0.188135 40 H s
-0.178188 15 C py
69
-0.173413 8 C s
-0.152210 15 C px
96 Occ=2.000000D+00 E=-4.211867D-01
MO Center= 2.5D+00, -2.3D+00, 6.0D-02, r^2= 4.2D+00
------------ ------------------- ------------ --------------0.356768 20 O px
176
-0.353230 20 O pz
0.303422 27 N s
178
0.271788 20 O px
-0.268252 20 O pz
241
0.208826 27 N px
-0.192509 13 C s
123
-0.176404 14 C s
-0.175033 14 C pz
115
0.165826 13 C px
97 Occ=2.000000D+00 E=-4.116035D-01
MO Center= 5.3D-01, -9.3D-02, -8.8D-01, r^2= 7.4D+00
------------ ------------------- ------------ --------------0.271024 22 O pz
198
0.253738 22 O pz
0.205737 16 O pz
72
0.202730 8 C pz
0.199276 8 C pz
144
0.198907 16 O pz
-0.178274 6 C pz
216
-0.165794 24 O pz
0.162578 7 C pz
212
-0.163017 24 O pz
98 Occ=2.000000D+00 E=-3.964214D-01
MO Center= 2.8D-01, -2.8D+00, 5.9D-01, r^2= 6.3D+00
------------ ------------------- ------------ --------------0.258418 27 N py
242
0.253222 27 N py
-0.231519 27 N pz
243
-0.218803 27 N pz
175
148
Vector
Bfn.
----24
152
201
251
25
-0.214531 20 O py
0.152996 17 O py
179
-0.184279 20 O py
99 Occ=2.000000D+00 E=-3.790295D-01
MO Center= -1.4D+00, -2.5D+00, 6.6D-01, r^2= 6.9D+00
------------ ------------------- ------------ --------------0.331168 3 C s
148
0.239796 17 O py
0.228981 17 O py
203
0.203687 23 O pz
-0.185106 23 O px
207
0.167663 23 O pz
-0.157133 31 H s
205
-0.153948 23 O px
-0.152118 3 C px
Vector 100 Occ=2.000000D+00 E=-3.653289D-01

MO Center= -3.3D+00, -2.2D+00, -8.2D-01, r^2= 3.7D+00
----- ------------ ------------------- ------------ --------------183
0.367745 21 O px
187
0.324817 21 O px
251
0.215986 31 H s
102
-0.211488 12 C px
185
-0.209936 21 O pz
246
0.193696 29 H s
247
0.193699 29 H s
189
-0.180148 21 O pz
249
-0.179756 30 H s
248
-0.162535 30 H s
Vector 101 Occ=2.000000D+00 E=-3.617818D-01
MO Center= -1.7D+00, -2.7D+00, 4.9D-01, r^2= 7.5D+00
----- ------------ ------------------- ------------ --------------185
0.292847 21 O pz
203
0.263042 23 O pz
189
0.251003 21 O pz
207
0.213703 23 O pz
24
0.206332 3 C s
202
0.197170 23 O py
6
0.181695 1 C s
104
-0.182495 12 C pz
15
-0.170437 2 C s
263
-0.166294 37 H s
Vector 102 Occ=2.000000D+00 E=-3.353116D-01
MO Center= -1.7D-01, -3.0D+00, 1.1D+00, r^2= 5.6D+00
----- ------------ ------------------- ------------ --------------242
0.210326 27 N py
261
-0.211125 36 H s
12
0.201352 2 C px
22
-0.202241 3 C py
201
-0.184019 23 O px
243
-0.173185 27 N pz
205
-0.169532 23 O px
238
0.170255 27 N py
23
0.158950 3 C pz
42
-0.158633 5 C s
Vector 103 Occ=2.000000D+00 E=-3.071813D-01
MO Center= -1.2D+00, -3.0D+00, 1.1D+00, r^2= 5.5D+00
----- ------------ ------------------- ------------ --------------203
0.245743 23 O pz
207
0.221003 23 O pz
14
-0.209337 2 C pz
3
0.187821 1 C px
152
-0.175348 17 O py
261
0.175188 36 H s
185
-0.173025 21 O pz
148
-0.162248 17 O py
31
0.161355 4 C py
263
-0.158632 37 H s
Vector 104 Occ=2.000000D+00 E=-1.295133D-01
MO Center= -1.7D+00, -3.1D+00, 9.6D-01, r^2= 3.2D+00
----- ------------ ------------------- ------------ --------------9
0.408972 1 C pz
5
0.359212 1 C pz
7
-0.293818 1 C px
105
0.242922 12 C s
263
-0.235218 37 H s
293
-0.235309 52 H s
3
4
-0.224111
0.213974
1 C px
1 C py
8
42
0.219725
0.185464
1 C py
5 C s
Vector 105 Occ=0.000000D+00 E=-4.789901D-02

MO Center= 1.3D-01, 3.0D+00, -1.2D+00, r^2= 2.8D+00
----- ------------ ------------------- ------------ --------------79
0.620702 9 C px
75
0.465450 9 C px
160
-0.367954 18 O px
156
-0.302706 18 O px
273
0.215410 42 H s
78
0.203740 9 C s
231
-0.182752 26 N s
291
0.174319 51 H s
60
-0.169497 7 C s
90
0.150281 10 C pz
Vector 106 Occ=0.000000D+00 E= 1.065111D-02
MO Center= 2.2D+00, 8.2D-01, 7.8D-01, r^2= 2.9D+00
----- ------------ ------------------- ------------ --------------279
0.827161 45 H s
213
-0.392938 24 O s
215
0.324768 24 O py
278
0.272094 45 H s
211
0.270543 24 O py
87
-0.260106 10 C s
89
0.215928 10 C py
62
0.189204 7 C py
60
0.177773 7 C s
51
0.174336 6 C s
Vector 107 Occ=0.000000D+00 E= 5.678443D-02
MO Center= 1.8D+00, -8.9D-01, -1.6D+00, r^2= 3.4D+00
----- ------------ ------------------- ------------ --------------267
0.787790 39 H s
195
-0.405851 22 O s
198
-0.338277 22 O pz
194
-0.292169 22 O pz
271
-0.288596 41 H s
266
0.263474 39 H s
135
-0.209228 15 C pz
279
-0.181845 45 H s
71
-0.170657 8 C py
253
0.159201 32 H s
Vector 108 Occ=0.000000D+00 E= 8.684655D-02
MO Center= -3.3D+00, -7.2D-01, -9.7D-01, r^2= 3.4D+00
----- ------------ ------------------- ------------ --------------251
0.792238 31 H s
275
0.516716 43 H s
51
-0.395763 6 C s
188
-0.387699 21 O py
186
-0.354523 21 O s
52
0.322989 6 C px
184
-0.300598 21 O py
187
-0.212590 21 O px
247
-0.201719 29 H s
250
0.192505 31 H s
Vector 109 Occ=0.000000D+00 E= 1.124136D-01
MO Center= 7.2D-01, -4.3D+00, 2.5D+00, r^2= 2.6D+00
----- ------------ ------------------- ------------ --------------261
0.850569 36 H s
205
-0.456319 23 O px
201
-0.362093 23 O px
204
-0.300008 23 O s
6
-0.255252 1 C s
260
0.212455 36 H s
25
-0.207617 3 C px
15
-0.186263 2 C s
26
-0.157959 3 C py
33
0.156569 4 C s
Vector 110 Occ=0.000000D+00 E= 1.166397D-01
MO Center= -4.5D-01, 5.5D+00, 8.6D-01, r^2= 2.8D+00
----- ------------ ------------------- ------------ --------------225
0.583530 25 C pz
287
-0.478282 49 H s
285
0.464350 48 H s
78
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221
0.425338 25 C pz
171
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167
234
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90
99
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0.240869 11 C pz
Vector 111 Occ=0.000000D+00 E= 1.639171D-01

MO Center= -3.5D-01, 3.5D+00, -4.6D-01, r^2= 7.0D+00
----- ------------ ------------------- ------------ --------------265
1.456012 38 H s
291
0.897759 51 H s
80
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78
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60
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281
0.569494 46 H s
87
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88
0.460071 10 C px
283
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222
0.441853 25 C s
Vector 112 Occ=0.000000D+00 E= 1.659084D-01
MO Center= 7.6D-01, 4.9D+00, 5.7D-01, r^2= 6.5D+00
----- ------------ ------------------- ------------ --------------265
-1.097408 38 H s
283
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96
1.053746 11 C s
78
0.919853 9 C s
289
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231
0.749698 26 N s
285
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232
0.435426 26 N px
80
0.418702 9 C py
287
-0.356625 49 H s
Vector 113 Occ=0.000000D+00 E= 1.910226D-01
MO Center= 6.0D-01, 8.4D-01, -2.3D-02, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------78
0.958526 9 C s
291
0.919314 51 H s
265
-0.858396 38 H s
87
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88
0.564128 10 C px
281
0.558791 46 H s
96
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60
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275
0.496471 43 H s
283
0.390966 47 H s
Vector 114 Occ=0.000000D+00 E= 1.920825D-01
MO Center= 1.2D+00, -5.1D-01, 6.9D-03, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------265
-0.696457 38 H s
78
0.647725 9 C s
60
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291
0.569553 51 H s
96
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255
0.483896 33 H s
87
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281
0.467393 46 H s
88
0.408411 10 C px
275
0.403024 43 H s
Vector 115 Occ=0.000000D+00 E= 2.076545D-01
MO Center= 7.8D-01, 2.0D+00, -1.1D+00, r^2= 6.5D+00
----- ------------ ------------------- ------------ --------------273
1.358826 42 H s
159
-1.153070 18 O s
69
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70
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81
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78
0.520497 9 C s
71
0.465436 8 C py
54
-0.423020 6 C pz
80
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72
-0.393004 8 C pz
Vector 116 Occ=0.000000D+00 E= 2.271740D-01
MO Center= 1.4D-01, 5.5D+00, 1.2D+00, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------96
1.992551 11 C s
285
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287
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222
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283
0.629628 47 H s
281
0.616148 46 H s
273
98
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0.509728 11 C py
97
87
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0.472006 10 C s
Vector 117 Occ=0.000000D+00 E= 2.434184D-01

MO Center= 2.3D-02, 5.8D-01, 3.4D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------87
1.487224 10 C s
291
-0.880183 51 H s
281
0.792913 46 H s
123
0.760412 14 C s
277
0.708084 44 H s
42
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259
-0.583753 35 H s
287
0.556049 49 H s
81
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96
-0.524166 11 C s
Vector 118 Occ=0.000000D+00 E= 2.497080D-01
MO Center= 1.2D+00, -1.3D+00, -5.8D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------123
1.570674 14 C s
87
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253
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255
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259
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257
-0.680115 34 H s
291
0.645764 51 H s
281
-0.598420 46 H s
81
0.505320 9 C pz
240
0.469558 27 N s
Vector 119 Occ=0.000000D+00 E= 2.631994D-01
MO Center= -2.1D-02, 7.5D-01, -1.2D+00, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------132
1.142646 15 C s
271
-1.040247 41 H s
275
0.870564 43 H s
52
0.604698 6 C px
269
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273
0.578937 42 H s
24
0.576006 3 C s
133
-0.506876 15 C px
62
0.494432 7 C py
54
0.449618 6 C pz
Vector 120 Occ=0.000000D+00 E= 2.659933D-01
MO Center= -2.4D-01, 2.1D+00, -2.0D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------51
1.199807 6 C s
275
-1.070592 43 H s
281
0.844576 46 H s
271
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81
0.781768 9 C pz
132
0.766137 15 C s
289
-0.732138 50 H s
90
0.665510 10 C pz
87
-0.659669 10 C s
231
-0.635242 26 N s
Vector 121 Occ=0.000000D+00 E= 2.745989D-01
MO Center= 4.7D-01, 2.2D+00, -1.1D+00, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------271
1.392050 41 H s
132
-1.165359 15 C s
273
1.001898 42 H s
289
-0.690458 50 H s
285
0.680168 48 H s
70
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69
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99
0.589899 11 C pz
135
0.576540 15 C pz
287
-0.557632 49 H s
Vector 122 Occ=0.000000D+00 E= 2.759915D-01
MO Center= 7.7D-02, 2.3D+00, -2.7D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------285
0.998217 48 H s
269
0.755387 40 H s
273
-0.752725 42 H s
275
0.719625 43 H s
99
0.675963 11 C pz
287
-0.626018 49 H s
52
123
0.535505 6 C px
0.514364 14 C s
291
88
-0.526327 51 H s
-0.511259 10 C px
Vector 123 Occ=0.000000D+00 E= 2.800542D-01

MO Center= 4.4D-01, 5.2D+00, 1.4D+00, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------289
1.362588 50 H s
287
-1.210773 49 H s
97
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96
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283
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99
0.728688 11 C pz
285
0.668087 48 H s
231
0.641053 26 N s
275
-0.601047 43 H s
52
-0.404763 6 C px
Vector 124 Occ=0.000000D+00 E= 2.923434D-01
MO Center= 7.6D-02, 2.9D+00, 2.0D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------81
1.107714 9 C pz
291
-0.813560 51 H s
87
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88
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90
0.805445 10 C pz
69
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289
0.720261 50 H s
72
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281
0.640545 46 H s
283
-0.623901 47 H s
Vector 125 Occ=0.000000D+00 E= 3.004481D-01
MO Center= 9.3D-01, -2.0D+00, 4.2D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------123
1.422725 14 C s
295
-1.084145 53 H s
24
0.934003 3 C s
253
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281
0.883157 46 H s
114
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259
0.735751 35 H s
255
-0.574704 33 H s
15
0.562551 2 C s
263
-0.526527 37 H s
Vector 126 Occ=0.000000D+00 E= 3.099397D-01
MO Center= 2.9D+00, -2.7D+00, -1.0D+00, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------257
1.848500 34 H s
124
-1.271130 14 C px
253
-0.876637 32 H s
60
-0.628505 7 C s
78
0.581441 9 C s
125
-0.574582 14 C py
255
-0.503522 33 H s
87
-0.494779 10 C s
89
-0.482400 10 C py
51
0.376783 6 C s
Vector 127 Occ=0.000000D+00 E= 3.115422D-01
MO Center= -3.7D-01, -3.2D-02, -2.8D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------60
1.386301 7 C s
78
-1.068132 9 C s
87
1.072347 10 C s
269
0.706340 40 H s
247
0.673323 29 H s
105
-0.660654 12 C s
295
0.653629 53 H s
89
0.614933 10 C py
231
-0.599678 26 N s
53
-0.584606 6 C py
Vector 128 Occ=0.000000D+00 E= 3.195165D-01
MO Center= 4.8D-02, 2.8D+00, 3.4D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------222
1.200553 25 C s
231
-1.120789 26 N s
90
0.979100 10 C pz
78
0.962159 9 C s
159
-0.925613 18 O s
98
0.920996 11 C py
87
96
0.903102 10 C s
-0.836348 11 C s
51
80
0.838769
-0.813459
6 C s
9 C py
Vector 129 Occ=0.000000D+00 E= 3.235851D-01

MO Center= 2.4D-02, -9.9D-01, -4.8D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------60
1.130911 7 C s
89
0.838591 10 C py
259
-0.821341 35 H s
123
-0.811955 14 C s
105
0.736555 12 C s
249
-0.683378 30 H s
71
0.676647 8 C py
78
-0.674642 9 C s
255
0.675618 33 H s
295
-0.541790 53 H s
Vector 130 Occ=0.000000D+00 E= 3.290313D-01
MO Center= 4.9D-01, -2.2D+00, -1.1D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------255
-1.001035 33 H s
253
0.932193 32 H s
277
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263
-0.646477 37 H s
126
-0.631567 14 C pz
125
0.594770 14 C py
33
0.585634 4 C s
15
0.565224 2 C s
105
-0.555279 12 C s
293
-0.533278 52 H s
Vector 131 Occ=0.000000D+00 E= 3.322677D-01
MO Center= -2.4D-02, 1.3D+00, -1.7D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------222
1.338636 25 C s
71
-0.956643 8 C py
159
0.871901 18 O s
89
-0.866722 10 C py
96
-0.742834 11 C s
135
-0.746291 15 C pz
98
0.742150 11 C py
60
-0.673161 7 C s
223
0.649472 25 C px
33
0.640106 4 C s
Vector 132 Occ=0.000000D+00 E= 3.389784D-01
MO Center= 3.4D-01, -2.0D+00, -8.5D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------255
1.100426 33 H s
105
-0.882056 12 C s
253
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72
0.796435 8 C pz
125
-0.750339 14 C py
249
0.636431 30 H s
293
-0.624991 52 H s
54
0.604933 6 C pz
33
0.598023 4 C s
51
-0.586758 6 C s
Vector 133 Occ=0.000000D+00 E= 3.466378D-01
MO Center= -1.2D+00, -2.0D+00, 1.4D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------247
1.181718 29 H s
105
-0.916252 12 C s
295
-0.865167 53 H s
24
0.761831 3 C s
259
-0.761444 35 H s
60
-0.729325 7 C s
222
0.708836 25 C s
123
-0.683136 14 C s
25
0.626767 3 C px
107
0.574153 12 C py
Vector 134 Occ=0.000000D+00 E= 3.546574D-01
MO Center= 1.6D-01, 3.1D+00, 4.8D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------222
2.188140 25 C s
96
-1.168316 11 C s
98
1.058836 11 C py
87
-0.839714 10 C s
62
0.800407 7 C py
141
0.767511 16 O s
233
90
-0.739095 26 N py
-0.686969 10 C pz
88
97
-0.711378 10 C px
0.677254 11 C px
Vector 135 Occ=0.000000D+00 E= 3.641112D-01

MO Center= -1.4D+00, -2.6D+00, -4.0D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------249
1.385381 30 H s
245
-0.803414 28 H s
106
-0.753780 12 C px
123
-0.697237 14 C s
295
-0.657840 53 H s
108
0.634030 12 C pz
114
0.616959 13 C s
54
0.583044 6 C pz
6
0.568089 1 C s
24
0.559703 3 C s
Vector 136 Occ=0.000000D+00 E= 3.776945D-01
MO Center= -1.1D+00, -5.9D-01, 2.4D-01, r^2= 9.6D+00
----- ------------ ------------------- ------------ --------------293
1.454208 52 H s
33
-1.173874 4 C s
277
-1.064971 44 H s
51
0.821960 6 C s
69
-0.797145 8 C s
269
-0.783603 40 H s
36
-0.661616 4 C pz
43
-0.624311 5 C px
35
-0.616042 4 C py
44
0.614146 5 C py
Vector 137 Occ=0.000000D+00 E= 3.828851D-01
MO Center= -6.4D-01, 1.7D-01, 4.0D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------51
1.374776 6 C s
62
1.301187 7 C py
222
-0.955324 25 C s
15
-0.893193 2 C s
42
0.869201 5 C s
53
0.801247 6 C py
89
0.800284 10 C py
293
-0.800446 52 H s
263
0.741523 37 H s
33
0.732194 4 C s
Vector 138 Occ=0.000000D+00 E= 3.919033D-01
MO Center= -2.1D-01, -1.8D+00, 1.1D+00, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------263
1.431003 37 H s
15
-1.030214 2 C s
295
-0.994342 53 H s
60
0.826668 7 C s
114
-0.754629 13 C s
17
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54
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18
-0.664781 2 C pz
150
0.610554 17 O s
27
0.601294 3 C pz
Vector 139 Occ=0.000000D+00 E= 4.026431D-01
MO Center= 1.5D+00, -2.3D+00, -4.3D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------114
2.379426 13 C s
126
-1.275238 14 C pz
123
-1.238120 14 C s
240
-1.198188 27 N s
125
-0.837636 14 C py
117
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116
-0.757253 13 C py
89
-0.695187 10 C py
222
0.662874 25 C s
24
0.629693 3 C s
Vector 140 Occ=0.000000D+00 E= 4.112527D-01
MO Center= -7.9D-01, -1.3D+00, 1.8D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------6
1.173090 1 C s
245
-1.130605 28 H s
114
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42
0.980487 5 C s
132
0.960413 15 C s
89
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61
168
0.775497 7 C px
-0.649290 19 O s
123
223
0.734584 14 C s
-0.619572 25 C px
Vector 141 Occ=0.000000D+00 E= 4.166793D-01

MO Center= -2.2D-01, -3.0D-01, -1.4D+00, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------132
2.782129 15 C s
69
-1.729021 8 C s
133
1.457368 15 C px
195
-1.426188 22 O s
71
1.006096 8 C py
72
0.786662 8 C pz
245
0.716178 28 H s
6
-0.690418 1 C s
89
-0.673347 10 C py
51
0.621106 6 C s
Vector 142 Occ=0.000000D+00 E= 4.237803D-01
MO Center= -5.1D-01, 2.0D+00, 2.8D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------168
1.332275 19 O s
223
1.302896 25 C px
222
-1.078252 25 C s
61
-1.013474 7 C px
132
0.936139 15 C s
51
-0.859364 6 C s
213
0.861637 24 O s
62
-0.699412 7 C py
69
-0.701052 8 C s
72
0.661706 8 C pz
Vector 143 Occ=0.000000D+00 E= 4.310288D-01
MO Center= -6.7D-01, -1.5D-01, 2.3D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------60
1.590832 7 C s
54
-1.080556 6 C pz
42
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277
1.046455 44 H s
105
-0.980679 12 C s
33
0.975780 4 C s
89
0.922148 10 C py
132
0.865112 15 C s
269
-0.840675 40 H s
61
-0.815246 7 C px
Vector 144 Occ=0.000000D+00 E= 4.391691D-01
MO Center= -3.0D-01, -4.7D-01, 1.9D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------24
1.279175 3 C s
44
1.160250 5 C py
27
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61
-0.870643 7 C px
269
0.867263 40 H s
141
-0.692399 16 O s
213
0.683142 24 O s
26
0.669439 3 C py
62
0.668357 7 C py
54
0.657208 6 C pz
Vector 145 Occ=0.000000D+00 E= 4.491805D-01
MO Center= -3.4D-02, -4.4D-01, 4.1D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------26
1.289305 3 C py
60
-1.178869 7 C s
53
1.157843 6 C py
42
-1.036706 5 C s
44
1.025922 5 C py
63
1.015054 7 C pz
87
0.845825 10 C s
78
-0.826567 9 C s
89
-0.670435 10 C py
15
0.654211 2 C s
Vector 146 Occ=0.000000D+00 E= 4.595976D-01
MO Center= 1.6D-01, -5.9D-01, -3.6D-02, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------51
1.892749 6 C s
69
-1.182973 8 C s
15
1.037604 2 C s
60
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25
0.928321 3 C px
89
-0.847130 10 C py
27
243
-0.805361 3 C pz
-0.732342 27 N pz
78
134
-0.802831 9 C s
0.680235 15 C py
Vector 147 Occ=0.000000D+00 E= 4.741174D-01

MO Center= -2.9D-01, -3.4D-01, -2.8D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------24
1.608833 3 C s
69
1.547881 8 C s
105
-1.233729 12 C s
87
1.178028 10 C s
62
-1.048206 7 C py
71
1.015107 8 C py
72
-1.001065 8 C pz
231
-0.974794 26 N s
161
0.927249 18 O py
134
-0.856837 15 C py
Vector 148 Occ=0.000000D+00 E= 4.828776D-01
MO Center= -7.4D-01, -1.9D+00, 8.7D-01, r^2= 9.3D+00
----- ------------ ------------------- ------------ --------------25
1.193000 3 C px
18
-1.098045 2 C pz
7
-1.046732 1 C px
60
0.911626 7 C s
245
-0.900044 28 H s
15
0.872685 2 C s
27
-0.872196 3 C pz
51
-0.869252 6 C s
43
-0.861540 5 C px
141
0.844627 16 O s
Vector 149 Occ=0.000000D+00 E= 4.991417D-01
MO Center= -2.4D-01, 6.0D-01, 5.4D-02, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------87
2.061352 10 C s
231
-1.511405 26 N s
60
-1.466420 7 C s
33
-1.175956 4 C s
61
-1.172883 7 C px
213
1.119888 24 O s
24
-0.928573 3 C s
132
0.926633 15 C s
150
0.815607 17 O s
89
0.787679 10 C py
Vector 150 Occ=0.000000D+00 E= 5.042350D-01
MO Center= -1.9D+00, -2.4D+00, -3.7D-01, r^2= 9.4D+00
----- ------------ ------------------- ------------ --------------105
1.594454 12 C s
186
-1.469901 21 O s
107
1.068869 12 C py
106
-1.000297 12 C px
35
-0.899491 4 C py
69
0.803295 8 C s
16
0.796100 2 C px
134
-0.715936 15 C py
114
0.712050 13 C s
177
-0.691959 20 O s
-----------------------------------------------------------EAF file 0: "./NoName.aoints.0" size=3482845184 bytes
-----------------------------------------------------------write
read
awrite
aread
wait
-------------------calls:
6643
41
0
272322
272322
data(b): 3.48e+09 2.15e+07 0.00e+00 1.43e+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 = -0.00281600 y =
0.01209978 z = -0.00720105
moments of inertia (a.u.)

-----------------16051.635202698379
-0.000000000003
0.000000000004
-0.000000000003
6275.980931377077
0.000000000001
0.000000000004
0.000000000001
17374.926390841287
Mulliken analysis of the total density

-------------------------------------Atom
----------1 C
6
2 C
6
3 C
6
4 C
6
5 C
6
6 C
6
7 C
6
8 C
6
9 C
6
10 C
6
11 C
6
12 C
6
13 C
6
14 C
6
15 C
6
16 O
8
17 O
8
18 O
8
19 O
8
20 O
8
21 O
8
22 O
8
23 O
8
24 O
8
25 C
6
26 N
7
27 N
7
28 H
1
29 H
1
30 H
1
31 H
1
32 H
1
33 H
1
34 H
1
35 H
1
36 H
1
37 H
1
38 H
1
39 H
1
40 H
1
41 H
1
42 H
1
43 H
1
44 H
1
45 H
1
46 H
1
47 H
1
48 H
1
49 H
1
Charge
-----6.46
5.76
6.07
5.92
5.54
5.89
5.78
5.98
5.54
6.13
6.53
5.95
5.30
6.55
5.96
8.67
8.63
8.50
8.61
8.69
8.57
8.64
8.59
8.73
5.27
7.87
7.78
0.90
0.82
0.89
0.81
0.80
0.80
0.80
0.59
0.80
0.94
0.68
0.64
0.78
0.81
0.76
0.79
0.87
0.52
0.79
0.55
0.78
0.77
Shell Charges
------------------------------------------------------2.00 0.60 2.01 0.59 1.27
2.00 0.67 2.07 0.52 0.51
2.00 0.64 2.07 0.69 0.68
2.00 0.67 2.05 0.60 0.60
2.00 0.70 2.10 0.42 0.32
2.00 0.66 2.09 0.57 0.57
2.00 0.67 2.09 0.55 0.47
2.00 0.67 2.12 0.61 0.59
2.00 0.77 1.85 0.43 0.50
2.00 0.65 2.08 0.68 0.72
2.00 0.65 2.10 0.75 1.04
2.00 0.69 2.12 0.55 0.60
2.00 0.74 1.92 0.26 0.38
2.00 0.64 2.10 0.75 1.06
2.00 0.68 2.12 0.58 0.58
2.00 0.86 3.09 1.02 1.70
2.00 0.86 3.09 0.99 1.69
2.00 0.90 3.01 0.99 1.60
2.00 0.91 2.84 1.08 1.78
2.00 0.90 2.86 1.08 1.86
2.00 0.91 2.84 1.03 1.80
2.00 0.90 2.86 1.04 1.84
2.00 0.91 2.82 1.06 1.79
2.00 0.88 2.87 1.08 1.90
2.00 0.74 1.92 0.24 0.36
2.00 0.74 2.60 0.91 1.62
2.00 0.74 2.59 0.89 1.57
0.52 0.37
0.54 0.28
0.56 0.33
0.30 0.51
0.53 0.27
0.53 0.27
0.53 0.27
0.48 0.11
0.30 0.50
0.57 0.37
0.52 0.15
0.26 0.37
0.55 0.23
0.54 0.27
0.53 0.23
0.54 0.25
0.56 0.31
0.23 0.29
0.55 0.25
0.48 0.07
0.52 0.26
0.52 0.25
50
51
52
53
H
H
H
H
1
1
1
1
0.83
0.67
0.92
0.80
0.53
0.51
0.56
0.54
0.29
0.16
0.36
0.27
Multipole analysis of the density wrt the origin

-----------------------------------------------L
0
x y z
- - 0 0 0
total
-----0.000000
open
---0.000000
nuclear
------208.000000
1
1
1
1 0 0
0 1 0
0 0 1
3.501627
7.176428
-1.179320
0.000000
0.000000
0.000000
-0.000000
-0.000000
0.000000
2
2
2
2
2
2
2
1
1
0
0
0
-145.020325
-4.514714
1.028098
-113.009844
9.302711
-128.403543
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
2078.714022
9.829025
-6.796812
7379.515031
54.314538
1371.151795
0
1
0
2
1
0
0
0
1
0
1
2
Parallel integral file used
6643 records with
0 large values
NWChem Gradients Module

-----------------------
wavefunction
RHF
RHF ENERGY GRADIENTS

atom
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
O
O
O
O
O
O
x
-3.585161
-1.213828
0.786153
-4.186373
-0.638447
0.110342
0.888035
1.183732
0.038493
-0.298080
0.599417
-6.105613
4.370475
5.413053
0.631323
0.892315
-2.303600
0.499485
-2.903226
5.770121
-7.449665
coordinates
y
z
-6.458995 1.962081
-6.201025 3.618150
-4.533651 2.278263
-4.141723 0.310702
-2.279178 1.031069
1.422980 -0.376776
3.538620 1.466251
2.268104 -2.975337
6.225821 -2.399570
6.021439 0.496177
12.452283 2.953653
-4.945873 -1.683740
-5.599047 -0.008175
-7.188189 -2.172275
0.174727 -4.892518
-0.672871 0.295015
-2.987287 -0.483325
4.373127 -3.772139
10.426068 0.945260
-4.134849 1.138617
-3.198911 -2.417646
x
-0.031982
0.096476
0.062358
0.164419
0.025366
0.076292
0.198477
-0.080366
0.044083
0.006667
0.010041
-0.137469
-0.000219
0.013006
0.162599
-0.208024
-0.076398
0.065679
-0.008994
-0.006412
0.138745
gradient
y
0.007492
-0.208697
-0.035079
0.165663
0.116679
-0.203724
0.044849
0.224962
-0.028067
0.060529
0.003164
0.124534
0.036591
0.003942
-0.096485
0.020337
-0.052476
-0.204698
0.019071
-0.024032
-0.276598
z
0.037333
0.038847
-0.033439
-0.132072
-0.238281
0.063720
-0.014552
-0.060230
-0.019699
0.051685
0.005224
-0.042497
0.035252
-0.002707
-0.044769
0.051285
0.227738
0.064588
0.007514
-0.008628
0.070118
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
O
O
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
2.397120
-0.463540
3.185780
-0.709837
0.704173
1.893290
-4.871524
-7.294022
-5.065793
-6.573461
4.989172
4.327971
7.428283
0.865287
2.294615
-1.789100
-0.489153
3.974804
-0.967050
0.137344
3.227316
-1.946407
-1.727930
4.757880
0.021439
2.472181
0.544829
-0.547128
2.522902
-2.328430
-5.085200
2.238506
-1.314075
-8.202195
3.638785
10.215064
8.116039
-5.903157
-8.059406
-6.475060
-5.639722
-0.473878
-9.168924
-6.769452
-6.862978
-7.126020
-8.477954
-5.054514
7.996517
-2.073958
-0.900942
0.976793
2.368459
1.369575
-1.401887
1.224194
3.100553
8.083940
14.055469
13.072442
11.982034
6.131937
-2.800986
-3.816883
-5.147105
4.535064
1.858432
1.696314
1.519778
0.437874
2.123444
-0.982425
-3.320753
-2.083934
-1.798832
-3.872257
-2.447069
-0.606250
5.323043
5.229601
-3.309775
-2.858136
-4.163263
-6.724172
-2.738935
-0.477347
2.543150
1.800430
3.282616
2.237903
1.661659
4.548413
3.520802
0.824658
1.590146
3.550724
-0.262373
-0.175876
-0.281892
-0.003881
-0.044903
-0.067367
-0.010555
-0.005434
-0.012848
0.023659
-0.009085
-0.007650
0.010230
-0.000219
0.107454
-0.002006
-0.010338
0.074773
0.014900
0.000556
0.000537
0.000084
0.001442
0.074536
0.021603
0.014022
-0.006581
-0.006641
0.007201
0.001373
0.029869
0.011065
0.174020
0.237046
0.051484
-0.057086
-0.055568
0.037569
-0.013149
-0.003640
0.015634
0.111111
-0.001934
-0.003673
0.002342
-0.008312
-0.021643
-0.026343
0.011121
-0.034951
-0.016074
-0.005017
0.009258
-0.011879
-0.003133
-0.088931
-0.003283
0.002699
0.005895
0.006431
-0.007805
0.014396
-0.018269
0.003726
-0.041444
-0.090529
-0.009337
-0.027427
-0.033633
0.062817
-0.002851
-0.007506
-0.007152
0.006831
-0.001364
0.000650
-0.001823
-0.013221
0.030561
-0.011917
0.000472
0.091326
0.007728
-0.001711
0.003347
0.006350
-0.023950
-0.002283
0.002273
0.005136
-0.000698
-0.000187
-0.000113
0.005652
-0.000296
-0.002129
---------------------------------------| Time | 1-e(secs) | 2-e(secs) |

---------------------------------------| CPU |
0.40 |
93.99 |
---------------------------------------| WALL |
0.41 |
93.78 |
---------------------------------------@ Step
Energy
Delta E Gmax
Grms
Xrms
Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- -------@
0 -1401.94017049 0.0D+00 0.24271 0.04194 0.00000 0.00000 1618.1
Z-matrix (autoz)
1
2
3
4
5
Type
Name
I
J
K
L
M
Value
Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ---------Stretch
1
2
1.53665 -0.03467
Stretch
1
4
1.53901
0.02536
Stretch
1
28
1.08991
0.01659
Stretch
2
3
1.54963 -0.04596
Stretch
2
23
1.23065 -0.23107
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
2
3
3
3
4
4
4
5
5
5
6
6
6
6
7
7
7
8
8
8
9
9
9
10
10
11
11
11
11
12
12
12
13
13
13
14
14
14
15
15
15
19
21
22
23
24
25
26
27
1
1
1
1
1
1
2
2
2
2
2
37
5
27
53
12
17
52
16
17
44
7
8
16
43
10
24
46
15
18
42
10
18
38
26
51
25
48
49
50
21
29
30
14
20
27
32
33
34
22
40
41
25
31
39
36
45
26
47
35
2
2
2
4
4
4
1
1
3
3
3
3
23
37
12
17
52
4
28
5
27
53
1.08993
1.55794
1.34793
1.08993
1.52527
1.24194
1.08996
1.23710
1.24863
1.09003
1.54076
1.55356
1.23599
1.09005
1.54392
1.23464
1.08991
1.53032
1.24488
1.08992
1.54647
1.24429
1.08993
1.34286
1.08995
1.52456
1.08995
1.08995
1.08998
1.22935
1.08997
1.08996
1.52415
1.23175
1.34164
1.08996
1.08999
1.08995
1.22963
1.09011
1.08994
1.23192
1.52499
1.52509
1.52495
1.52501
1.34254
1.00996
1.00994
110.32605
114.32233
105.51928
107.95401
114.72083
104.84147
114.95176
122.30158
107.41976
108.74192
113.39435
-0.02343
0.01657
-0.10356
0.00778
-0.01005
-0.18201
-0.02511
-0.24036
-0.13062
-0.01968
-0.01977
0.01399
-0.20616
-0.00009
-0.04153
-0.20777
-0.00639
-0.02111
-0.20299
0.00137
-0.00493
-0.00550
0.01200
-0.10219
0.00032
0.00964
0.00520
0.00549
0.00848
-0.24271
0.00328
-0.00607
0.00592
-0.02322
-0.00230
0.00348
0.00275
0.01062
-0.23713
-0.00043
-0.00057
0.00778
0.11305
0.12268
0.11327
0.11522
-0.02125
0.01488
0.01268
-0.04421
0.02587
0.00065
-0.02825
0.02825
-0.00328
-0.02782
0.01600
-0.01564
0.00457
0.00600
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
2
3
3
3
3
3
3
3
4
4
4
4
4
5
5
5
6
6
6
6
6
6
7
7
7
7
7
7
7
8
8
8
8
8
8
9
9
10
10
10
10
10
10
11
11
12
12
12
13
13
13
13
14
14
15
15
15
16
16
16
23
2
2
5
5
5
27
27
1
12
12
12
17
3
3
16
7
7
7
8
8
8
6
6
6
10
10
10
24
6
6
15
15
15
18
10
10
7
7
9
9
26
26
25
25
4
4
21
14
14
14
27
13
13
8
8
22
5
5
6
36
23
37
16
17
44
13
35
28
21
29
30
5
27
53
6
10
24
46
15
18
42
8
16
43
9
26
51
45
16
43
22
40
41
9
26
51
24
46
18
38
25
47
19
26
17
52
31
32
33
34
35
20
27
18
42
39
17
44
43
119.92998
116.74482
103.40250
110.04128
112.55446
105.72967
119.16332
120.37477
122.31005
113.20557
110.83680
107.92528
119.77622
108.41848
109.65988
119.20218
107.41505
113.61859
106.93574
107.97341
116.81043
105.97400
104.68180
112.36633
108.44748
110.00815
114.06241
113.16445
119.86050
112.98465
109.22691
113.03391
106.94841
110.70045
124.35701
107.24602
105.53343
114.81757
107.64782
123.08507
117.93750
119.39649
120.24916
119.90618
114.80686
115.93187
108.71467
119.90635
108.65465
108.49768
111.54843
120.45730
119.97296
114.81479
111.56934
107.51120
119.86235
117.78896
106.54766
108.96933
0.01553
0.01962
0.01073
-0.01218
0.02094
0.00514
-0.01978
0.01423
0.01206
-0.01003
0.00759
0.00766
0.05113
-0.00029
0.00944
-0.03615
-0.02393
0.01093
0.00516
-0.01943
0.03017
-0.00270
-0.00785
-0.00117
0.00826
-0.03198
0.01499
0.00879
0.02082
0.01369
-0.00507
-0.00111
0.00059
0.00563
0.03230
0.00793
0.01206
0.00730
0.01365
-0.00276
-0.00301
-0.00778
0.00532
-0.00780
-0.00980
0.00411
0.01241
0.01995
-0.00230
-0.00232
0.00207
0.00555
-0.00312
-0.00231
-0.01425
0.00987
0.01429
0.00048
-0.00243
-0.00781
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
17
17
18
18
19
20
21
21
22
22
23
24
25
25
25
25
26
27
29
32
32
33
40
48
48
49
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
4
4
4
4
4
5
5
5
5
5
5
4
5
8
9
25
13
12
12
15
15
2
7
11
11
11
26
10
3
12
14
14
14
15
11
11
11
2
2
2
2
4
4
4
4
1
1
1
3
3
3
3
3
2
2
2
5
5
27
27
1
1
12
17
17
3
3
3
3
16
16
52
44
42
38
26
27
29
30
40
41
37
46
48
49
50
47
51
53
30
33
34
34
41
49
50
50
3
3
3
23
12
12
12
17
4
4
4
5
5
5
27
27
1
1
23
16
17
13
13
2
2
21
5
5
2
2
27
27
6
6
5
27
53
36
21
29
30
5
12
17
52
16
17
44
13
35
4
28
36
6
4
14
20
23
37
31
16
44
23
37
13
35
7
8
103.88958
103.04361
106.49118
118.01078
125.28643
125.19029
109.39279
107.11623
107.08871
109.53141
105.10777
105.97784
108.57975
108.58723
111.54669
120.26757
106.30284
109.08566
108.16703
103.69316
112.17125
111.91377
109.39407
103.68383
112.03461
112.04741
41.24834
-75.89009
162.57588
156.37759
152.66081
29.31295
-88.96456
-52.59900
164.99897
34.06069
-79.22946
169.00243
-57.45659
54.31254
-142.89780
37.87950
-32.27677
155.14764
25.48595
-168.57067
66.29239
-178.48452
-0.19869
-166.23013
78.78648
21.18902
-164.04026
-47.13238
173.97528
-71.18347
100.60258
-78.62012
110.99392
-130.82643
-0.01288
-0.01275
-0.00332
0.00485
0.01759
0.00547
0.00213
-0.00538
-0.00764
0.00036
-0.01365
-0.01196
0.00005
0.00063
-0.00383
0.00249
-0.01109
-0.00439
-0.00211
-0.00216
0.00231
0.00186
0.00182
-0.00274
0.00299
0.00295
-0.01432
-0.00791
-0.00956
-0.01005
-0.00726
-0.00846
-0.01488
-0.01154
-0.00326
-0.00716
-0.00339
-0.00165
0.00662
0.00427
-0.00470
-0.00476
0.00623
0.00349
0.00967
0.00616
0.01115
0.00276
0.00408
-0.00330
-0.00053
-0.00112
0.01496
0.00315
-0.00242
-0.00226
0.01155
0.01149
0.00527
0.00383
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
5
5
5
6
6
6
6
6
6
6
6
6
6
7
7
7
7
7
7
7
8
8
8
8
8
8
9
9
9
9
9
9
10
10
10
10
10
11
12
13
14
15
15
16
16
16
16
16
16
17
17
17
17
17
17
18
18
18
18
18
16
17
17
7
7
7
7
8
8
8
8
16
16
6
6
6
10
10
10
10
6
6
6
15
18
18
10
10
10
10
18
18
7
7
7
26
26
25
4
27
13
8
8
5
5
6
6
6
6
4
4
4
4
5
5
8
8
8
8
9
6
4
4
10
10
10
24
15
15
15
18
5
5
8
8
8
9
9
26
26
7
7
7
22
9
9
7
7
26
26
8
8
6
6
24
25
25
26
1
3
27
6
6
3
3
7
7
8
8
1
12
12
12
3
3
6
15
15
15
10
43
12
52
9
26
51
45
22
40
41
9
17
44
15
18
42
18
38
25
47
10
24
46
39
10
38
24
46
25
47
15
42
16
43
45
11
19
47
28
53
35
16
43
27
53
24
46
18
42
28
21
29
30
27
53
43
22
40
41
26
-9.22237
-179.55604
61.24999
-43.71374
-164.25397
74.04784
-31.80047
-94.56308
23.04219
142.13693
33.26229
60.60436
-54.40189
176.51979
-56.82621
61.56538
19.33171
-172.15563
-152.77167
23.85030
59.64222
-68.47499
174.96056
37.27452
-13.43151
178.06374
83.70741
-158.55846
85.15699
-98.22103
158.12074
-84.84909
-177.38000
-56.86209
-156.00185
178.41296
-1.32056
1.79162
-22.42613
-18.76757
0.73753
53.94323
-67.51547
-73.64799
45.36072
54.50280
-62.06165
-179.40278
-61.01119
-153.36441
-77.06953
159.58262
41.30511
59.89299
178.90171
59.13852
135.78466
-106.61007
12.48467
143.89989
0.00093
-0.00122
-0.00998
-0.00105
0.00186
-0.00184
-0.00619
0.01125
0.00163
0.00733
0.00381
-0.01271
0.00493
-0.00143
-0.01427
-0.00240
0.00188
-0.00293
-0.01259
-0.01196
-0.01340
-0.01196
-0.00671
-0.00553
-0.00448
0.00118
-0.00070
-0.00190
0.01267
0.01330
-0.01088
-0.00860
-0.00247
-0.00741
0.01149
0.00108
0.00186
0.00035
-0.00019
0.00287
0.00289
-0.00269
0.00173
-0.00483
-0.00484
-0.00103
0.00421
-0.01553
-0.00365
-0.00410
0.00973
0.00853
0.00211
0.00344
0.00343
-0.01111
-0.00242
-0.01203
-0.00634
0.00552
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Restricting
Restricting
Restricting
Restricting
Restricting
Restricting
Restricting
Restricting
Restricting
Restricting
Restricting
18
19
19
19
19
20
20
20
20
21
22
23
23
23
24
24
24
25
26
26
26
26
26
27
27
27
27
27
28
28
29
29
30
30
35
36
37
38
39
39
40
41
42
43
44
45
46
47
large
large
large
large
large
large
large
large
large
large
large
step
step
step
step
step
step
step
step
step
step
step
in
in
in
in
in
in
in
in
in
in
in
mode
mode
mode
mode
mode
mode
mode
mode
mode
mode
mode
9
25
25
25
25
13
13
13
13
12
15
2
2
2
7
7
7
26
10
10
25
25
25
3
3
13
13
13
1
1
12
12
12
12
27
23
2
9
22
22
15
15
8
6
5
24
7
26
4
31
34
41
57
64
65
67
86
93
97
eval=
eval=
eval=
eval=
eval=
eval=
eval=
eval=
eval=
eval=
eval=
10
11
11
11
26
14
14
14
27
4
8
1
3
3
6
10
10
10
7
9
11
11
11
2
5
14
14
14
2
4
4
21
4
21
3
2
3
10
15
15
8
8
6
7
3
7
10
10
51
48
49
50
47
32
33
34
35
52
42
28
27
53
43
26
51
51
46
38
48
49
50
37
44
32
33
34
37
52
52
31
52
31
53
37
53
51
40
41
42
42
43
46
53
46
51
51
3.0D-02
3.6D-02
3.6D-02
3.8D-02
4.2D-02
4.9D-02
4.9D-02
4.9D-02
5.7D-02
6.2D-02
6.5D-02
-103.06111
-56.22867
55.87891
179.83586
-177.94190
125.75135
-122.13757
1.58862
179.02336
39.45348
19.37405
21.19428
56.83686
-64.69718
175.02070
-36.83281
-158.53100
-27.35942
80.90132
-47.58744
124.02226
-123.87015
0.08680
171.67810
171.66212
-55.86580
56.24528
179.97148
-93.78911
93.34544
-83.89438
145.32858
157.82811
-97.65391
162.00973
-88.39851
50.14407
65.45155
-80.24848
161.21845
136.97931
-103.92595
177.53011
58.45626
-69.32916
85.32308
-40.79687
149.26256
step=-3.2D-01
step=-5.9D-01
step= 3.1D-01
step= 3.5D-01
step=-3.1D-01
step=-4.3D-01
step=-3.2D-01
step=-4.1D-01
step= 3.6D-01
step= 3.9D-01
step=-3.2D-01
0.00188
0.00102
-0.00184
-0.00023
0.00113
0.00178
-0.00304
-0.00093
0.00421
0.00473
0.00350
-0.00604
0.00399
0.00234
-0.00597
0.00222
-0.00148
0.00048
0.00102
0.00071
0.00168
-0.00118
0.00043
0.00415
0.00110
0.00319
-0.00164
0.00048
-0.00326
-0.00033
0.00353
0.00319
-0.00290
-0.00116
0.00281
-0.00459
0.00250
-0.00292
-0.00074
0.00126
-0.00612
-0.00042
0.00077
-0.00073
0.00108
-0.00156
-0.00269
0.00111
new=-3.0D-01
new=-3.0D-01
new= 3.0D-01
new= 3.0D-01
new=-3.0D-01
new=-3.0D-01
new=-3.0D-01
new=-3.0D-01
new= 3.0D-01
new= 3.0D-01
new=-3.0D-01
Restricting
Restricting
Restricting
Restricting
Restricting
Restricting
Restricting
Restricting
Restricting
Restricting
Restricting
Restricting
Restricting
Restricting
Restricting
large step in mode

large step in mode
large step in mode
large step in mode
large step in mode
large step in mode
large step in mode
large step in mode
large step in mode
large step in mode
large step in mode
large step in mode
large step in mode
large step in mode
overall step due to
ao basis
functions
atoms
closed shells
open shells
charge
wavefunction
input vectors
output vectors
use symmetry
symmetry adapt
=
=
=
=
=
=
=
=
=
=
=
99 eval= 6.6D-02 step= 5.5D-01

100 eval= 1.2D-01 step=-1.0D+00
101 eval= 1.2D-01 step=-9.6D-01
102 eval= 1.2D-01 step=-9.4D-01
103 eval= 1.2D-01 step=-9.4D-01
106 eval= 2.5D-01 step= 3.4D-01
138 eval= 4.5D-01 step= 3.7D-01
139 eval= 4.5D-01 step= 4.7D-01
146 eval= 5.2D-01 step= 4.6D-01
147 eval= 5.3D-01 step= 3.9D-01
148 eval= 5.3D-01 step= 3.9D-01
151 eval= 5.3D-01 step= 4.4D-01
152 eval= 5.3D-01 step= 4.5D-01
153 eval= 5.3D-01 step= 4.6D-01
large component. alpha= 0.71
NWChem SCF Module
-----------------
new= 3.0D-01
new=-3.0D-01
new=-3.0D-01
new=-3.0D-01
new=-3.0D-01
new= 3.0D-01
new= 3.0D-01
new= 3.0D-01
new= 3.0D-01
new= 3.0D-01
new= 3.0D-01
new= 3.0D-01
new= 3.0D-01
new= 3.0D-01
"ao basis"
295
53
104
0
0.00
RHF
./NoName.movecs
./NoName.movecs
F
F

-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C
6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
H
6-31G
2
2 2s
1619.9s
Loading old vectors from job with title :
1620.1s

1.000E-04

30
1.000E-07
---------------------------------------------Integral file
= ./NoName.aoints.0
= 65536
=
0
=
16
64

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1402.1634062868 1.49D+00 8.61D-02
457.6
2
-1402.3841795283 1.02D-01 1.25D-02
470.4
3
-1402.3863460951 8.88D-03 1.92D-03
487.2
4
-1402.3863817136 7.33D-04 9.12D-05
519.4
5
-1402.3863817926 4.38D-06 1.68D-06
547.0
Final RHF results
-----------------Total SCF
One-electron
Two-electron
Nuclear repulsion
energy
energy
energy
energy
= -1402.386381792649
= -7527.639852957238
= 3307.092680768365
= 2818.160790396225
Time for solution =

Final eigenvalues
----------------1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
1
-20.7983
-20.6416
-20.6277
-20.6015
-20.6009
-20.5492
-20.5416
-20.5409
-20.5259
-15.6745
-15.5678
-11.5283
-11.4415
-11.4049
-11.3867
-11.3782
-11.3718
-11.3630
-11.3489
-11.3225
-11.2947
-11.2449
166.1s
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
-11.2366
-11.2285
-11.2284
-11.2219
-11.0599
-1.6576
-1.5093
-1.4778
-1.4276
-1.4059
-1.3838
-1.3750
-1.3334
-1.3078
-1.3012
-1.2277
-1.1889
-1.1636
-1.0801
-1.0518
-1.0183
-1.0012
-0.9763
-0.9719
-0.9298
-0.8915
-0.8834
-0.8670
-0.8522
-0.8407
-0.8191
-0.7990
-0.7892
-0.7771
-0.7575
-0.7543
-0.7462
-0.7374
-0.7244
-0.7132
-0.6979
-0.6904
-0.6773
-0.6643
-0.6614
-0.6521
-0.6488
-0.6372
-0.6314
-0.6246
-0.6223
-0.6126
-0.6008
-0.5925
-0.5861
-0.5803
-0.5753
-0.5746
-0.5695
-0.5619
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
-0.5502
-0.5468
-0.5412
-0.5338
-0.5201
-0.5096
-0.4961
-0.4938
-0.4909
-0.4725
-0.4690
-0.4594
-0.4526
-0.4373
-0.4182
-0.4016
-0.3947
-0.3912
-0.3804
-0.3581
-0.3401
-0.1366
-0.0413
0.0599
0.1016
0.1161
0.1247
0.1453
0.1563
0.1683
0.1841
0.1886
-------------------------------------
Vector
Bfn.
----168
218
Vector
Bfn.
----213
150
146
Vector
Bfn.
----150
141
137
145
30 Occ=2.000000D+00 E=-1.477767D+00
MO Center= -6.7D-01, 5.6D+00, 6.6D-01, r^2= 1.1D+00
------------ ------------------- ------------ --------------0.400942 19 O s
164
0.368838 19 O s
0.258560 25 C s
163
-0.171122 19 O s
31 Occ=2.000000D+00 E=-1.427579D+00
MO Center= 7.5D-01, 1.4D+00, 6.8D-01, r^2= 4.4D+00
------------ ------------------- ------------ --------------0.420897 24 O s
209
0.367162 24 O s
-0.210831 17 O s
56
0.180419 7 C s
-0.172186 17 O s
208
-0.170505 24 O s
32 Occ=2.000000D+00 E=-1.405893D+00
MO Center= -6.8D-01, -8.8D-01, 9.4D-02, r^2= 4.3D+00
------------ ------------------- ------------ --------------0.427197 17 O s
146
0.346897 17 O s
-0.248646 16 O s
213
0.194597 24 O s
-0.184712 16 O s
209
0.169453 24 O s
-0.164833 17 O s
Vector
Bfn.
----177
110
Vector
Bfn.
----195
128
Vector
Bfn.
----231
168
83
Vector
Bfn.
----186
181
Vector
Bfn.
----204
199
Vector
Bfn.
----240
177
235
Vector
Bfn.
----157
74
Vector
Bfn.
----87
213
47
Vector
33 Occ=2.000000D+00 E=-1.383829D+00
MO Center= 2.6D+00, -2.4D+00, 2.4D-01, r^2= 1.1D+00
------------ ------------------- ------------ --------------0.425296 20 O s
173
0.380024 20 O s
0.255948 13 C s
172
-0.177038 20 O s
34 Occ=2.000000D+00 E=-1.375016D+00
MO Center= 1.2D+00, -4.8D-01, -2.7D+00, r^2= 9.2D-01
------------ ------------------- ------------ --------------0.473626 22 O s
191
0.425697 22 O s
0.198509 15 C s
190
-0.195816 22 O s
35 Occ=2.000000D+00 E=-1.333430D+00
MO Center= 1.9D-01, 4.4D+00, 6.6D-01, r^2= 2.2D+00
------------ ------------------- ------------ --------------0.421393 26 N s
227
0.331702 26 N s
-0.213855 19 O s
164
-0.196304 19 O s
0.171466 10 C s
226
-0.164162 26 N s
36 Occ=2.000000D+00 E=-1.307810D+00
MO Center= -4.0D+00, -2.3D+00, -1.2D+00, r^2= 8.9D-01
------------ ------------------- ------------ --------------0.490923 21 O s
182
0.439650 21 O s
-0.201241 21 O s
101
0.186018 12 C s
37 Occ=2.000000D+00 E=-1.301160D+00
MO Center= -1.3D-01, -4.1D+00, 2.3D+00, r^2= 1.2D+00
------------ ------------------- ------------ --------------0.492320 23 O s
200
0.426086 23 O s
-0.195892 23 O s
11
0.187948 2 C s
38 Occ=2.000000D+00 E=-1.227677D+00
MO Center= 1.2D+00, -2.9D+00, 3.9D-01, r^2= 2.1D+00
------------ ------------------- ------------ --------------0.426025 27 N s
236
0.349163 27 N s
-0.209345 20 O s
173
-0.185849 20 O s
-0.171789 27 N s
111
-0.167958 13 C px
39 Occ=2.000000D+00 E=-1.188881D+00
MO Center= 3.6D-01, 2.1D+00, -1.4D+00, r^2= 3.8D+00
------------ ------------------- ------------ ---------------0.273688 18 O py
65
0.255892 8 C s
-0.252277 9 C s
69
0.186540 8 C s
40 Occ=2.000000D+00 E=-1.163586D+00
MO Center= 1.4D-01, 2.8D+00, 1.2D-01, r^2= 4.8D+00
------------ ------------------- ------------ --------------0.221415 10 C s
83
0.208368 10 C s
-0.192143 24 O s
231
-0.166293 26 N s
0.152108 6 C s
41 Occ=2.000000D+00 E=-1.080136D+00
MO Center= 2.9D-01, 3.9D+00, 7.5D-01, r^2= 1.3D+01

----- ------------ ------------------- ------------ --------------96
0.258698 11 C s
92
0.256956 11 C s
Vector
Bfn.
----96
38
42 Occ=2.000000D+00 E=-1.051805D+00
MO Center= 3.9D-01, 1.2D+00, 6.0D-01, r^2= 1.9D+01
------------ ------------------- ------------ --------------0.207802 11 C s
92
0.193657 11 C s
0.159038 5 C s
20
0.150204 3 C s
Vector
43 Occ=2.000000D+00 E=-1.018255D+00
MO Center= 1.2D+00, -1.1D+00, -1.8D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------123
0.226735 14 C s
119
0.221533 14 C s
Vector
Bfn.
----60
78
56
213
195
Vector
Bfn.
----29
141
Vector
Bfn.
----123
240
24
Vector
Bfn.
----132
195
158
Vector
Bfn.
----229
218
220
Vector
44 Occ=2.000000D+00 E=-1.001199D+00
MO Center= 3.6D-01, 1.6D+00, -8.5D-01, r^2= 7.3D+00
------------ ------------------- ------------ --------------0.250845 7 C s
74
-0.199908 9 C s
-0.179452 9 C s
159
0.177933 18 O s
0.171661 7 C s
69
-0.171649 8 C s
-0.170312 24 O s
132
-0.160852 15 C s
0.156338 22 O s
45 Occ=2.000000D+00 E=-9.762590D-01
MO Center= -1.5D+00, -1.0D+00, -1.6D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.241726 4 C s
33
0.206716 4 C s
0.165327 16 O s
51
-0.150662 6 C s
46 Occ=2.000000D+00 E=-9.718870D-01
MO Center= 8.6D-01, -2.5D+00, 1.3D-01, r^2= 9.7D+00
------------ ------------------- ------------ --------------0.247154 14 C s
119
0.226185 14 C s
-0.176204 27 N s
20
0.152727 3 C s
0.152703 3 C s
47 Occ=2.000000D+00 E=-9.297730D-01
MO Center= 3.9D-01, 1.2D+00, -1.6D+00, r^2= 5.4D+00
------------ ------------------- ------------ --------------0.276249 15 C s
128
0.244419 15 C s
-0.211701 22 O s
60
0.183667 7 C s
-0.156654 18 O pz
48 Occ=2.000000D+00 E=-8.914977D-01
MO Center= 3.9D-02, 3.2D+00, 6.3D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.269116 26 N py
228
-0.192827 26 N px
0.190684 25 C s
168
-0.161697 19 O s
-0.152134 25 C py
49 Occ=2.000000D+00 E=-8.834167D-01
MO Center= -2.2D-01, 1.2D+00, -4.2D-01, r^2= 1.2D+01

----- ------------ ------------------- ------------ --------------158
0.258945 18 O pz
76
-0.167609 9 C py
139
-0.162709 16 O py
228
0.161852 26 N px
159
-0.155112 18 O s
Vector
Bfn.
----76
158
156
Vector
Bfn.
----51
60
Vector
Bfn.
----15
2
105
Vector
Bfn.
----157
228
86
78
Vector
Bfn.
----237
147
Vector
Bfn.
----156
139
Vector
Bfn.
----237
105
50 Occ=2.000000D+00 E=-8.670255D-01
MO Center= 2.2D-01, 2.3D+00, -1.2D+00, r^2= 6.6D+00
------------ ------------------- ------------ --------------0.304335 9 C py
264
0.189485 38 H s
-0.185169 18 O pz
69
0.166781 8 C s
0.163786 18 O px
60
0.152102 7 C s
51 Occ=2.000000D+00 E=-8.522059D-01
MO Center= -8.8D-02, 1.2D+00, -4.7D-01, r^2= 8.1D+00
------------ ------------------- ------------ --------------0.237227 6 C s
48
-0.172683 6 C px
-0.168855 7 C s
66
-0.151435 8 C px
52 Occ=2.000000D+00 E=-8.406521D-01
MO Center= -6.8D-01, -2.6D+00, 6.8D-01, r^2= 8.3D+00
------------ ------------------- ------------ --------------0.208918 2 C s
24
-0.199027 3 C s
0.185126 1 C s
6
0.157712 1 C s
-0.150472 12 C s
53 Occ=2.000000D+00 E=-8.191186D-01
MO Center= -9.8D-03, 1.9D+00, -5.1D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.236315 18 O py
69
0.210520 8 C s
-0.196222 26 N px
77
-0.178048 9 C pz
0.176211 10 C pz
161
0.173032 18 O py
-0.150504 9 C s
54 Occ=2.000000D+00 E=-7.989694D-01
MO Center= -3.1D-01, -1.7D+00, 2.6D-01, r^2= 9.7D+00
------------ ------------------- ------------ --------------0.195942 27 N px
41
0.179719 5 C pz
-0.161467 17 O px
55 Occ=2.000000D+00 E=-7.891663D-01
MO Center= -1.8D-01, 1.0D+00, -9.2D-01, r^2= 9.4D+00
------------ ------------------- ------------ --------------0.282730 18 O px
160
0.199245 18 O px
0.164288 16 O py
69
-0.150735 8 C s
56 Occ=2.000000D+00 E=-7.771238D-01
MO Center= -5.5D-02, -2.4D+00, 2.6D-01, r^2= 9.3D+00
------------ ------------------- ------------ --------------0.237069 27 N px
110
0.172988 13 C s
0.153916 12 C s
177
-0.152360 20 O s
Vector
57 Occ=2.000000D+00 E=-7.575210D-01
MO Center= -9.8D-02, 2.3D+00, 1.0D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------156
0.208014 18 O px
48
-0.170242 6 C px
Vector
Bfn.
----84
87
228
58 Occ=2.000000D+00 E=-7.542991D-01
MO Center= 1.9D-01, 2.5D+00, 2.6D-01, r^2= 8.7D+00
------------ ------------------- ------------ --------------0.218408 10 C px
230
-0.181098 26 N pz
-0.179925 10 C s
210
-0.159561 24 O px
-0.158927 26 N px
Vector
59 Occ=2.000000D+00 E=-7.462148D-01
MO Center= -2.4D-01, 2.0D+00, 4.0D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------139
0.151973 16 O py
220
0.150372 25 C py
Vector
Bfn.
----59
51
Vector
Bfn.
----59
212
60 Occ=2.000000D+00 E=-7.373726D-01
MO Center= 4.6D-02, 5.4D-01, 6.8D-02, r^2= 9.8D+00
------------ ------------------- ------------ --------------0.221275 7 C pz
158
0.192233 18 O pz
-0.151292 6 C s
61 Occ=2.000000D+00 E=-7.243898D-01
MO Center= -1.6D-01, -9.4D-01, 5.0D-01, r^2= 9.8D+00
------------ ------------------- ------------ --------------0.191865 7 C pz
140
-0.152712 16 O pz
0.150955 24 O pz
Vector
62 Occ=2.000000D+00 E=-7.131737D-01
MO Center= 1.3D-01, 2.7D+00, 5.7D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------229
-0.161396 26 N py
220
0.159796 25 C py
Vector
63 Occ=2.000000D+00 E=-6.978589D-01
MO Center= 3.9D-01, 1.1D+00, -8.7D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------156
0.184597 18 O px
Vector
Bfn.
----230
167
64 Occ=2.000000D+00 E=-6.904361D-01
MO Center= 4.6D-01, 1.6D+00, -8.1D-02, r^2= 1.7D+01
------------ ------------------- ------------ --------------0.139421 26 N pz
131
-0.128597 15 C pz
0.127030 19 O pz
Vector
65 Occ=2.000000D+00 E=-6.773196D-01
MO Center= 1.0D+00, -8.0D-01, -6.6D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------111
0.155786 13 C px
Vector
66 Occ=2.000000D+00 E=-6.642692D-01
MO Center= 2.7D-01, 1.6D+00, -1.2D-01, r^2= 2.0D+01

----- ------------ ------------------- ------------ --------------95
0.174916 11 C pz
Vector
67 Occ=2.000000D+00 E=-6.614104D-01
MO Center= 8.7D-01, 2.9D-01, -2.3D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------111
0.162794 13 C px
Vector
Bfn.
----219
165
95
68 Occ=2.000000D+00 E=-6.520541D-01
MO Center= -4.1D-01, 2.6D+00, 5.6D-01, r^2= 1.7D+01
------------ ------------------- ------------ --------------0.208844 25 C px
210
-0.186913 24 O px
-0.185647 19 O px
57
0.161250 7 C px
-0.159586 11 C pz
166
0.152034 19 O py
Vector
69 Occ=2.000000D+00 E=-6.488444D-01
MO Center= -2.5D-01, 5.5D-01, -2.9D-02, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------165
0.163148 19 O px
Vector
Bfn.
----210
165
94
219
Vector
Bfn.
----192
193
129
Vector
Bfn.
----93
288
165
Vector
Bfn.
----192
193
24
Vector
70 Occ=2.000000D+00 E=-6.372338D-01
MO Center= 3.6D-01, 3.0D+00, 4.9D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.232533 24 O px
84
0.189588 10 C px
-0.172529 19 O px
57
-0.170423 7 C px
-0.171157 11 C py
214
0.161302 24 O px
0.161861 25 C px
88
0.150104 10 C px
71 Occ=2.000000D+00 E=-6.313734D-01
MO Center= 1.2D+00, -3.8D-01, -1.1D+00, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.255845 22 O px
130
0.190185 15 C py
-0.167183 22 O py
196
0.165485 22 O px
-0.163038 15 C px
72 Occ=2.000000D+00 E=-6.246488D-01
MO Center= 5.2D-01, 5.7D+00, 1.4D+00, r^2= 8.0D+00
------------ ------------------- ------------ --------------0.283314 11 C px
94
-0.238481 11 C py
0.233178 50 H s
289
0.180890 50 H s
0.179636 19 O px
73 Occ=2.000000D+00 E=-6.223023D-01
MO Center= 7.4D-01, -1.8D+00, -4.1D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.211744 22 O px
23
0.164164 3 C pz
-0.160633 22 O py
112
-0.156225 13 C py
0.154139 3 C s
129
-0.154380 15 C px
74 Occ=2.000000D+00 E=-6.125681D-01
MO Center= 8.3D-01, -8.7D-01, -5.2D-01, r^2= 1.3D+01

----- ------------ --------------50
0.145753 6 C pz

----- ------------ --------------113
-0.145243 13 C pz
Vector
75 Occ=2.000000D+00 E=-6.008181D-01
MO Center= -6.4D-02, 1.8D-01, -8.1D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------68
0.167807 8 C pz
Vector
76 Occ=2.000000D+00 E=-5.925444D-01
MO Center= -5.8D-01, -2.1D+00, -1.4D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------102
0.180921 12 C px
Vector
Bfn.
----102
193
Vector
Bfn.
----120
14
Vector
Bfn.
----95
230
Vector
Bfn.
----203
13
77 Occ=2.000000D+00 E=-5.860604D-01
MO Center= -1.3D+00, -6.5D-01, -7.5D-01, r^2= 1.6D+01
------------ ------------------- ------------ --------------0.203720 12 C px
66
-0.153501 8 C px
0.153649 22 O py
148
0.150018 17 O py
78 Occ=2.000000D+00 E=-5.803368D-01
MO Center= -1.8D-01, -2.4D+00, 1.8D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.168827 14 C px
104
0.156927 12 C pz
0.156072 2 C pz
79 Occ=2.000000D+00 E=-5.753373D-01
MO Center= 5.5D-02, 3.8D+00, 4.7D-01, r^2= 1.7D+01
------------ ------------------- ------------ --------------0.200857 11 C pz
167
-0.191845 19 O pz
-0.150519 26 N pz
80 Occ=2.000000D+00 E=-5.746149D-01
MO Center= -4.6D-02, -2.2D+00, 4.7D-01, r^2= 1.8D+01
------------ ------------------- ------------ --------------0.196470 23 O pz
120
0.166759 14 C px
0.163630 2 C py
Vector
81 Occ=2.000000D+00 E=-5.694676D-01
MO Center= -2.5D-01, -2.3D+00, -2.7D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------183
0.207094 21 O px
174
0.168995 20 O px
Vector
Bfn.
----174
175
112
Vector
82 Occ=2.000000D+00 E=-5.619418D-01
MO Center= 2.3D-01, -3.0D+00, 3.2D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.209068 20 O px
202
0.189391 23 O py
0.169723 20 O py
183
-0.169287 21 O px
-0.166903 13 C py
83 Occ=2.000000D+00 E=-5.502438D-01
MO Center= 3.7D-02, -2.2D+00, -2.9D-01, r^2= 1.2D+01

----- ------------ --------------185
0.187065 21 O pz
120
0.165940 14 C px
Vector
Bfn.
----138
211
Vector
Bfn.
----140
212
215
Vector
Bfn.
----202
238
Vector
Bfn.
----211
215
58
85
212
Vector
Bfn.
----212
176
122
Vector
Bfn.
----202
24
Vector
Bfn.
----166
231
194
69

----- ------------ --------------138
-0.172008 16 O px
84 Occ=2.000000D+00 E=-5.467782D-01
MO Center= 4.8D-01, -1.1D+00, 1.5D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.283449 16 O px
142
0.238768 16 O px
0.189899 24 O py
215
0.165180 24 O py
85 Occ=2.000000D+00 E=-5.412123D-01
MO Center= 3.9D-01, -6.8D-01, 2.9D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.259992 16 O pz
144
0.209709 16 O pz
0.198221 24 O pz
211
0.195086 24 O py
0.165530 24 O py
216
0.157772 24 O pz
86 Occ=2.000000D+00 E=-5.338036D-01
MO Center= -2.4D-01, -2.8D+00, 8.0D-01, r^2= 7.5D+00
------------ ------------------- ------------ --------------0.211162 23 O py
13
-0.161881 2 C py
-0.161286 27 N py
87 Occ=2.000000D+00 E=-5.201426D-01
MO Center= 6.0D-01, 1.5D+00, 4.2D-01, r^2= 7.9D+00
------------ ------------------- ------------ --------------0.285300 24 O py
87
-0.258911 10 C s
0.250938 24 O py
60
0.213879 7 C s
-0.186400 7 C py
89
0.176035 10 C py
0.166352 10 C py
210
0.155506 24 O px
-0.156269 24 O pz
140
-0.151835 16 O pz
88 Occ=2.000000D+00 E=-5.095557D-01
MO Center= 1.7D+00, -1.9D+00, -1.6D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.225707 24 O pz
216
0.187450 24 O pz
-0.171811 20 O pz
175
0.157041 20 O py
0.153159 14 C pz
121
-0.151396 14 C py
89 Occ=2.000000D+00 E=-4.960967D-01
MO Center= -7.1D-01, -1.9D+00, 6.7D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.183154 23 O py
212
-0.167573 24 O pz
-0.155401 3 C s
90 Occ=2.000000D+00 E=-4.938003D-01
MO Center= 5.0D-03, 2.3D+00, -3.6D-02, r^2= 1.7D+01
------------ ------------------- ------------ --------------0.363711 19 O py
170
0.270653 19 O py
0.245418 26 N s
212
0.201970 24 O pz
0.196625 22 O pz
216
0.170345 24 O pz
-0.164092 8 C s
198
0.164805 22 O pz
Vector
Bfn.
----166
231
167
212
69
Vector
Bfn.
----234
167
228
Vector
Bfn.
----149
185
Vector
Bfn.
----193
192
196
Vector
Bfn.
----192
193
198
268
Vector
Bfn.
----140
194
198
31
Vector
Bfn.
----174
240
180
241
91 Occ=2.000000D+00 E=-4.909056D-01
MO Center= -6.9D-02, 3.2D+00, 4.8D-02, r^2= 1.6D+01
------------ ------------------- ------------ --------------0.391478 19 O py
170
0.293460 19 O py
0.231221 26 N s
194
-0.185864 22 O pz
0.179596 19 O pz
233
0.180139 26 N py
-0.158744 24 O pz
198
-0.157463 22 O pz
0.152978 8 C s
92 Occ=2.000000D+00 E=-4.724826D-01
MO Center= -3.3D-01, 3.1D+00, 5.4D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.328248 26 N pz
230
0.317438 26 N pz
-0.280348 19 O pz
171
-0.226833 19 O pz
-0.167658 26 N px
232
-0.161610 26 N px
93 Occ=2.000000D+00 E=-4.690194D-01
MO Center= -8.3D-01, -7.4D-01, -2.2D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.265215 17 O pz
153
0.220822 17 O pz
0.182687 21 O pz
42
-0.162683 5 C s
94 Occ=2.000000D+00 E=-4.593637D-01
MO Center= 3.1D-01, -9.4D-01, -8.2D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.291731 22 O py
197
0.239942 22 O py
0.220278 22 O px
68
0.189678 8 C pz
0.174478 22 O px
72
0.168189 8 C pz
95 Occ=2.000000D+00 E=-4.526296D-01
MO Center= 3.3D-01, -7.9D-01, -1.7D+00, r^2= 7.9D+00
------------ ------------------- ------------ --------------0.258919 22 O px
194
-0.231355 22 O pz
0.215299 22 O py
196
0.209829 22 O px
-0.205201 22 O pz
197
0.182559 22 O py
0.162755 40 H s
271
-0.150122 41 H s
96 Occ=2.000000D+00 E=-4.373396D-01
MO Center= -5.5D-01, -1.6D+00, 8.1D-02, r^2= 9.3D+00
------------ ------------------- ------------ --------------0.177175 16 O pz
144
0.173454 16 O pz
0.171272 22 O pz
149
0.166260 17 O pz
0.157283 22 O pz
4
-0.153938 1 C py
0.151433 4 C py
153
0.150471 17 O pz
97 Occ=2.000000D+00 E=-4.181682D-01
MO Center= 2.5D+00, -2.5D+00, 3.0D-01, r^2= 3.5D+00
------------ ------------------- ------------ --------------0.387658 20 O px
176
-0.342903 20 O pz
0.304231 27 N s
178
0.294359 20 O px
-0.260459 20 O pz
123
-0.196200 14 C s
0.196255 27 N px
175
-0.173435 20 O py
114
Vector
Bfn.
----24
251
Vector
Bfn.
----183
185
148
246
189
-0.169979 13 C s
115
0.163801 13 C px
98 Occ=2.000000D+00 E=-4.015694D-01
MO Center= -1.3D+00, -2.9D+00, 6.0D-01, r^2= 8.7D+00
------------ ------------------- ------------ --------------0.196158 3 C s
201
-0.180812 23 O px
-0.164377 31 H s
32
-0.156682 4 C pz
99 Occ=2.000000D+00 E=-3.947215D-01
MO Center= -2.2D+00, -2.6D+00, -4.2D-01, r^2= 8.2D+00
------------ ------------------- ------------ --------------0.281899 21 O px
187
0.238783 21 O px
-0.198089 21 O pz
102
-0.179459 12 C px
-0.179979 17 O py
247
0.161785 29 H s
0.159573 29 H s
152
-0.156505 17 O py
-0.157157 21 O pz
251
0.151162 31 H s
Vector 100 Occ=2.000000D+00 E=-3.911746D-01

MO Center= -1.1D+00, -3.0D+00, 9.5D-01, r^2= 6.5D+00
----- ------------ ------------------- ------------ --------------24
0.285538 3 C s
203
0.244833 23 O pz
148
0.221361 17 O py
207
0.200290 23 O pz
152
0.193595 17 O py
183
0.158347 21 O px
31
-0.152139 4 C py
201
-0.151603 23 O px
Vector 101 Occ=2.000000D+00 E=-3.803612D-01
MO Center= -1.5D+00, -2.9D+00, 2.0D-01, r^2= 8.9D+00
----- ------------ ------------------- ------------ --------------185
0.279686 21 O pz
203
0.238516 23 O pz
189
0.235142 21 O pz
104
-0.199158 12 C pz
207
0.186129 23 O pz
249
0.185345 30 H s
242
-0.162043 27 N py
238
-0.160834 27 N py
248
0.160657 30 H s
Vector 102 Occ=2.000000D+00 E=-3.581092D-01
MO Center= -6.3D-01, -3.1D+00, 8.6D-01, r^2= 7.0D+00
----- ------------ ------------------- ------------ --------------12
0.198814 2 C px
242
0.190949 27 N py
185
0.178361 21 O pz
261
-0.172346 36 H s
238
0.166048 27 N py
202
-0.161118 23 O py
22
-0.158074 3 C py
104
-0.154154 12 C pz
189
0.154635 21 O pz
3
-0.152768 1 C px
Vector 103 Occ=2.000000D+00 E=-3.400820D-01
MO Center= -8.4D-01, -2.9D+00, 9.9D-01, r^2= 5.5D+00
----- ------------ ------------------- ------------ --------------203
0.250294 23 O pz
207
0.216124 23 O pz
14
-0.205764 2 C pz
148
-0.197038 17 O py
152
-0.185779 17 O py
243
-0.179211 27 N pz
3
0.159345 1 C px
151
0.158980 17 O px
31
0.150105 4 C py
147
0.150038 17 O px
Vector 104 Occ=2.000000D+00 E=-1.365959D-01
MO Center= -1.7D+00, -3.4D+00, 1.1D+00, r^2= 2.5D+00

----- ------------ --------------9
0.405252 1 C pz
7
-0.324074 1 C px
263
-0.245207 37 H s
105
0.201931 12 C s
8
0.183818 1 C py

----- ------------ --------------5
0.347717 1 C pz
3
-0.273453 1 C px
293
-0.245316 52 H s
4
0.187965 1 C py
42
0.163950 5 C s
Vector 105 Occ=0.000000D+00 E=-4.134062D-02

MO Center= 1.7D-01, 3.3D+00, -1.3D+00, r^2= 2.1D+00
----- ------------ ------------------- ------------ --------------79
0.632778 9 C px
75
0.480299 9 C px
160
-0.384853 18 O px
156
-0.310780 18 O px
231
-0.209411 26 N s
291
0.182293 51 H s
60
-0.176449 7 C s
273
0.169905 42 H s
Vector 106 Occ=0.000000D+00 E= 5.989507D-02
MO Center= 2.0D+00, 8.9D-01, 7.9D-01, r^2= 3.1D+00
----- ------------ ------------------- ------------ --------------279
0.884659 45 H s
213
-0.499515 24 O s
215
0.362017 24 O py
211
0.280045 24 O py
87
-0.266290 10 C s
278
0.254260 45 H s
89
0.216991 10 C py
231
-0.212601 26 N s
60
0.208058 7 C s
62
0.208231 7 C py
Vector 107 Occ=0.000000D+00 E= 1.016170D-01
MO Center= 1.7D+00, -8.6D-01, -1.5D+00, r^2= 4.0D+00
----- ------------ ------------------- ------------ --------------267
0.811186 39 H s
195
-0.503857 22 O s
198
-0.368998 22 O pz
194
-0.301788 22 O pz
266
0.247209 39 H s
71
-0.237513 8 C py
135
-0.226155 15 C pz
271
-0.215757 41 H s
114
0.209433 13 C s
253
0.192381 32 H s
Vector 108 Occ=0.000000D+00 E= 1.161465D-01
MO Center= -2.2D-01, 5.7D+00, 9.3D-01, r^2= 3.1D+00
----- ------------ ------------------- ------------ --------------225
0.536204 25 C pz
287
-0.490291 49 H s
285
0.485443 48 H s
78
-0.462522 9 C s
221
0.399354 25 C pz
171
-0.364324 19 O pz
223
-0.288780 25 C px
90
-0.259512 10 C pz
51
-0.258017 6 C s
167
-0.250960 19 O pz
Vector 109 Occ=0.000000D+00 E= 1.247331D-01
MO Center= -3.4D+00, -8.8D-01, -9.9D-01, r^2= 4.7D+00
----- ------------ ------------------- ------------ --------------251
0.873768 31 H s
275
0.655839 43 H s
51
-0.469037 6 C s
186
-0.427790 21 O s
188
-0.417542 21 O py
52
0.401497 6 C px
184
-0.301050 21 O py
291
0.251588 51 H s
87
-0.236997 10 C s
250
0.172443 31 H s
Vector 110 Occ=0.000000D+00 E= 1.452722D-01
MO Center= 9.0D-01, -4.1D+00, 2.6D+00, r^2= 2.7D+00
----- ------------ --------------261

0.936952 36 H s
204
-0.402472 23 O s
6
-0.223561 1 C s
260
0.195780 36 H s
15
-0.179690 2 C s
----- ------------ --------------205

-0.469879 23 O px
201
-0.342666 23 O px
26
-0.199053 3 C py
25
-0.183219 3 C px
33
0.177862 4 C s
Vector 111 Occ=0.000000D+00 E= 1.563454D-01

MO Center= -7.5D-01, 2.9D+00, -2.0D-01, r^2= 8.4D+00
----- ------------ ------------------- ------------ --------------291
1.103168 51 H s
265
0.998750 38 H s
60
-0.795348 7 C s
80
-0.717137 9 C py
87
-0.698497 10 C s
281
0.699744 46 H s
88
0.566284 10 C px
275
0.523027 43 H s
51
-0.473586 6 C s
159
-0.446058 18 O s
Vector 112 Occ=0.000000D+00 E= 1.683114D-01
MO Center= 2.2D-01, 4.3D+00, -9.1D-01, r^2= 7.7D+00
----- ------------ ------------------- ------------ --------------265
1.635373 38 H s
78
-1.384028 9 C s
96
-0.775904 11 C s
159
0.561946 18 O s
80
-0.546931 9 C py
283
0.545593 47 H s
231
-0.523614 26 N s
289
0.504109 50 H s
81
0.499363 9 C pz
291
-0.415573 51 H s
Vector 113 Occ=0.000000D+00 E= 1.840593D-01
MO Center= 1.1D+00, 3.3D+00, 7.4D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------96
1.226562 11 C s
283
-0.933121 47 H s
289
-0.885865 50 H s
231
0.615013 26 N s
78
-0.587452 9 C s
265
0.565165 38 H s
287
-0.475826 49 H s
285
-0.456965 48 H s
232
0.420303 26 N px
281
-0.421018 46 H s
Vector 114 Occ=0.000000D+00 E= 1.886169D-01
MO Center= 2.4D-01, 1.8D+00, -9.0D-01, r^2= 9.1D+00
----- ------------ ------------------- ------------ --------------159
0.878892 18 O s
273
-0.853971 42 H s
265
-0.758261 38 H s
80
0.677480 9 C py
87
-0.664819 10 C s
291
0.602817 51 H s
275
0.563335 43 H s
69
0.559621 8 C s
78
0.515366 9 C s
90
0.459120 10 C pz
Vector 115 Occ=0.000000D+00 E= 1.918860D-01
MO Center= 1.9D+00, -1.4D+00, -1.4D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------255
0.528153 33 H s
96
-0.465546 11 C s
117
0.444136 13 C pz
289
0.408732 50 H s
159
-0.406042 18 O s
273
0.407030 42 H s
283
0.381193 47 H s
253
-0.349616 32 H s
116
-0.340846 13 C py
113
0.299310 13 C pz
Vector 116 Occ=0.000000D+00 E= 2.246257D-01
MO Center= 3.6D-02, 3.9D+00, 1.1D+00, r^2= 1.4D+01
----- ------------ --------------96

1.499000 11 C s
285
-0.985737 48 H s
287
-0.881724 49 H s
291
-0.729708 51 H s
69
0.621006 8 C s
----- ------------ --------------281

1.037859 46 H s
87
0.956324 10 C s
222
-0.761264 25 C s
273
-0.642107 42 H s
277
0.597004 44 H s
Vector 117 Occ=0.000000D+00 E= 2.301847D-01

MO Center= -5.9D-02, 3.6D+00, 7.8D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------87
1.188024 10 C s
96
-1.054216 11 C s
275
-0.917995 43 H s
287
0.902988 49 H s
285
0.863005 48 H s
52
-0.732790 6 C px
281
0.720689 46 H s
69
0.600534 8 C s
97
0.599918 11 C px
283
-0.598583 47 H s
Vector 118 Occ=0.000000D+00 E= 2.449812D-01
MO Center= -4.1D-01, 1.3D+00, -4.5D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------87
-1.180686 10 C s
51
1.166278 6 C s
275
-1.046259 43 H s
291
0.851768 51 H s
132
0.686590 15 C s
271
-0.573853 41 H s
81
0.563663 9 C pz
273
-0.552913 42 H s
70
0.543117 8 C px
277
-0.511277 44 H s
Vector 119 Occ=0.000000D+00 E= 2.496962D-01
MO Center= 6.8D-01, -7.2D-01, -1.2D+00, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------123
1.242232 14 C s
269
-0.947718 40 H s
273
0.858942 42 H s
132
0.703103 15 C s
87
-0.672010 10 C s
255
-0.656806 33 H s
253
-0.637239 32 H s
291
0.556978 51 H s
259
-0.522035 35 H s
133
-0.505569 15 C px
Vector 120 Occ=0.000000D+00 E= 2.551849D-01
MO Center= -3.1D-02, 8.9D-01, -2.1D+00, r^2= 9.9D+00
----- ------------ ------------------- ------------ --------------271
-1.509306 41 H s
132
1.416087 15 C s
275
0.954142 43 H s
134
0.584462 15 C py
52
0.569811 6 C px
135
-0.515919 15 C pz
51
-0.493898 6 C s
269
-0.489407 40 H s
24
0.476460 3 C s
78
-0.472207 9 C s
Vector 121 Occ=0.000000D+00 E= 2.604373D-01
MO Center= 7.5D-01, 2.6D+00, -2.6D-03, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------69
1.223756 8 C s
273
-1.145767 42 H s
231
0.981513 26 N s
289
0.876732 50 H s
96
-0.695808 11 C s
90
-0.651517 10 C pz
89
-0.620549 10 C py
51
-0.552044 6 C s
70
0.525439 8 C px
61
-0.521664 7 C px
Vector 122 Occ=0.000000D+00 E= 2.649544D-01
MO Center= 1.3D+00, -1.4D+00, -9.8D-01, r^2= 1.7D+01
----- ------------ --------------123

1.430732 14 C s
253
-0.791988 32 H s
259
-0.620458 35 H s
255
-0.489727 33 H s
72
-0.424928 8 C pz
----- ------------ --------------257

-0.837046 34 H s
269
0.730991 40 H s
273
-0.574784 42 H s
240
0.483568 27 N s
70
0.420538 8 C px
Vector 123 Occ=0.000000D+00 E= 2.705971D-01

MO Center= 2.8D-01, 2.9D+00, 2.6D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------87
1.271318 10 C s
60
1.058843 7 C s
231
-0.932245 26 N s
281
-0.914982 46 H s
88
0.885194 10 C px
285
-0.825363 48 H s
81
-0.783595 9 C pz
69
0.746048 8 C s
53
-0.629316 6 C py
291
0.595277 51 H s
Vector 124 Occ=0.000000D+00 E= 2.797694D-01
MO Center= 1.5D-01, 6.1D+00, 1.6D+00, r^2= 8.6D+00
----- ------------ ------------------- ------------ --------------287
1.590287 49 H s
99
-1.170576 11 C pz
285
-1.169643 48 H s
97
0.753428 11 C px
281
0.488426 46 H s
69
-0.431401 8 C s
289
-0.424258 50 H s
88
-0.421799 10 C px
60
-0.417899 7 C s
291
-0.381137 51 H s
Vector 125 Occ=0.000000D+00 E= 2.856494D-01
MO Center= 5.9D-01, 3.0D+00, 7.4D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------289
1.192404 50 H s
283
-0.977539 47 H s
96
-0.812779 11 C s
98
0.677005 11 C py
269
0.629225 40 H s
60
0.599256 7 C s
285
-0.576774 48 H s
277
0.518457 44 H s
271
-0.493236 41 H s
295
0.483900 53 H s
Vector 126 Occ=0.000000D+00 E= 2.942895D-01
MO Center= 2.6D-01, 4.4D-01, 1.4D+00, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------281
0.916386 46 H s
295
-0.895846 53 H s
87
0.844054 10 C s
289
0.825276 50 H s
123
0.781856 14 C s
96
-0.724116 11 C s
15
0.715097 2 C s
24
0.710331 3 C s
263
-0.711838 37 H s
283
-0.676826 47 H s
Vector 127 Occ=0.000000D+00 E= 3.034021D-01
MO Center= -5.3D-02, 2.4D+00, -1.6D-01, r^2= 8.6D+00
----- ------------ ------------------- ------------ --------------78
1.610816 9 C s
51
1.507442 6 C s
60
-1.250243 7 C s
90
1.110976 10 C pz
80
-0.807282 9 C py
222
0.706633 25 C s
159
-0.644812 18 O s
89
-0.602636 10 C py
63
0.553710 7 C pz
141
-0.528157 16 O s
Vector 128 Occ=0.000000D+00 E= 3.097738D-01
MO Center= 2.0D+00, -3.0D+00, -8.3D-01, r^2= 1.2D+01
----- ------------ --------------257

1.342556 34 H s
124
-1.107173 14 C px
125
-0.637888 14 C py
24
0.582181 3 C s
132
-0.547095 15 C s
----- ------------ --------------253

-1.158354 32 H s
255
-0.790438 33 H s
123
0.600790 14 C s
114
-0.544918 13 C s
69
0.539378 8 C s
Vector 129 Occ=0.000000D+00 E= 3.141258D-01

MO Center= 3.2D-02, 2.7D-01, -4.6D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------271
0.933486 41 H s
62
0.887239 7 C py
89
0.888417 10 C py
135
0.823985 15 C pz
295
-0.794181 53 H s
24
0.762026 3 C s
71
0.737653 8 C py
293
0.674644 52 H s
33
-0.644027 4 C s
159
-0.616565 18 O s
Vector 130 Occ=0.000000D+00 E= 3.208067D-01
MO Center= -6.8D-01, -2.9D+00, -7.7D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------105
1.336660 12 C s
249
-1.002573 30 H s
257
1.005773 34 H s
247
-0.992961 29 H s
123
-0.888622 14 C s
259
-0.710958 35 H s
107
-0.685528 12 C py
60
0.677256 7 C s
69
-0.380081 8 C s
78
-0.379082 9 C s
Vector 131 Occ=0.000000D+00 E= 3.243448D-01
MO Center= 4.1D-01, -1.1D+00, -8.3D-02, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------295
1.118322 53 H s
257
0.879832 34 H s
277
-0.717528 44 H s
24
-0.679534 3 C s
135
0.638865 15 C pz
124
-0.611285 14 C px
105
-0.553508 12 C s
293
-0.528016 52 H s
72
0.508818 8 C pz
255
-0.510220 33 H s
Vector 132 Occ=0.000000D+00 E= 3.353997D-01
MO Center= 9.9D-01, -3.1D+00, -4.7D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------253
1.232806 32 H s
255
-1.161545 33 H s
126
-0.800257 14 C pz
125
0.703988 14 C py
263
-0.697899 37 H s
15
0.679006 2 C s
249
-0.537010 30 H s
259
-0.465142 35 H s
24
0.440369 3 C s
124
-0.424465 14 C px
Vector 133 Occ=0.000000D+00 E= 3.395094D-01
MO Center= 5.0D-01, 4.3D+00, 7.7D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------222
2.330074 25 C s
96
-1.299037 11 C s
98
1.272369 11 C py
223
1.000538 25 C px
99
0.802423 11 C pz
53
0.776552 6 C py
78
-0.697732 9 C s
225
0.661566 25 C pz
231
-0.661218 26 N s
97
0.649417 11 C px
Vector 134 Occ=0.000000D+00 E= 3.415274D-01
MO Center= -7.2D-01, -3.3D+00, -5.7D-01, r^2= 1.3D+01
----- ------------ --------------247

1.212594 29 H s
123
-0.987282 14 C s
105
-0.837062 12 C s
107
0.489396 12 C py
114
0.418287 13 C s
----- ------------ --------------255

1.022680 33 H s
259
-0.846529 35 H s
245
0.546192 28 H s
125
-0.471643 14 C py
117
-0.415944 13 C pz
Vector 135 Occ=0.000000D+00 E= 3.510328D-01

MO Center= -6.2D-01, 6.4D-02, -3.4D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------69
1.548513 8 C s
132
-1.282110 15 C s
293
-1.045308 52 H s
33
0.939941 4 C s
54
0.727359 6 C pz
60
-0.711842 7 C s
269
0.709490 40 H s
81
0.654315 9 C pz
61
-0.608228 7 C px
222
0.606221 25 C s
Vector 136 Occ=0.000000D+00 E= 3.583453D-01
MO Center= -1.0D+00, -2.7D+00, -5.0D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------249
1.263010 30 H s
123
-1.041048 14 C s
114
0.877934 13 C s
105
-0.802733 12 C s
132
-0.742005 15 C s
259
-0.709525 35 H s
24
0.678692 3 C s
293
0.663132 52 H s
33
-0.634532 4 C s
106
-0.632513 12 C px
Vector 137 Occ=0.000000D+00 E= 3.621797D-01
MO Center= -7.5D-01, -1.5D-01, 5.8D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------222
1.187747 25 C s
293
1.019153 52 H s
51
-0.881492 6 C s
33
-0.864224 4 C s
62
-0.829910 7 C py
53
-0.795188 6 C py
263
-0.739688 37 H s
15
0.699213 2 C s
63
-0.687267 7 C pz
90
0.664244 10 C pz
Vector 138 Occ=0.000000D+00 E= 3.751673D-01
MO Center= 1.0D-01, 4.7D-01, -2.8D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------132
1.414058 15 C s
222
1.200685 25 C s
72
0.985096 8 C pz
60
0.975896 7 C s
295
-0.947746 53 H s
69
-0.880697 8 C s
71
0.880234 8 C py
134
0.727698 15 C py
135
0.705752 15 C pz
87
-0.695937 10 C s
Vector 139 Occ=0.000000D+00 E= 3.839783D-01
MO Center= -3.1D-01, -3.2D-01, -2.7D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------132
0.966504 15 C s
222
-0.962024 25 C s
133
0.906825 15 C px
263
-0.784637 37 H s
168
0.696335 19 O s
72
0.686744 8 C pz
69
-0.661212 8 C s
269
0.589636 40 H s
60
-0.586352 7 C s
195
-0.580217 22 O s
Vector 140 Occ=0.000000D+00 E= 3.865465D-01
MO Center= 4.5D-01, -1.6D+00, -5.9D-02, r^2= 1.2D+01
----- ------------ --------------240

-1.270563 27 N s
42
0.826018 5 C s
126
-0.692004 14 C pz
27
-0.676719 3 C pz
133
0.600000 15 C px
----- ------------ --------------114

1.227164 13 C s
132
0.778739 15 C s
90
-0.683203 10 C pz
150
-0.663348 17 O s
26
-0.593403 3 C py
Vector 141 Occ=0.000000D+00 E= 3.944592D-01

MO Center= -5.1D-01, 3.2D-01, 4.9D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------263
1.048642 37 H s
15
-0.949720 2 C s
277
-0.835267 44 H s
168
0.801414 19 O s
223
0.775524 25 C px
61
-0.742933 7 C px
72
0.715599 8 C pz
269
0.699389 40 H s
24
0.657712 3 C s
134
0.658926 15 C py
Vector 142 Occ=0.000000D+00 E= 4.096905D-01
MO Center= -3.0D-01, -1.9D-01, 1.6D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------60
1.168474 7 C s
89
1.129530 10 C py
61
-1.120971 7 C px
42
-1.055244 5 C s
114
0.845047 13 C s
245
0.831482 28 H s
6
-0.818484 1 C s
15
0.695255 2 C s
159
-0.683676 18 O s
63
-0.665071 7 C pz
Vector 143 Occ=0.000000D+00 E= 4.111011D-01
MO Center= 3.1D-01, -1.4D+00, 7.7D-02, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------114
1.530736 13 C s
61
1.021543 7 C px
123
-0.940744 14 C s
126
-0.826260 14 C pz
141
0.756081 16 O s
213
-0.669334 24 O s
116
-0.659326 13 C py
125
-0.657536 14 C py
6
-0.610627 1 C s
62
-0.593676 7 C py
Vector 144 Occ=0.000000D+00 E= 4.216439D-01
MO Center= -8.8D-01, -1.5D+00, 5.4D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------245
1.241301 28 H s
6
-1.109341 1 C s
114
-0.924600 13 C s
24
0.892387 3 C s
54
0.887210 6 C pz
44
0.762749 5 C py
62
0.658297 7 C py
168
-0.654666 19 O s
51
0.645592 6 C s
263
0.625331 37 H s
Vector 145 Occ=0.000000D+00 E= 4.245778D-01
MO Center= -2.1D-01, 7.2D-02, -8.9D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------51
1.474447 6 C s
134
1.051145 15 C py
69
-1.036173 8 C s
195
0.940687 22 O s
24
-0.887792 3 C s
90
-0.874450 10 C pz
60
-0.814099 7 C s
132
-0.787717 15 C s
63
0.742596 7 C pz
15
0.719291 2 C s
Vector 146 Occ=0.000000D+00 E= 4.294499D-01
MO Center= 2.8D-02, 7.1D-01, -1.2D-01, r^2= 1.4D+01
----- ------------ --------------60

1.324985 7 C s
87
-1.115492 10 C s
89
0.887546 10 C py
78
0.829386 9 C s
88
-0.782583 10 C px
----- ------------ --------------62

1.181313 7 C py
44
-0.886274 5 C py
71
-0.869767 8 C py
80
-0.823374 9 C py
81
-0.767426 9 C pz
Vector 147 Occ=0.000000D+00 E= 4.450213D-01

MO Center= 5.3D-02, -8.2D-01, -4.3D-02, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------42
1.096787 5 C s
114
-0.969184 13 C s
71
0.918207 8 C py
26
-0.852169 3 C py
25
0.817692 3 C px
62
-0.787172 7 C py
60
-0.771544 7 C s
243
-0.728850 27 N pz
78
-0.689390 9 C s
44
-0.677157 5 C py
Vector 148 Occ=0.000000D+00 E= 4.552351D-01
MO Center= -8.5D-01, -2.5D+00, 6.5D-01, r^2= 8.1D+00
----- ------------ ------------------- ------------ --------------15
1.552136 2 C s
27
-1.294926 3 C pz
25
1.059026 3 C px
105
0.964431 12 C s
18
-0.773625 2 C pz
245
-0.731375 28 H s
33
-0.717282 4 C s
43
-0.668193 5 C px
107
0.655801 12 C py
240
-0.653119 27 N s
Vector 149 Occ=0.000000D+00 E= 4.618585D-01
MO Center= -3.6D-01, -2.4D-01, -7.0D-02, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------24
1.708070 3 C s
33
1.126484 4 C s
114
-0.914533 13 C s
105
-0.908715 12 C s
168
0.844690 19 O s
223
0.808487 25 C px
44
0.760489 5 C py
52
-0.762855 6 C px
42
-0.752548 5 C s
60
0.745377 7 C s
Vector 150 Occ=0.000000D+00 E= 4.673697D-01
MO Center= -1.4D+00, -2.0D+00, 1.8D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------51
1.199393 6 C s
26
1.093204 3 C py
105
1.097261 12 C s
43
-0.809975 5 C px
106
-0.805727 12 C px
186
-0.806533 21 O s
150
-0.724918 17 O s
34
0.609204 4 C px
45
-0.588641 5 C pz
60
-0.563427 7 C s
Vector 151 Occ=0.000000D+00 E= 4.811777D-01
MO Center= -1.6D+00, -2.1D+00, 5.5D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------51
1.186511 6 C s
245
-1.035301 28 H s
7
-0.966754 1 C px
18
-0.954057 2 C pz
35
0.942423 4 C py
105
-0.943668 12 C s
186
0.844431 21 O s
60
-0.817021 7 C s
69
-0.694006 8 C s
52
0.676355 6 C px
Vector 152 Occ=0.000000D+00 E= 4.947906D-01
MO Center= -1.8D-01, 2.5D+00, -3.0D-02, r^2= 1.4D+01
----- ------------ --------------87

2.554006 10 C s
231
-1.397704 26 N s
69
-1.247696 8 C s
88
0.968884 10 C px
232
0.884519 26 N px
----- ------------ --------------223

-1.464039 25 C px
168
-1.360889 19 O s
81
-1.045341 9 C pz
96
0.950622 11 C s
62
-0.864497 7 C py
Vector 153 Occ=0.000000D+00 E= 5.183287D-01

MO Center= -1.1D+00, -2.8D+00, -3.3D-02, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------33
1.241547 4 C s
177
-1.237707 20 O s
34
-1.224208 4 C px
108
-1.206725 12 C pz
105
-1.160343 12 C s
36
-1.138891 4 C pz
106
-1.140974 12 C px
114
1.083020 13 C s
116
1.016861 13 C py
245
0.814547 28 H s
-----------------------------------------------------------write
read
awrite
aread
wait
-------------------calls:
5997
22
0
131912
131912
data(b): 3.14e+09 1.15e+07 0.00e+00 6.92e+10
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 = 0.00819436 y =
0.04325504 z = -0.03353261

-----------------17545.662916285764
-618.878540910478
18.873796571921
-618.878540910478
6685.132796124922
-56.700589418892
18.873796571921
-56.700589418892
18810.017356101172

-------------------------------------Atom
----------1 C
6
2 C
6
3 C
6
4 C
6
5 C
6
6 C
6
7 C
6
8 C
6
9 C
6
10 C
6
11 C
6
12 C
6
13 C
6
14 C
6
15 C
6
Charge
-----6.46
5.75
6.02
5.89
5.43
5.86
5.79
5.92
5.50
6.10
6.53
5.93
5.28
6.54
5.92
Shell Charges
------------------------------------------------------2.00 0.60 2.05 0.57 1.25
2.00 0.66 1.99 0.55 0.54
2.00 0.64 2.03 0.67 0.68
2.00 0.66 1.96 0.62 0.66
2.00 0.68 1.99 0.44 0.33
2.00 0.65 2.02 0.60 0.60
2.00 0.65 2.03 0.60 0.52
2.00 0.66 1.99 0.64 0.63
2.00 0.77 1.84 0.42 0.47
2.00 0.65 2.05 0.68 0.73
2.00 0.65 2.11 0.74 1.03
2.00 0.68 2.05 0.57 0.64
2.00 0.74 1.91 0.27 0.37
2.00 0.65 2.11 0.74 1.05
2.00 0.67 2.04 0.59 0.62
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
O
O
O
O
O
O
O
O
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
8
8
8
8
8
8
8
8
8
6
7
7
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
8.79
8.73
8.59
8.61
8.71
8.66
8.70
8.66
8.77
5.26
7.89
7.81
0.90
0.82
0.87
0.74
0.80
0.79
0.80
0.60
0.75
0.93
0.68
0.60
0.78
0.80
0.74
0.79
0.86
0.51
0.78
0.56
0.77
0.76
0.82
0.68
0.92
0.82
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
0.53
0.54
0.55
0.32
0.53
0.53
0.53
0.49
0.32
0.55
0.53
0.29
0.54
0.54
0.53
0.54
0.55
0.26
0.54
0.49
0.52
0.52
0.54
0.51
0.54
0.54
0.86
0.86
0.89
0.90
0.90
0.91
0.90
0.91
0.88
0.75
0.74
0.74
0.37
0.28
0.32
0.42
0.27
0.27
0.27
0.11
0.42
0.38
0.15
0.32
0.24
0.27
0.21
0.25
0.32
0.25
0.24
0.07
0.25
0.24
0.28
0.17
0.38
0.28
2.97
2.97
2.93
2.85
2.85
2.78
2.79
2.77
2.81
1.92
2.56
2.55
1.07
1.06
1.03
1.08
1.09
1.06
1.07
1.08
1.10
0.25
0.92
0.90
1.90
1.84
1.73
1.79
1.88
1.92
1.94
1.90
1.98
0.35
1.68
1.62

-----------------------------------------------L
0
x y z
- - 0 0 0
total
-----0.000000
open
---0.000000
nuclear
------208.000000
1
1
1
1 0 0
0 1 0
0 0 1
2.899532
7.841035
-0.944566
0.000000
0.000000
0.000000
1.990436
5.609507
-4.796283
2
2
2
2
2
2
2
1
1
0
0
0
-147.362455
-7.309131
1.192291
-116.575438
9.912617
-127.377446
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
2172.373917
343.084678
-15.530848
8047.881744
89.513927
1499.815182
0
1
0
2
1
0
0
0
1
0
1
2
5997 records with
0 large values
Line search:
step= 0.71 grad=-9.7D-01 hess= 4.7D-01 energy= -1402.386382 mode=downhill
new step= 1.02
predicted energy= -1402.433298
-------Step 1
No.
---1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
Tag
Charge
X
Y
Z
---------------- ---------- -------------- -------------- -------------C
6.0000
-1.80359418
-3.74748500
1.15327533
C
6.0000
-0.65901627
-3.34474910
2.04041025
C
6.0000
0.27352878
-2.35561583
1.28425515
C
6.0000
-2.41834238
-2.71183918
0.23108105
C
6.0000
-0.57687273
-1.27999793
0.60339443
C
6.0000
-0.13329444
0.99611766
-0.38107392
C
6.0000
0.25276993
2.08880888
0.65021165
C
6.0000
0.65308498
1.26696274
-1.70321786
C
6.0000
0.13197480
3.62343986
-1.37043586
C
6.0000
-0.14733806
3.46819139
0.12221223
C
6.0000
0.71223681
6.79685718
1.88150768
C
6.0000
-3.34439794
-3.24581852
-0.87735500
C
6.0000
2.30533682
-2.89492529
-0.10003525
C
6.0000
2.85840739
-3.84740814
-1.14106680
C
6.0000
0.48068737
0.18706179
-2.81769021
O
8.0000
0.24159749
-0.25744677
0.11137136
O
8.0000
-1.41740525
-1.83111990
-0.30528135
O
8.0000
0.36963576
2.65517063
-2.11799453
O
8.0000
-1.09164499
6.01138508
0.49011194
O
8.0000
2.98231042
-1.92848577
0.32871762
O
8.0000
-4.35052162
-2.41473676
-1.36003878
O
8.0000
1.52928966
-0.72599842
-2.87672482
O
8.0000
-0.00212510
-4.45150647
2.57253013
O
8.0000
1.61099476
2.05091046
0.97345838
C
6.0000
-0.02376480
5.77974273
1.04157437
N
7.0000
0.51747058
4.53598216
0.86851778
N
7.0000
1.03463699
-3.11384128
0.28024575
H
1.0000
-2.26735708
-4.69452242
1.29557162
H
1.0000
-3.80199583
-4.14331123
-0.47483410
H
1.0000
-2.64679237
-3.54052828
-1.67436226
H
1.0000
-4.04934497
-1.10725545
-1.12038010
H
1.0000
2.80869757
-4.86699749
-0.77477962
H
1.0000
2.23530372
-3.82570769
-2.02990133
H
1.0000
3.87042318
-3.58411774
-1.38329213
H
1.0000
0.52333825
-3.84582876
-0.14865872
H
1.0000
1.29001558
-4.14292291
2.87694526
H
1.0000
-1.04995238
-2.70794954
2.88335262
H
1.0000
0.01802942
4.57812792
-1.84277220
H
1.0000
1.91246158
-1.10606245
-1.62507418
H
1.0000
-0.48110187
-0.29657575
-2.64197755
H
1.0000
0.42389949
0.72173017
-3.76679026
H
1.0000
1.70808364
1.20056007
-1.44658668
H
1.0000
-1.20240171
1.09990369
-0.56746657
H
1.0000
-1.19960698
-0.88501181
1.44730882
45
46
47
48
49
50
51
52
53
H
H
H
H
H
H
H
H
H
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
2.07030400
-0.38149792
1.37130744
0.89571212
0.05532583
1.63747833
-1.22741047
-3.11828678
0.94954239
0.76770116
1.92741613
4.31795643
7.67602835
7.11966349
6.42848486
3.59793001
-2.07351561
-1.84503466
0.96283799
1.53415858
1.31351046
1.27836155
2.67754939
2.29094778
0.18158612
0.84550069
1.95055328
Atomic Mass
----------C
O
N
H
12.000000
15.994910
14.003070
1.007825
2780.6117713646

---------------------------X
Y
Z
---------------- ---------------- ---------------2.9374143691
8.0626725106
-6.9652725012
NWChem SCF Module
-----------------
ao basis
functions
atoms
closed shells
open shells
charge
wavefunction
input vectors
output vectors
use symmetry
symmetry adapt
=
=
=
=
=
=
=
=
=
=
=
"ao basis"
295
53
104
0
0.00
RHF
./NoName.movecs
./NoName.movecs
F
F

-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C
6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
H
6-31G
2
2 2s
2450.1s
2450.3s

:
1.000E-04
30
1.000E-07
---------------------------------------------Integral file
= ./NoName.aoints.0
= 65536
=
0
=
16
64

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1402.4301077812 6.05D-01 3.04D-02
620.9
2
-1402.4687566835 4.29D-02 5.57D-03
632.6
3
-1402.4691137847 1.32D-03 1.72D-04
651.3
4
-1402.4691142520 9.27D-06 1.44D-06
677.1
Final RHF results
-----------------Total SCF
One-electron
Two-electron
Nuclear repulsion
energy
energy
energy
energy
= -1402.469114251975
= -7453.262792263397
= 3270.181906646872
= 2780.611771364551
Time for solution =

Final eigenvalues
----------------1
2
3
4
5
6
7
8
9
10
11
1
-20.7930
-20.6441
-20.6273
-20.6075
-20.5971
-20.5528
-20.5440
-20.5409
-20.5230
-15.6710
-15.5674
128.0s
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
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-------------------------------------
Vector
Bfn.
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218
Vector
Bfn.
----141
136
29 Occ=2.000000D+00 E=-1.475620D+00
MO Center= -5.6D-01, 5.6D+00, 6.7D-01, r^2= 1.9D+00
------------ ------------------- ------------ --------------0.401354 19 O s
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0.369579 19 O s
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MO Center= -8.4D-02, -1.3D-01, 1.2D-01, r^2= 2.6D+00
------------ ------------------- ------------ --------------0.456557 16 O s
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150
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Vector
Bfn.
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208
150
Vector
Bfn.
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150
110
Vector
Bfn.
----150
177
141
Vector
Bfn.
----195
190
Vector
Bfn.
----231
168
83
213
Vector
Bfn.
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181
Vector
Bfn.
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199
Vector
0.155412
5 C s
31 Occ=2.000000D+00 E=-1.405906D+00
MO Center= 9.2D-01, 1.7D+00, 7.3D-01, r^2= 3.5D+00
------------ ------------------- ------------ --------------0.444467 24 O s
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0.385522 24 O s
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MO Center= 1.2D+00, -1.8D+00, 1.3D-01, r^2= 5.2D+00
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MO Center= 5.2D-01, -1.7D+00, 1.9D-02, r^2= 5.6D+00
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MO Center= 1.3D+00, -5.1D-01, -2.7D+00, r^2= 1.1D+00
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MO Center= 2.8D-01, 4.4D+00, 6.9D-01, r^2= 2.2D+00
------------ ------------------- ------------ --------------0.422636 26 N s
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MO Center= -4.0D+00, -2.5D+00, -1.2D+00, r^2= 1.1D+00
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MO Center= -8.7D-02, -4.1D+00, 2.3D+00, r^2= 1.4D+00
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MO Center= 1.2D+00, -2.9D+00, 3.9D-01, r^2= 2.1D+00
----- ------------ ------------------- ------------ ---------------
240
177
235
Vector
Bfn.
----65
157
Vector
Bfn.
----87
213
Vector
Bfn.
----96
91
Vector
Bfn.
----20
38
Vector
Bfn.
----123
51
Vector
Bfn.
----60
159
123
Vector
Bfn.
----123
29
Vector
Bfn.
----29
51
0.424527 27 N s
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236
173
111
0.349115 27 N s
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39 Occ=2.000000D+00 E=-1.176057D+00
MO Center= 3.7D-01, 2.2D+00, -1.4D+00, r^2= 4.2D+00
------------ ------------------- ------------ --------------0.253379 8 C s
74
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69
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MO Center= 1.5D-01, 2.8D+00, 8.5D-02, r^2= 4.7D+00
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0.208101 10 C s
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231
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41 Occ=2.000000D+00 E=-1.075707D+00
MO Center= 4.5D-01, 5.1D+00, 1.1D+00, r^2= 9.5D+00
------------ ------------------- ------------ --------------0.305406 11 C s
92
0.299425 11 C s
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MO Center= 4.7D-01, -4.4D-01, 4.3D-01, r^2= 1.5D+01
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0.176770 3 C s
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MO Center= 7.2D-01, 2.3D-01, -4.0D-01, r^2= 1.4D+01
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119
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87
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MO Center= 5.3D-01, 7.5D-01, -8.5D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.204195 7 C s
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MO Center= 9.9D-02, -3.1D+00, 2.1D-01, r^2= 8.2D+00
------------ ------------------- ------------ --------------0.227314 14 C s
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240
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MO Center= -8.5D-01, -6.6D-01, -3.0D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.196709 4 C s
33
0.171926 4 C s
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141
0.167593 16 O s
Vector
Bfn.
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60
Vector
Bfn.
----229
168
47 Occ=2.000000D+00 E=-9.319415D-01
MO Center= 3.9D-01, 1.2D+00, -1.6D+00, r^2= 5.6D+00
------------ ------------------- ------------ --------------0.286257 15 C s
128
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195
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MO Center= -1.8D-01, 2.5D+00, 6.3D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.262812 26 N py
218
0.185794 25 C s
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228
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Vector
49 Occ=2.000000D+00 E=-8.757052D-01
MO Center= -3.2D-01, 1.4D+00, -1.5D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------158
0.220292 18 O pz
228
0.185621 26 N px
Vector
Bfn.
----76
264
69
Vector
Bfn.
----51
66
Vector
Bfn.
----24
20
Vector
Bfn.
----157
228
86
78
50 Occ=2.000000D+00 E=-8.644371D-01
MO Center= 1.7D-01, 2.4D+00, -1.4D+00, r^2= 7.2D+00
------------ ------------------- ------------ --------------0.334902 9 C py
158
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132
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51 Occ=2.000000D+00 E=-8.483668D-01
MO Center= -1.4D-01, 1.3D+00, -4.8D-01, r^2= 9.6D+00
------------ ------------------- ------------ --------------0.245218 6 C s
60
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48
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MO Center= -3.0D-01, -2.1D+00, 5.9D-01, r^2= 8.9D+00
------------ ------------------- ------------ --------------0.212200 3 C s
2
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6
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MO Center= 1.7D-01, 2.3D+00, -5.0D-01, r^2= 9.3D+00
------------ ------------------- ------------ --------------0.249351 18 O py
69
0.200480 8 C s
-0.196389 26 N px
77
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0.184547 10 C pz
161
0.183885 18 O py
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Vector
54 Occ=2.000000D+00 E=-7.902583D-01
MO Center= -2.5D-01, -2.1D+00, 2.4D-01, r^2= 8.8D+00
----- ------------ ------------------- ------------ --------------237
0.213568 27 N px
41
0.158071 5 C pz
Vector
55 Occ=2.000000D+00 E=-7.793754D-01
MO Center= -5.1D-01, 5.5D-01, -5.8D-01, r^2= 1.4D+01

----- ------------ --------------156
0.249467 18 O px
105
0.161294 12 C s
Vector
Bfn.
----237
110
Vector
Bfn.
----168
222
84
Vector
Bfn.
----87
210
Vector
Bfn.
----156
139
42

----- ------------ --------------160
0.175747 18 O px
56 Occ=2.000000D+00 E=-7.743402D-01
MO Center= 7.5D-03, -1.3D+00, 2.5D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.203074 27 N px
15
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MO Center= -8.2D-02, 3.5D+00, 3.4D-01, r^2= 1.1D+01
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218
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0.152762 10 C px
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MO Center= 2.6D-01, 2.6D+00, 2.2D-01, r^2= 1.1D+01
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0.161541 10 C px
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MO Center= -1.4D-01, 1.2D+00, -2.0D-02, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.219933 18 O px
48
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160
0.160038 18 O px
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Vector
60 Occ=2.000000D+00 E=-7.276063D-01
MO Center= -1.5D-01, 4.6D-02, 1.6D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------59
0.196625 7 C pz
158
0.176179 18 O pz
Vector
Bfn.
----59
158
Vector
Bfn.
----140
229
Vector
61 Occ=2.000000D+00 E=-7.131893D-01
MO Center= -5.0D-02, 1.7D-01, 4.9D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.229981 7 C pz
212
0.179920 24 O pz
0.169885 18 O pz
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MO Center= 1.1D-01, 2.1D+00, 4.2D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.184024 16 O pz
49
0.167188 6 C py
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MO Center= 4.1D-01, 1.7D+00, -8.9D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------156
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Vector
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MO Center= 5.3D-01, 1.8D+00, 1.9D-02, r^2= 1.9D+01
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0.144881 11 C pz
Vector
Bfn.
----111
121
65 Occ=2.000000D+00 E=-6.738185D-01
MO Center= 1.3D+00, -1.2D+00, -6.2D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.175849 13 C px
175
-0.153155 20 O py
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Vector
66 Occ=2.000000D+00 E=-6.616978D-01
MO Center= 3.9D-01, 2.4D+00, -4.3D-01, r^2= 1.7D+01
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0.181403 11 C pz
131
0.176432 15 C pz
Vector
67 Occ=2.000000D+00 E=-6.553749D-01
MO Center= 7.4D-01, -5.7D-01, -2.4D-01, r^2= 1.3D+01
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0.172438 13 C px
175
-0.160867 20 O py
Vector
Bfn.
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168
210
94
68 Occ=2.000000D+00 E=-6.476287D-01
MO Center= -2.9D-01, 3.9D+00, 6.5D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.259952 19 O px
219
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166
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0.172180 24 O px
221
-0.167264 25 C pz
0.152470 11 C py
Vector
69 Occ=2.000000D+00 E=-6.420229D-01
MO Center= -7.2D-01, -6.6D-01, 9.2D-02, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------140
0.156968 16 O pz
Vector
Bfn.
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57
214
Vector
Bfn.
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112
Vector
70 Occ=2.000000D+00 E=-6.311036D-01
MO Center= 6.3D-01, 2.9D+00, 6.4D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.260381 24 O px
94
-0.189257 11 C py
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84
0.184879 10 C px
0.181749 24 O px
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MO Center= 1.2D+00, -3.6D-01, -6.6D-01, r^2= 1.7D+01
------------ ------------------- ------------ --------------0.216979 22 O px
130
0.174900 15 C py
0.155144 13 C py
72 Occ=2.000000D+00 E=-6.214993D-01
MO Center= 5.6D-01, 4.3D+00, 1.2D+00, r^2= 1.6D+01
----- ------------ ------------------- ------------ ---------------
93
288
289
Vector
Bfn.
----192
196
Vector
Bfn.
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192
0.237596 11 C px
0.199886 50 H s
0.157152 50 H s
94
165
-0.202744 11 C py
0.177652 19 O px
73 Occ=2.000000D+00 E=-6.179973D-01
MO Center= 7.3D-01, -1.0D+00, -6.7D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.241491 22 O px
130
0.178221 15 C py
0.159293 22 O px
193
-0.152469 22 O py
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MO Center= 1.1D+00, -7.8D-01, -7.2D-01, r^2= 1.3D+01
------------ ------------------- ------------ ---------------0.143299 13 C pz
50
0.140380 6 C pz
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Vector
75 Occ=2.000000D+00 E=-5.974516D-01
MO Center= 3.9D-01, 2.1D-01, -5.3D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------68
0.175451 8 C pz
131
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Vector
Bfn.
----102
193
76 Occ=2.000000D+00 E=-5.894047D-01
MO Center= -5.2D-01, -1.6D+00, -5.1D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.173601 12 C px
138
-0.166060 16 O px
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Vector
77 Occ=2.000000D+00 E=-5.819513D-01
MO Center= -1.4D+00, 5.3D-02, -4.3D-01, r^2= 2.1D+01
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0.219572 12 C px
184
0.189705 21 O py
Vector
Bfn.
----95
167
78 Occ=2.000000D+00 E=-5.749496D-01
MO Center= 1.4D-01, 1.2D+00, 5.4D-02, r^2= 2.3D+01
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193
0.129623 22 O py
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Vector
79 Occ=2.000000D+00 E=-5.738948D-01
MO Center= -2.5D-02, 5.0D-02, 3.1D-01, r^2= 2.3D+01
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0.152284 14 C px
Vector
Bfn.
----203
13
Vector
80 Occ=2.000000D+00 E=-5.717136D-01
MO Center= 1.5D-01, -3.2D+00, 5.3D-01, r^2= 1.2D+01
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120
0.190563 14 C px
0.180416 2 C py
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MO Center= -2.8D-01, -2.2D+00, -4.7D-01, r^2= 1.3D+01
----- ------------ --------------183

0.206320 21 O px
174
0.165335 20 O px
Vector
Bfn.
----175
174
121
Vector
Bfn.
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185
Vector
Bfn.
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138
201
Vector
Bfn.
----211
140
----- ------------ --------------104

-0.170975 12 C pz
82 Occ=2.000000D+00 E=-5.545180D-01
MO Center= 2.7D-01, -3.0D+00, 2.4D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.187761 20 O py
183
-0.185116 21 O px
0.179535 20 O px
112
-0.165423 13 C py
0.154571 14 C py
203
-0.151947 23 O pz
83 Occ=2.000000D+00 E=-5.438347D-01
MO Center= -6.3D-01, -1.6D+00, -2.5D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.252600 16 O px
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0.211797 16 O px
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149
0.154576 17 O pz
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MO Center= 2.8D-01, -1.1D+00, 4.9D-01, r^2= 1.2D+01
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0.218158 24 O py
0.202547 16 O px
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0.163491 16 O px
0.159769 23 O px
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MO Center= 3.0D-01, -8.7D-01, 2.1D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.177055 24 O py
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0.168048 6 C px
0.165867 16 O pz
203
0.150725 23 O pz
Vector
86 Occ=2.000000D+00 E=-5.274910D-01
MO Center= 1.6D-01, -1.9D+00, 7.9D-01, r^2= 1.1D+01
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-0.160179 27 N py
202
0.157074 23 O py
Vector
Bfn.
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212
147
144
Vector
Bfn.
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194
Vector
87 Occ=2.000000D+00 E=-5.237228D-01
MO Center= 7.4D-02, -2.4D-02, 1.2D-01, r^2= 1.2D+01
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140
0.199747 16 O pz
0.175001 24 O pz
60
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0.171113 17 O px
211
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0.157167 16 O pz
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MO Center= 1.4D+00, -8.8D-01, -3.5D-01, r^2= 1.1D+01
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0.243020 24 O pz
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198
0.151965 22 O pz
89 Occ=2.000000D+00 E=-4.968839D-01
MO Center= 1.1D+00, -9.5D-01, -2.7D-02, r^2= 1.3D+01
----- ------------ ------------------- ------------ ---------------
212
194
198
Vector
Bfn.
----185
24
Vector
Bfn.
----166
231
233
222
229
Vector
Bfn.
----193
197
196
230
185
Vector
Bfn.
----230
167
193
232
165
Vector
Bfn.
----149
153
202
185
Vector
Bfn.
----194
192
196
212
Vector
0.236801 24 O pz
0.180276 22 O pz
0.151859 22 O pz
216
140
176
0.201087 24 O pz
-0.159186 16 O pz
0.150300 20 O pz
90 Occ=2.000000D+00 E=-4.944819D-01
MO Center= -1.0D+00, -2.3D+00, 1.9D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.183053 21 O pz
202
0.178191 23 O py
-0.165937 3 C s
91 Occ=2.000000D+00 E=-4.903288D-01
MO Center= -5.7D-01, 5.6D+00, 6.5D-01, r^2= 5.3D+00
------------ ------------------- ------------ --------------0.521150 19 O py
170
0.390151 19 O py
0.318421 26 N s
167
0.201376 19 O pz
0.201888 26 N py
96
-0.178783 11 C s
-0.165855 25 C s
224
0.156358 25 C py
0.156102 26 N py
92 Occ=2.000000D+00 E=-4.717361D-01
MO Center= -2.4D-01, -1.2D-01, -9.8D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.264167 22 O py
192
0.239592 22 O px
0.211240 22 O py
149
-0.195565 17 O pz
0.187920 22 O px
234
0.169596 26 N pz
0.162240 26 N pz
153
-0.160287 17 O pz
-0.155443 21 O pz
93 Occ=2.000000D+00 E=-4.694711D-01
MO Center= 1.0D-01, 3.3D+00, -9.2D-02, r^2= 1.1D+01
------------ ------------------- ------------ ---------------0.298926 26 N pz
234
-0.300359 26 N pz
0.273372 19 O pz
171
0.220808 19 O pz
0.187320 22 O py
228
0.184346 26 N px
0.184681 26 N px
192
0.158497 22 O px
-0.154494 19 O px
233
0.154136 26 N py
94 Occ=2.000000D+00 E=-4.657653D-01
MO Center= -5.6D-01, -1.2D+00, -2.0D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.210454 17 O pz
193
0.194469 22 O py
0.181023 17 O pz
42
-0.171984 5 C s
-0.166599 23 O py
197
0.159899 22 O py
0.156257 21 O pz
192
0.152825 22 O px
95 Occ=2.000000D+00 E=-4.627556D-01
MO Center= 3.5D-01, -4.9D-01, -1.3D+00, r^2= 9.0D+00
------------ ------------------- ------------ --------------0.248806 22 O pz
198
0.217986 22 O pz
-0.200711 22 O px
140
0.170679 16 O pz
-0.161924 22 O px
131
-0.151926 15 C pz
-0.151006 24 O pz
96 Occ=2.000000D+00 E=-4.405487D-01
MO Center= -1.0D+00, -2.3D+00, 5.1D-01, r^2= 7.7D+00

----- ------------ ------------------- ------------ --------------149
-0.192622 17 O pz
4
0.178349 1 C py
31
-0.177851 4 C py
153
-0.169190 17 O pz
147
0.160975 17 O px
33
0.158126 4 C s
277
0.150419 44 H s
Vector
Bfn.
----174
240
180
203
241
Vector
Bfn.
----183
251
184
4
Vector
Bfn.
----183
185
201
189
205
97 Occ=2.000000D+00 E=-4.175937D-01
MO Center= 2.0D+00, -2.5D+00, 4.0D-01, r^2= 5.9D+00
------------ ------------------- ------------ --------------0.372248 20 O px
176
-0.314694 20 O pz
0.294007 27 N s
178
0.281560 20 O px
-0.238036 20 O pz
123
-0.187045 14 C s
-0.182670 23 O pz
175
-0.167614 20 O py
0.160220 27 N px
115
0.153947 13 C px
98 Occ=2.000000D+00 E=-4.114278D-01
MO Center= -1.7D+00, -2.8D+00, 1.6D-01, r^2= 9.1D+00
------------ ------------------- ------------ --------------0.187202 21 O px
32
0.184888 4 C pz
0.173873 31 H s
187
0.161537 21 O px
0.158127 21 O py
202
0.156381 23 O py
0.153535 1 C py
176
0.152783 20 O pz
99 Occ=2.000000D+00 E=-4.039982D-01
MO Center= -2.0D+00, -3.2D+00, 2.9D-01, r^2= 9.3D+00
------------ ------------------- ------------ --------------0.282642 21 O px
187
0.235517 21 O px
-0.212861 21 O pz
24
0.208422 3 C s
-0.196736 23 O px
203
0.176020 23 O pz
-0.169875 21 O pz
102
-0.162639 12 C px
-0.152968 23 O px
Vector 100 Occ=2.000000D+00 E=-3.976101D-01

MO Center= -9.6D-01, -3.0D+00, 7.3D-01, r^2= 7.3D+00
----- ------------ ------------------- ------------ --------------148
0.263947 17 O py
152
0.229722 17 O py
24
0.228155 3 C s
203
0.223456 23 O pz
185
0.193788 21 O pz
207
0.180788 23 O pz
243
-0.168725 27 N pz
189
0.155049 21 O pz
Vector 101 Occ=2.000000D+00 E=-3.842816D-01
MO Center= -9.8D-01, -2.9D+00, 2.4D-01, r^2= 8.5D+00
----- ------------ ------------------- ------------ --------------185
0.205188 21 O pz
203
0.205175 23 O pz
104
-0.178439 12 C pz
239
0.177767 27 N pz
238
-0.176759 27 N py
189
0.173197 21 O pz
176
-0.171723 20 O pz
293
0.167710 52 H s
242
-0.164808 27 N py
249
0.162124 30 H s
Vector 102 Occ=2.000000D+00 E=-3.690224D-01
MO Center= -9.3D-01, -3.3D+00, 8.5D-01, r^2= 7.6D+00
----- ------------ ------------------- ------------ ---------------
185
3
104
202
32
0.216585 21 O pz
-0.181670 1 C px
-0.175023 12 C pz
-0.163952 23 O py
0.152951 4 C pz
189
12
203
242
261
0.184733
0.182495
-0.165212
0.162463
-0.150248
21
2
23
27
36
O
C
O
N
H
pz
px
pz
py
s
Vector 103 Occ=2.000000D+00 E=-3.520214D-01

MO Center= -3.9D-01, -2.7D+00, 8.2D-01, r^2= 5.5D+00
----- ------------ ------------------- ------------ --------------243
0.225878 27 N pz
203
-0.212681 23 O pz
148
0.206104 17 O py
239
0.192542 27 N pz
152
0.186450 17 O py
207
-0.183205 23 O pz
14
0.178666 2 C pz
242
-0.174812 27 N py
151
-0.172242 17 O px
147
-0.169663 17 O px
Vector 104 Occ=2.000000D+00 E=-1.418909D-01
MO Center= -1.7D+00, -3.5D+00, 1.1D+00, r^2= 2.5D+00
----- ------------ ------------------- ------------ --------------9
0.399898 1 C pz
5
0.341282 1 C pz
7
-0.332749 1 C px
3
-0.290527 1 C px
263
-0.248982 37 H s
293
-0.249662 52 H s
105
0.186290 12 C s
4
0.173864 1 C py
8
0.169640 1 C py
259
-0.158561 35 H s
Vector 105 Occ=0.000000D+00 E=-3.639064D-02
MO Center= 1.9D-01, 3.5D+00, -1.3D+00, r^2= 2.0D+00
----- ------------ ------------------- ------------ --------------79
0.633059 9 C px
75
0.481986 9 C px
160
-0.390924 18 O px
156
-0.313421 18 O px
231
-0.220446 26 N s
291
0.184398 51 H s
60
-0.177520 7 C s
273
0.154947 42 H s
Vector 106 Occ=0.000000D+00 E= 8.164343D-02
MO Center= 1.8D+00, 9.3D-01, 7.5D-01, r^2= 3.4D+00
----- ------------ ------------------- ------------ --------------279
0.900139 45 H s
213
-0.546835 24 O s
215
0.372731 24 O py
211
0.278612 24 O py
231
-0.269439 26 N s
87
-0.265683 10 C s
278
0.239290 45 H s
60
0.214626 7 C s
89
0.215011 10 C py
283
0.206650 47 H s
Vector 107 Occ=0.000000D+00 E= 1.174867D-01
MO Center= -7.5D-02, 5.6D+00, 9.1D-01, r^2= 4.5D+00
----- ------------ ------------------- ------------ --------------225
0.503732 25 C pz
287
-0.488616 49 H s
285
0.483681 48 H s
78
-0.420221 9 C s
221
0.376963 25 C pz
171
-0.347957 19 O pz
223
-0.309496 25 C px
51
-0.265845 6 C s
90
-0.258221 10 C pz
291
0.255076 51 H s
Vector 108 Occ=0.000000D+00 E= 1.192802D-01
MO Center= 1.4D+00, -3.3D-01, -1.4D+00, r^2= 7.0D+00
----- ------------ ------------------- ------------ --------------267
0.756207 39 H s
195
-0.529017 22 O s
159
71
78
134
0.393821 18 O s
-0.347586 8 C py
-0.264979 9 C s
-0.220943 15 C py
198
194
291
87
-0.356600
-0.285216
-0.249776
0.219249
22
22
51
10
O
O
H
C
pz
pz
s
s
Vector 109 Occ=0.000000D+00 E= 1.413375D-01

MO Center= -2.9D+00, -3.3D-01, -8.4D-01, r^2= 8.9D+00
----- ------------ ------------------- ------------ --------------251
0.808333 31 H s
275
0.788721 43 H s
51
-0.593231 6 C s
291
0.551065 51 H s
52
0.449230 6 C px
87
-0.438667 10 C s
186
-0.411543 21 O s
188
-0.378104 21 O py
60
-0.343038 7 C s
281
0.308411 46 H s
Vector 110 Occ=0.000000D+00 E= 1.551086D-01
MO Center= -1.0D+00, 1.2D+00, -1.2D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------291
0.937521 51 H s
60
-0.708720 7 C s
159
-0.631610 18 O s
281
0.597623 46 H s
87
-0.557435 10 C s
80
-0.471957 9 C py
251
-0.463327 31 H s
88
0.458651 10 C px
231
0.409209 26 N s
265
0.393616 38 H s
Vector 111 Occ=0.000000D+00 E= 1.586236D-01
MO Center= 3.5D-01, -9.4D-01, 8.1D-01, r^2= 2.2D+01
----- ------------ ------------------- ------------ --------------265
0.977865 38 H s
261
-0.719398 36 H s
78
-0.597929 9 C s
80
-0.391004 9 C py
205
0.345185 23 O px
291
0.346586 51 H s
159
0.340042 18 O s
87
-0.327363 10 C s
204
0.318758 23 O s
71
-0.303549 8 C py
Vector 112 Occ=0.000000D+00 E= 1.620334D-01
MO Center= 6.3D-01, 2.1D-01, -7.1D-02, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------265
1.073741 38 H s
78
-0.826776 9 C s
159
0.643728 18 O s
261
0.594471 36 H s
81
0.468235 9 C pz
71
-0.372747 8 C py
271
0.313921 41 H s
273
-0.315055 42 H s
80
-0.300705 9 C py
96
-0.298212 11 C s
Vector 113 Occ=0.000000D+00 E= 1.822568D-01
MO Center= 4.8D-01, 3.5D+00, -3.6D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------265
1.204313 38 H s
78
-0.932766 9 C s
96
-0.826589 11 C s
80
-0.733457 9 C py
283
0.660298 47 H s
289
0.645956 50 H s
87
0.583671 10 C s
159
-0.548683 18 O s
291
-0.504813 51 H s
273
0.447232 42 H s
Vector 114 Occ=0.000000D+00 E= 1.852915D-01
MO Center= 9.3D-01, 2.3D+00, 3.2D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------96
1.128315 11 C s
265
0.754326 38 H s
231
78
291
285
0.662774 26 N s
-0.630642 9 C s
-0.549621 51 H s
-0.480669 48 H s
289
283
87
273
-0.653008
-0.630679
0.492642
0.463896
50
47
10
42
H
H
C
H
s
s
s
s
Vector 115 Occ=0.000000D+00 E= 1.912795D-01

MO Center= 1.8D+00, -4.1D-01, 2.7D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------96
0.921976 11 C s
289
-0.594758 50 H s
255
-0.518479 33 H s
283
-0.494659 47 H s
117
-0.422040 13 C pz
287
-0.381015 49 H s
285
-0.377449 48 H s
231
0.367844 26 N s
265
0.362607 38 H s
253
0.310314 32 H s
Vector 116 Occ=0.000000D+00 E= 2.215724D-01
MO Center= -3.1D-01, 1.4D+00, 2.5D-01, r^2= 9.5D+00
----- ------------ ------------------- ------------ --------------281
1.230374 46 H s
87
1.192246 10 C s
69
0.916375 8 C s
273
-0.871414 42 H s
60
-0.847596 7 C s
275
-0.838421 43 H s
52
-0.771350 6 C px
277
0.739274 44 H s
132
0.651304 15 C s
42
-0.635296 5 C s
Vector 117 Occ=0.000000D+00 E= 2.270908D-01
MO Center= 3.9D-01, 5.7D+00, 1.4D+00, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------96
1.513581 11 C s
285
-1.155553 48 H s
287
-1.121114 49 H s
222
-0.929662 25 C s
283
0.831455 47 H s
97
-0.746775 11 C px
275
0.638784 43 H s
289
0.566549 50 H s
98
0.545948 11 C py
51
-0.537438 6 C s
Vector 118 Occ=0.000000D+00 E= 2.368117D-01
MO Center= -6.0D-01, 1.7D+00, -3.3D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------87
1.680504 10 C s
291
-0.926198 51 H s
132
-0.879996 15 C s
51
-0.839869 6 C s
275
0.833598 43 H s
53
-0.648085 6 C py
81
-0.591253 9 C pz
141
-0.556159 16 O s
277
0.520253 44 H s
62
-0.515805 7 C py
Vector 119 Occ=0.000000D+00 E= 2.448769D-01
MO Center= 4.6D-01, 3.8D-01, -8.7D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------269
0.960800 40 H s
123
-0.846072 14 C s
273
-0.709598 42 H s
60
0.644722 7 C s
51
0.580865 6 C s
255
0.561915 33 H s
231
-0.549132 26 N s
133
0.539926 15 C px
89
0.493614 10 C py
96
0.493481 11 C s
Vector 120 Occ=0.000000D+00 E= 2.509946D-01
MO Center= -9.5D-02, 9.4D-01, -2.2D+00, r^2= 8.4D+00
----- ------------ ------------------- ------------ --------------271
-1.484797 41 H s
132
1.452333 15 C s
275
269
134
52
1.016191 43 H s
-0.622026 40 H s
0.543897 15 C py
0.528764 6 C px
51
78
135
54
-0.678517 6 C
-0.550719 9 C
-0.544148 15 C
0.494319 6 C
s
s
pz
pz
Vector 121 Occ=0.000000D+00 E= 2.519429D-01

MO Center= 6.6D-01, 2.2D+00, -2.1D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------273
1.155225 42 H s
231
-0.899599 26 N s
69
-0.856316 8 C s
96
0.676840 11 C s
60
0.614530 7 C s
88
0.597017 10 C px
291
0.579279 51 H s
89
0.571415 10 C py
70
-0.558464 8 C px
123
0.542932 14 C s
Vector 122 Occ=0.000000D+00 E= 2.610094D-01
MO Center= 3.5D-01, 2.6D+00, 7.4D-02, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------69
1.308421 8 C s
281
-1.040096 46 H s
88
0.861135 10 C px
81
-0.819309 9 C pz
291
0.792405 51 H s
87
0.775639 10 C s
273
-0.761997 42 H s
289
0.703405 50 H s
285
-0.628231 48 H s
159
-0.544300 18 O s
Vector 123 Occ=0.000000D+00 E= 2.647196D-01
MO Center= 1.8D+00, -2.7D+00, -1.1D+00, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------123
1.740378 14 C s
257
-0.943840 34 H s
253
-0.933744 32 H s
273
-0.764427 42 H s
259
-0.729721 35 H s
255
-0.661635 33 H s
240
0.569072 27 N s
69
0.531583 8 C s
269
0.440054 40 H s
271
-0.406521 41 H s
Vector 124 Occ=0.000000D+00 E= 2.788593D-01
MO Center= 2.3D-01, 5.1D+00, 1.7D+00, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------287
1.438289 49 H s
285
-1.103956 48 H s
99
-0.992263 11 C pz
97
0.827098 11 C px
289
-0.625639 50 H s
277
-0.515520 44 H s
281
0.425032 46 H s
283
0.407943 47 H s
42
0.386319 5 C s
87
0.387993 10 C s
Vector 125 Occ=0.000000D+00 E= 2.820785D-01
MO Center= 1.7D-01, 2.8D+00, 9.3D-01, r^2= 2.2D+01
----- ------------ ------------------- ------------ --------------285
0.950553 48 H s
287
-0.816552 49 H s
60
-0.703598 7 C s
99
0.704041 11 C pz
283
0.601783 47 H s
277
-0.587865 44 H s
289
-0.572307 50 H s
295
-0.567005 53 H s
81
-0.516889 9 C pz
42
0.511735 5 C s
Vector 126 Occ=0.000000D+00 E= 2.887593D-01
MO Center= 5.2D-01, 2.5D+00, 1.1D+00, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------289
1.215274 50 H s
96
-0.974511 11 C s
283
51
231
98
-0.900318 47 H s
0.776983 6 C s
0.661071 26 N s
0.534663 11 C py
60
281
141
15
-0.787463 7 C s
0.702248 46 H s
-0.545577 16 O s
0.519712 2 C s
Vector 127 Occ=0.000000D+00 E= 2.964400D-01

MO Center= 2.4D-02, 1.9D+00, -2.0D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------78
1.470817 9 C s
51
1.413816 6 C s
60
-0.923903 7 C s
89
-0.863398 10 C py
69
-0.779055 8 C s
90
0.757930 10 C pz
63
0.730244 7 C pz
80
-0.586968 9 C py
132
0.551192 15 C s
234
-0.539400 26 N pz
Vector 128 Occ=0.000000D+00 E= 3.061476D-01
MO Center= 7.0D-01, -1.4D+00, -1.8D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------24
1.048534 3 C s
253
-0.897398 32 H s
295
-0.791438 53 H s
123
0.740258 14 C s
62
0.657218 7 C py
257
0.654267 34 H s
255
-0.632604 33 H s
124
-0.620701 14 C px
293
0.586287 52 H s
87
-0.555773 10 C s
Vector 129 Occ=0.000000D+00 E= 3.079024D-01
MO Center= 8.9D-01, 2.8D-01, -8.6D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------257
-0.875789 34 H s
135
0.865791 15 C pz
271
0.775190 41 H s
124
0.678952 14 C px
253
0.616829 32 H s
71
0.600361 8 C py
96
-0.594957 11 C s
98
0.573344 11 C py
222
0.558794 25 C s
89
0.549620 10 C py
Vector 130 Occ=0.000000D+00 E= 3.186538D-01
MO Center= -1.3D+00, -2.7D+00, -4.8D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------105
1.448024 12 C s
247
-1.162117 29 H s
249
-0.967856 30 H s
257
0.745615 34 H s
107
-0.733309 12 C py
60
0.686767 7 C s
123
-0.586343 14 C s
295
-0.560903 53 H s
90
-0.544090 10 C pz
78
-0.529110 9 C s
Vector 131 Occ=0.000000D+00 E= 3.209901D-01
MO Center= 1.1D+00, -1.5D+00, 1.3D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------257
1.260365 34 H s
295
1.153070 53 H s
124
-0.803216 14 C px
24
-0.760575 3 C s
277
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293
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253
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25
-0.493157 3 C px
132
0.462558 15 C s
125
-0.459964 14 C py
Vector 132 Occ=0.000000D+00 E= 3.289551D-01
MO Center= -1.7D-01, -4.1D-01, -3.8D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------69
0.993727 8 C s
132
-0.874591 15 C s
87
33
90
253
-0.848701 10 C s
0.760009 4 C s
0.665272 10 C pz
0.549839 32 H s
81
293
249
96
0.786637 9 C pz
-0.703834 52 H s
-0.568990 30 H s
0.545654 11 C s
Vector 133 Occ=0.000000D+00 E= 3.325632D-01

MO Center= -9.9D-01, -1.8D+00, -2.2D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------132
0.990893 15 C s
247
0.918270 29 H s
69
-0.870283 8 C s
222
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249
-0.610986 30 H s
259
-0.579898 35 H s
60
0.551174 7 C s
245
0.534709 28 H s
81
-0.526484 9 C pz
150
-0.487385 17 O s
Vector 134 Occ=0.000000D+00 E= 3.370242D-01
MO Center= 8.0D-01, 2.5D+00, 2.0D-01, r^2= 2.3D+01
----- ------------ ------------------- ------------ --------------222
1.834757 25 C s
98
1.033048 11 C py
96
-1.014238 11 C s
60
-0.926791 7 C s
223
0.885964 25 C px
132
-0.815054 15 C s
71
-0.755025 8 C py
99
0.702882 11 C pz
53
0.695121 6 C py
253
0.697244 32 H s
Vector 135 Occ=0.000000D+00 E= 3.408560D-01
MO Center= 6.1D-01, -2.9D+00, -7.9D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------255
1.428327 33 H s
253
-0.824847 32 H s
123
-0.722883 14 C s
247
0.704762 29 H s
126
0.696768 14 C pz
125
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33
0.541814 4 C s
124
0.542490 14 C px
293
-0.522194 52 H s
259
-0.490624 35 H s
Vector 136 Occ=0.000000D+00 E= 3.481845D-01
MO Center= -9.9D-01, -2.5D+00, 1.9D-02, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------293
-1.202943 52 H s
123
1.132334 14 C s
33
1.005943 4 C s
114
-0.863151 13 C s
259
0.829816 35 H s
105
0.702109 12 C s
35
0.622788 4 C py
249
-0.582262 30 H s
277
0.574799 44 H s
132
0.498889 15 C s
Vector 137 Occ=0.000000D+00 E= 3.555252D-01
MO Center= -2.0D-01, -7.9D-01, 2.4D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------222
1.127823 25 C s
105
0.726689 12 C s
51
-0.717982 6 C s
62
-0.718152 7 C py
78
0.719687 9 C s
263
-0.713328 37 H s
53
-0.670700 6 C py
90
0.611512 10 C pz
249
-0.599126 30 H s
295
0.598478 53 H s
Vector 138 Occ=0.000000D+00 E= 3.677017D-01
MO Center= 4.6D-02, -5.0D-01, -6.9D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------72
1.169191 8 C pz
132
1.043626 15 C s
295
222
71
42
-0.902067 53 H s
0.852949 25 C s
0.674537 8 C py
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134
249
51
69
0.892949 15 C py
0.775559 30 H s
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Vector 139 Occ=0.000000D+00 E= 3.724623D-01

MO Center= 8.2D-02, 1.5D+00, 2.8D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------222
1.891840 25 C s
87
-0.900769 10 C s
60
0.895176 7 C s
168
-0.781398 19 O s
240
-0.745477 27 N s
233
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90
-0.603296 10 C pz
80
0.563690 9 C py
88
-0.556148 10 C px
97
0.555156 11 C px
Vector 140 Occ=0.000000D+00 E= 3.749155D-01
MO Center= 1.3D-01, -5.8D-01, -2.0D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------240
0.963862 27 N s
133
-0.705192 15 C px
69
0.677643 8 C s
42
-0.673242 5 C s
269
-0.666447 40 H s
132
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61
0.629288 7 C px
27
0.624608 3 C pz
60
0.623382 7 C s
295
-0.609863 53 H s
Vector 141 Occ=0.000000D+00 E= 3.837691D-01
MO Center= -8.3D-01, -1.2D+00, 7.8D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------263
1.302402 37 H s
15
-1.102269 2 C s
277
-0.831463 44 H s
249
-0.771900 30 H s
295
-0.698998 53 H s
17
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63
-0.542460 7 C pz
134
0.498718 15 C py
33
-0.483748 4 C s
168
0.477194 19 O s
Vector 142 Occ=0.000000D+00 E= 3.961542D-01
MO Center= 3.0D-01, -4.2D-01, 2.2D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------61
1.240130 7 C px
114
1.056529 13 C s
69
0.867311 8 C s
213
-0.748990 24 O s
240
-0.719574 27 N s
71
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15
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89
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123
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132
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Vector 143 Occ=0.000000D+00 E= 4.026267D-01
MO Center= -1.3D-01, 2.3D-01, -5.8D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------60
1.186236 7 C s
63
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51
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0.945335 10 C py
53
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61
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134
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0.806048 3 C s
132
0.808134 15 C s
90
0.784051 10 C pz
Vector 144 Occ=0.000000D+00 E= 4.101734D-01
MO Center= 1.2D-01, -6.7D-01, -5.6D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------114
1.367222 13 C s
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0.848653 2 C s
133
51
6
132
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0.719735 6 C s
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195
69
223
70
0.744076 22 O s
-0.702351 8 C s
0.677259 25 C px
0.657464 8 C px
Vector 145 Occ=0.000000D+00 E= 4.167813D-01

MO Center= -1.5D+00, -2.2D+00, 6.0D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------245
-1.500119 28 H s
6
1.432463 1 C s
60
0.804748 7 C s
54
-0.712422 6 C pz
44
-0.688172 5 C py
8
-0.668003 1 C py
24
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63
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51
-0.583507 6 C s
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0.511816 10 C py
Vector 146 Occ=0.000000D+00 E= 4.223186D-01
MO Center= 8.0D-02, 3.4D-01, -1.5D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------62
1.500301 7 C py
114
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87
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60
0.976804 7 C s
89
0.956053 10 C py
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81
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0.733965 6 C s
80
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Vector 147 Occ=0.000000D+00 E= 4.339482D-01
MO Center= -8.7D-01, -1.1D+00, -1.8D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------15
1.113456 2 C s
42
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60
0.961895 7 C s
78
0.825353 9 C s
27
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150
0.760004 17 O s
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0.684089 8 C s
Vector 148 Occ=0.000000D+00 E= 4.372818D-01
MO Center= -8.4D-01, -1.4D+00, 1.4D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------25
1.282747 3 C px
105
1.201087 12 C s
33
-1.070357 4 C s
15
0.987321 2 C s
60
-0.842703 7 C s
44
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0.670860 8 C py
107
0.671426 12 C py
36
0.645373 4 C pz
27
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Vector 149 Occ=0.000000D+00 E= 4.440125D-01
MO Center= 2.7D-01, -1.7D+00, -7.6D-02, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------114
1.754510 13 C s
24
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123
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0.873858 12 C s
125
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0.732427 27 N pz
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0.713244 6 C s
54
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Vector 150 Occ=0.000000D+00 E= 4.523878D-01
MO Center= -1.0D+00, -1.6D+00, 2.4D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------24
1.290837 3 C s
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106
105
186
1.107696 5 C py
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0.760188 12 C s
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26
27
43
45
1.069369
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3
3
5
5
C
C
C
C
py
pz
px
pz
Vector 151 Occ=0.000000D+00 E= 4.661729D-01

MO Center= -1.5D+00, -2.7D+00, 9.2D-01, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------245
1.290252 28 H s
51
-1.146213 6 C s
18
1.073785 2 C pz
7
0.956285 1 C px
105
0.787656 12 C s
8
0.775952 1 C py
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0.732892 5 C px
35
-0.673367 4 C py
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0.591449 52 H s
26
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MO Center= -9.6D-02, 4.0D+00, 2.9D-01, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------87
2.502394 10 C s
223
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168
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231
-1.272700 26 N s
225
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96
1.200069 11 C s
81
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222
1.020720 25 C s
232
0.978484 26 N px
69
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Vector 153 Occ=0.000000D+00 E= 5.057006D-01
MO Center= -1.4D+00, -2.2D+00, 2.9D-01, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------51
1.279612 6 C s
108
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24
1.075957 3 C s
33
1.028995 4 C s
34
-1.012669 4 C px
15
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35
-0.836280 4 C py
106
-0.834179 12 C px
16
-0.799238 2 C px
52
0.739727 6 C px
-----------------------------------------------------------write
read
awrite
aread
wait
-------------------calls:
5765
15
0
86460
86460
data(b): 3.02e+09 7.86e+06 0.00e+00 4.53e+10
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 = 0.01342964 y =
0.05689387 z = -0.04544298

-----------------18190.386622353799
-901.736718903975
35.129657108929
-901.736718903975
6869.674514144504
-87.080958002456

--------------------------------------
35.129657108929
-87.080958002456
19421.883637744460
Atom
----------1 C
6
2 C
6
3 C
6
4 C
6
5 C
6
6 C
6
7 C
6
8 C
6
9 C
6
10 C
6
11 C
6
12 C
6
13 C
6
14 C
6
15 C
6
16 O
8
17 O
8
18 O
8
19 O
8
20 O
8
21 O
8
22 O
8
23 O
8
24 O
8
25 C
6
26 N
7
27 N
7
28 H
1
29 H
1
30 H
1
31 H
1
32 H
1
33 H
1
34 H
1
35 H
1
36 H
1
37 H
1
38 H
1
39 H
1
40 H
1
41 H
1
42 H
1
43 H
1
44 H
1
45 H
1
46 H
1
47 H
1
48 H
1
49 H
1
50 H
1
51 H
1
52 H
1
53 H
1
Charge
-----6.46
5.76
6.01
5.90
5.42
5.86
5.81
5.91
5.49
6.08
6.53
5.93
5.28
6.54
5.93
8.82
8.75
8.60
8.62
8.71
8.68
8.71
8.67
8.78
5.25
7.90
7.82
0.89
0.82
0.86
0.72
0.80
0.79
0.80
0.60
0.73
0.93
0.68
0.59
0.78
0.80
0.73
0.79
0.86
0.51
0.77
0.57
0.77
0.76
0.81
0.69
0.92
0.83
Shell Charges
------------------------------------------------------2.00 0.60 2.06 0.57 1.24
2.00 0.66 1.96 0.58 0.57
2.00 0.64 2.01 0.67 0.69
2.00 0.66 1.92 0.63 0.69
2.00 0.68 1.94 0.46 0.35
2.00 0.65 1.98 0.62 0.62
2.00 0.65 2.00 0.62 0.54
2.00 0.66 1.94 0.66 0.65
2.00 0.77 1.85 0.42 0.46
2.00 0.64 2.04 0.68 0.73
2.00 0.65 2.12 0.73 1.03
2.00 0.67 2.02 0.58 0.66
2.00 0.74 1.90 0.27 0.36
2.00 0.65 2.11 0.73 1.04
2.00 0.66 2.02 0.61 0.64
2.00 0.86 2.92 1.07 1.96
2.00 0.87 2.92 1.07 1.89
2.00 0.89 2.91 1.04 1.77
2.00 0.90 2.85 1.07 1.79
2.00 0.90 2.84 1.09 1.89
2.00 0.91 2.76 1.06 1.95
2.00 0.90 2.77 1.07 1.97
2.00 0.91 2.75 1.08 1.93
2.00 0.89 2.79 1.10 2.00
2.00 0.75 1.91 0.25 0.34
2.00 0.74 2.54 0.92 1.70
2.00 0.74 2.54 0.91 1.63
0.53 0.36
0.54 0.27
0.54 0.31
0.33 0.39
0.53 0.27
0.53 0.27
0.53 0.26
0.50 0.11
0.34 0.39
0.55 0.38
0.53 0.15
0.30 0.29
0.54 0.24
0.54 0.26
0.53 0.20
0.54 0.25
0.54 0.32
0.28 0.24
0.54 0.23
0.50 0.07
0.52 0.25
0.52 0.24
0.54 0.28
0.51 0.18
0.54 0.38
0.55 0.28

------------------------------------------------
L
0
x y z
- - 0 0 0
total
-----0.000000
open
---0.000000
nuclear
------208.000000
1
1
1
1 0 0
0 1 0
0 0 1
2.601365
7.918518
-0.844082
0.000000
0.000000
0.000000
2.937414
8.062673
-6.965273
2
2
2
2
2
2
2
1
1
0
0
0
-147.870373
-8.000513
1.091290
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10.210375
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0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
2212.915383
494.848703
-23.629054
8332.021512
107.530161
1559.906889
0
1
0
2
1
0
0
0
1
0
1
2
5765 records with
0 large values

-----------------------
wavefunction
RHF

atom
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
O
O
O
O
O
O
O
O
O
C
N
N
H
H
x
-3.408299
-1.245360
0.516894
-4.570004
-1.090131
-0.251890
0.477666
1.234152
0.249396
-0.278429
1.345932
-6.319996
4.356455
5.401607
0.908367
0.456553
-2.678508
0.698510
-2.062910
5.635750
-8.221294
2.889938
-0.004016
3.044339
-0.044909
0.977878
1.955180
-4.284684
-7.184730
coordinates
y
z
-7.081720 2.179374
-6.320659 3.855816
-4.451468 2.426890
-5.124633 0.436680
-2.418845 1.140250
1.882389 -0.720125
3.947276 1.228722
2.394212 -3.218615
6.847308 -2.589748
6.553931 0.230948
12.844198 3.555534
-6.133708 -1.657961
-5.470616 -0.189039
-7.270547 -2.156304
0.353496 -5.324662
-0.486504 0.210461
-3.460315 -0.576898
5.017545 -4.002429
11.359871 0.926177
-3.644310 0.621186
-4.563191 -2.570101
-1.371938 -5.436222
-8.412127 4.861377
3.875659 1.839570
10.922130 1.968290
8.571763 1.641261
-5.884307 0.529588
-8.871361 2.448275
-7.829723 -0.897306
x
-0.021237
0.051703
-0.017198
0.040754
0.028768
0.012662
0.031654
-0.019804
0.009837
-0.019125
0.007557
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0.009649
0.010808
0.043603
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0.000414
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0.008848
0.005823
-0.007167
-0.052452
-0.135793
-0.054311
0.004399
-0.002384
-0.016390
0.004173
0.003329
gradient
y
0.003796
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0.006928
0.026989
0.021426
-0.023814
0.020840
0.058419
0.000945
-0.018342
0.004483
0.030456
-0.004126
0.003062
-0.031703
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-0.024879
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-0.010341
0.000532
-0.140577
0.034851
-0.004542
0.107354
0.008599
0.002177
-0.011274
0.002946
-0.004711
z
0.039442
0.004372
0.026342
-0.064917
-0.075668
0.010519
-0.012354
-0.032638
-0.021471
0.006543
0.005766
-0.006151
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0.000537
0.023395
0.053834
0.016274
0.004683
0.008529
-0.015272
-0.120830
-0.031990
0.006966
0.003657
0.003464
-0.003364
-0.001995
0.002714
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
-5.001712
-7.652152
5.307669
4.224112
7.314039
0.988966
2.437776
-1.984122
0.034071
3.614028
-0.909151
0.801054
3.227810
-2.272210
-2.266928
3.912307
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2.591395
1.692650
0.104551
3.094385
-2.319469
-5.892708
1.794375
-6.690628
-2.092409
-9.197292
-7.229539
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-7.828989
-5.117283
8.651407
-2.090155
-0.560447
1.363872
2.268730
2.078517
-1.672430
1.450745
3.642288
8.159754
14.505590
13.454213
12.148075
6.799102
-3.918376
-3.486610
-3.164086
-2.117211
-1.464121
-3.835957
-2.614043
-0.280924
5.436638
5.448746
-3.482335
-3.070945
-4.992614
-7.118201
-2.733652
-1.072356
2.735017
1.819500
2.899139
2.482175
2.415753
5.059835
4.329264
0.343148
1.597765
3.686011
0.012784
0.024414
-0.003583
-0.002786
-0.002302
0.009792
0.121973
-0.013536
-0.002449
0.036938
-0.007644
-0.003438
0.002959
-0.001813
-0.008491
0.046792
-0.011196
-0.007188
-0.002381
-0.000547
-0.001338
-0.001022
-0.010040
-0.005828
-0.001288
0.124898
-0.000867
-0.003531
-0.000704
0.006739
0.026943
0.007243
-0.002441
-0.033848
0.001865
0.007240
-0.016358
0.009131
-0.005997
-0.113035
0.001173
0.010027
0.001335
0.002409
0.000449
-0.000754
-0.014006
0.005053
-0.000825
0.021136
-0.001652
0.000630
0.000580
-0.002789
0.025615
-0.002824
0.002080
0.115076
0.003562
-0.002140
0.004261
0.000803
0.014818
-0.003019
0.004417
-0.001638
0.001494
-0.002140
-0.000800
-0.004040
0.011837
-0.003548
---------------------------------------| Time | 1-e(secs) | 2-e(secs) |

---------------------------------------| CPU |
0.37 |
80.05 |
---------------------------------------| WALL |
0.37 |
79.88 |
---------------------------------------Step
Energy
Delta E Gmax
Grms
Xrms
Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- -------@
1 -1402.46911425 -5.3D-01 0.12893 0.01571 0.47243 1.64067 3028.4
Z-matrix (autoz)
1
2
3
4
5
6
7
8
9
10
11
12
13
Type
Name
I
J
K
L
M
Value
Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ---------Stretch
1
2
1.50308 -0.00104
Stretch
1
4
1.51688
0.02014
Stretch
1
28
1.06405 -0.00471
Stretch
2
3
1.55557
0.00062
Stretch
2
23
1.39268 -0.02676
Stretch
2
37
1.12645
0.00668
Stretch
3
5
1.53092
0.01384
Stretch
3
27
1.47045
0.01733
Stretch
3
53
1.07779 -0.00345
Stretch
4
12
1.53992
0.01241
Stretch
4
17
1.43709 -0.01555
Stretch
4
52
1.12911
0.00475
Stretch
5
16
1.39914 -0.01312
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
5
5
6
6
6
6
7
7
7
8
8
8
9
9
9
10
10
11
11
11
11
12
12
12
13
13
13
14
14
14
15
15
15
19
21
22
23
24
25
26
27
1
1
1
1
1
1
2
2
2
2
2
2
3
3
3
3
3
3
3
17
44
7
8
16
43
10
24
46
15
18
42
10
18
38
26
51
25
48
49
50
21
29
30
14
20
27
32
33
34
22
40
41
25
31
39
36
45
26
47
35
2
2
2
4
4
4
1
1
3
3
3
23
2
2
5
5
5
27
27
3
23
37
12
17
52
4
28
5
27
53
36
23
37
16
17
44
13
35
1.35496
1.12072
1.55131
1.56199
1.39802
1.09019
1.53022
1.39667
1.09987
1.56140
1.47631
1.08779
1.52647
1.24614
1.07122
1.46257
1.08946
1.51053
1.08185
1.08140
1.07676
1.39139
1.08486
1.09942
1.51554
1.25544
1.34433
1.08453
1.08571
1.07339
1.39166
1.09079
1.09082
1.22398
1.36296
1.36305
1.36291
1.36298
1.36742
0.98721
0.99055
109.87548
111.82364
109.19953
116.39624
111.28791
107.84150
118.97937
119.43503
109.26496
108.31968
112.13135
110.64589
114.09714
102.25961
110.17800
110.92014
102.79056
126.75758
114.17438
-0.01422
0.01376
0.01051
0.01924
0.01522
0.00251
-0.00119
-0.00625
0.00983
0.01577
-0.00543
0.00487
0.01443
-0.00288
-0.00283
0.02453
0.00070
0.00985
-0.00015
-0.00052
-0.00161
-0.02387
0.00350
0.00906
0.00634
0.00646
0.01663
0.00042
0.00101
-0.00247
-0.01210
0.00649
0.00559
-0.01179
0.12893
0.12549
0.12746
0.12221
0.00136
-0.00917
-0.00883
-0.00497
0.00379
-0.00386
0.00338
-0.00246
-0.00519
-0.00146
0.00088
0.00242
-0.00137
-0.00055
0.00141
0.00322
0.00043
0.00343
-0.00031
-0.00563
0.00240
0.00261
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
4
4
4
4
4
5
5
5
6
6
6
6
6
6
7
7
7
7
7
7
7
8
8
8
8
8
8
9
9
10
10
10
10
10
10
11
11
12
12
12
13
13
13
13
14
14
15
15
15
16
16
16
17
17
18
18
19
20
21
21
1
12
12
12
17
3
3
16
7
7
7
8
8
8
6
6
6
10
10
10
24
6
6
15
15
15
18
10
10
7
7
9
9
26
26
25
25
4
4
21
14
14
14
27
13
13
8
8
22
5
5
6
4
5
8
9
25
13
12
12
28
21
29
30
5
27
53
6
10
24
46
15
18
42
8
16
43
9
26
51
45
16
43
22
40
41
9
26
51
24
46
18
38
25
47
19
26
17
52
31
32
33
34
35
20
27
18
42
39
17
44
43
52
44
42
38
26
27
29
30
120.81932
118.51820
105.87012
103.48440
115.53366
110.25163
106.88861
128.48627
109.90629
112.13293
106.70267
115.38215
107.71012
106.14037
108.37769
109.31021
106.89722
112.41040
111.29647
110.35048
110.57640
108.58025
109.41971
113.63155
106.79996
106.72510
126.77787
109.97059
102.86079
111.01371
104.99890
122.85244
120.15488
123.27930
117.51015
123.24351
119.33884
111.26698
102.41151
110.62226
110.00641
109.89797
110.17677
119.06212
121.44025
115.90707
115.37967
103.48885
110.84270
115.10743
109.40698
114.11449
106.76222
107.67700
108.05277
116.63194
117.41597
122.57816
108.53291
111.55867
0.00097
0.00955
-0.00359
-0.00784
0.01458
-0.00013
-0.00114
0.01142
-0.00159
0.00237
-0.00160
-0.00051
-0.00222
-0.00111
-0.00310
0.00062
-0.00145
-0.00124
-0.00045
0.00045
0.00716
0.00629
-0.00189
0.01320
-0.00675
-0.00510
0.00724
0.00130
-0.00043
0.00176
-0.00139
0.00096
-0.00131
0.00748
0.00049
0.00149
0.00653
0.00466
-0.00359
0.00613
-0.00027
-0.00002
0.00072
-0.00501
0.00061
-0.00060
0.00365
-0.00294
0.00074
0.00380
0.00006
-0.00081
0.00267
-0.00260
0.00309
0.00022
-0.00801
0.00005
-0.00106
0.00091
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
22
22
23
24
25
25
25
25
26
27
29
32
32
33
40
48
48
49
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
4
4
4
4
4
5
5
5
5
5
5
5
5
5
6
6
6
6
6
15
15
2
7
11
11
11
26
10
3
12
14
14
14
15
11
11
11
2
2
2
2
4
4
4
4
1
1
1
3
3
3
3
3
2
2
2
5
5
27
27
1
1
12
17
17
3
3
3
3
16
16
16
17
17
7
7
7
7
8
40
41
37
46
48
49
50
47
51
53
30
33
34
34
41
49
50
50
3
3
3
23
12
12
12
17
4
4
4
5
5
5
27
27
1
1
23
16
17
13
13
2
2
21
5
5
2
2
27
27
6
6
6
4
4
10
10
10
24
15
5
27
53
36
21
29
30
5
12
17
52
16
17
44
13
35
4
28
36
6
4
14
20
23
37
31
16
44
23
37
13
35
7
8
43
12
52
9
26
51
45
22
112.35298
108.89914
109.08846
111.76587
108.65260
108.32082
113.56329
119.08884
109.62616
109.98219
108.35222
105.60368
110.48921
110.57621
108.15460
105.71413
110.13827
110.13270
46.65110
-73.47964
164.96916
154.38934
152.71863
30.67591
-83.20172
-50.22448
165.99084
37.09016
-79.69000
169.97637
-61.38216
53.46092
-144.55434
36.34676
-37.64375
152.29756
28.91834
-168.89046
64.44478
178.83069
-4.26949
-165.40906
73.76246
22.41050
-169.61501
-47.30691
173.14408
-69.22359
95.93322
-83.16568
107.39043
-134.56032
-12.23152
178.19630
67.21245
-40.32630
-164.19334
73.86302
-34.24537
-99.01218
-0.00211
-0.00133
0.00078
0.00004
0.00025
0.00000
0.00026
-0.00794
0.00042
0.00082
0.00134
-0.00178
0.00060
0.00065
0.00153
-0.00148
0.00033
0.00050
-0.00337
-0.00381
-0.00356
-0.00118
-0.00373
-0.00584
-0.00267
0.00094
0.00103
-0.00636
-0.00512
-0.00199
0.00549
-0.00061
0.00459
0.00417
0.00345
0.00082
-0.00018
0.00518
-0.00141
0.00214
0.00318
0.00019
-0.00063
-0.00145
0.00612
0.00679
0.00015
0.00289
0.00256
0.00215
0.00078
0.00104
0.00273
-0.00563
-0.00504
-0.00192
-0.00236
-0.00289
0.00193
0.00172
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
6
6
6
6
6
7
7
7
7
7
7
7
8
8
8
8
8
8
9
9
9
9
9
9
10
10
10
10
10
11
12
13
14
15
15
16
16
16
16
16
16
17
17
17
17
17
17
18
18
18
18
18
18
19
19
19
19
20
20
20
8
8
8
16
16
6
6
6
10
10
10
10
6
6
6
15
18
18
10
10
10
10
18
18
7
7
7
26
26
25
4
27
13
8
8
5
5
6
6
6
6
4
4
4
4
5
5
8
8
8
8
9
9
25
25
25
25
13
13
13
15
15
18
5
5
8
8
8
9
9
26
26
7
7
7
22
9
9
7
7
26
26
8
8
6
6
24
25
25
26
1
3
27
6
6
3
3
7
7
8
8
1
12
12
12
3
3
6
15
15
15
10
10
11
11
11
26
14
14
14
40
41
9
17
44
15
18
42
18
38
25
47
10
24
46
39
10
38
24
46
25
47
15
42
16
43
45
11
19
47
28
53
35
16
43
27
53
24
46
18
42
28
21
29
30
27
53
43
22
40
41
26
51
48
49
50
47
32
33
34
25.44101
140.94500
31.40947
64.78825
-56.58544
174.89439
-54.60007
60.93566
15.01553
-172.11579
-150.87711
25.06888
61.62310
-62.36362
174.95333
42.00253
-11.21313
175.68382
84.30890
-154.74942
83.88222
-100.17179
161.91638
-82.85914
179.79906
-56.22192
-157.61202
177.26902
-3.18728
1.38374
-24.09231
-21.68952
-2.10980
56.25517
-68.88206
-71.08616
48.43065
55.81234
-66.87070
-173.23930
-57.70356
-152.99298
-78.37060
159.58668
45.70905
57.55532
177.07212
61.62348
134.27876
-101.26805
14.23594
139.61629
-103.67002
-56.93381
57.45261
-179.86600
-179.07256
124.54671
-119.59052
2.49674
0.00283
-0.00107
-0.00068
-0.00037
0.00033
0.00012
0.00275
0.00471
0.00083
-0.00047
0.00007
0.00028
-0.00163
-0.00443
-0.00485
-0.00138
-0.00067
0.00070
0.00123
0.00138
0.00104
0.00125
-0.00036
0.00019
0.00450
0.00297
0.00097
0.00108
0.00149
0.00053
0.00368
0.00354
0.00264
-0.00241
-0.00436
-0.00227
-0.00203
0.00170
0.00127
0.00022
0.00218
-0.00371
0.00022
-0.00189
0.00129
0.00522
0.00545
-0.00173
0.00198
0.00309
-0.00082
0.00032
0.00115
0.00060
-0.00101
-0.00019
0.00094
0.00057
-0.00176
-0.00048
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Restricting
Restricting
Restricting
Restricting
Restricting
Restricting
20
21
22
23
23
23
24
24
24
25
26
26
26
26
26
27
27
27
27
27
28
28
29
29
30
30
35
36
37
38
39
39
40
41
42
43
44
45
46
47
large
large
large
large
large
large
ao basis
functions
atoms
closed shells
open shells
charge
wavefunction
input vectors
step
step
step
step
step
step
in
in
in
in
in
in
13
12
15
2
2
2
7
7
7
26
10
10
25
25
25
3
3
13
13
13
1
1
12
12
12
12
27
23
2
9
22
22
15
15
8
6
5
24
7
26
27
4
8
1
3
3
6
10
10
10
7
9
11
11
11
2
5
14
14
14
2
4
4
21
4
21
3
2
3
10
15
15
8
8
6
7
3
7
10
10
35
52
42
28
27
53
43
26
51
51
46
38
48
49
50
37
44
32
33
34
37
52
52
31
52
31
53
37
53
51
40
41
42
42
43
46
53
46
51
51
mode
1 eval= 2.9D-02
mode 27 eval= 3.3D-02
NWChem SCF Module
-----------------
= "ao basis"
= 295
=
53
= 104
=
0
= 0.00
= RHF
= ./NoName.movecs
174.79002
35.36640
16.47000
24.53225
53.01333
-68.53787
179.79135
-39.55815
-161.50179
-28.51433
81.38354
-47.51503
122.58188
-123.03170
-0.35032
170.64566
172.39839
-58.51518
57.34758
179.43484
-96.29623
90.22686
-86.67632
143.10076
159.44605
-97.59106
159.21158
-84.71765
49.09447
69.19865
-79.39970
160.80678
140.92320
-103.57282
177.15921
57.10831
-68.08480
85.52234
-40.56011
147.43166
step=-1.1D+00
step= 5.1D-01
step= 6.2D-01
step= 4.5D-01
step=-3.9D-01
step=-2.4D+00
0.00368
0.00334
-0.00176
-0.00244
-0.00030
-0.00004
0.00018
0.00079
0.00025
0.00063
0.00094
-0.00099
0.00099
-0.00062
0.00020
0.00245
-0.00088
0.00157
-0.00075
0.00052
-0.00326
-0.00246
0.00123
-0.00035
0.00440
0.00118
0.00313
-0.00306
0.00270
-0.00015
-0.00071
-0.00040
-0.00065
-0.00455
0.00023
-0.00025
-0.00065
0.00155
0.00041
0.00083
new=-3.0D-01
new= 3.0D-01
new= 3.0D-01
new= 3.0D-01
new=-3.0D-01
new=-3.0D-01
output vectors = ./NoName.movecs

use symmetry
= F
symmetry adapt = F
-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C
6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
H
6-31G
2
2 2s
3030.1s
3030.3s

:
1.000E-04
30
1.000E-07
---------------------------------------------Integral file
= ./NoName.aoints.0
= 65536
=
0
=
16
64

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1402.5565129987 6.34D-01 3.77D-02
836.8
2
-1402.6015594280 5.18D-02 4.08D-03
849.7
3
-1402.6020107098 1.36D-03 2.66D-04
870.3
4
-1402.6020112228 4.86D-06 6.54D-07
898.8
Final RHF results
-----------------Total SCF energy = -1402.602011222757
One-electron energy = -7527.291825002862
Two-electron energy = 3306.933672989603
Nuclear repulsion energy =

Time for solution =
2817.756140790503
Final eigenvalues
----------------1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
1
-20.7809
-20.6482
-20.6311
-20.5989
-20.5968
-20.5531
-20.5486
-20.5425
-20.5143
-15.6713
-15.5651
-11.5190
-11.4418
-11.3982
-11.3936
-11.3795
-11.3777
-11.3569
-11.3564
-11.3272
-11.2938
-11.2553
-11.2479
-11.2453
-11.2270
-11.2216
-11.0750
-1.6276
-1.4787
-1.4713
-1.4142
-1.3786
-1.3758
-1.3614
-1.3220
-1.2866
-1.2828
-1.2210
-1.1759
-1.1658
-1.0799
-1.0543
-1.0188
-1.0055
-0.9860
-0.9734
-0.9400
-0.8910
-0.8786
-0.8636
-0.8511
138.6s
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
-0.8505
-0.8096
-0.7963
-0.7860
-0.7787
-0.7552
-0.7484
-0.7380
-0.7316
-0.7149
-0.7075
-0.6958
-0.6881
-0.6756
-0.6678
-0.6564
-0.6495
-0.6460
-0.6281
-0.6276
-0.6201
-0.6159
-0.6061
-0.6023
-0.5931
-0.5846
-0.5800
-0.5727
-0.5724
-0.5634
-0.5522
-0.5514
-0.5461
-0.5428
-0.5311
-0.5230
-0.5200
-0.5036
-0.5010
-0.4936
-0.4790
-0.4748
-0.4706
-0.4691
-0.4574
-0.4290
-0.4191
-0.4124
-0.4062
-0.3955
-0.3813
-0.3618
-0.1582
-0.0298
0.1145
0.1218
0.1435
0.1575
0.1737
0.1809
112
113
114
0.1848
0.1914
0.1964
-------------------------------------
Vector
Bfn.
----141
136
Vector
Bfn.
----168
218
Vector
Bfn.
----213
208
Vector
Bfn.
----177
150
146
Vector
Bfn.
----150
177
141
Vector
Bfn.
----195
190
Vector
Bfn.
----231
168
83
213
29 Occ=2.000000D+00 E=-1.478683D+00
MO Center= -4.7D-03, -9.2D-02, 1.6D-01, r^2= 2.2D+00
------------ ------------------- ------------ --------------0.455414 16 O s
137
0.375157 16 O s
-0.177632 16 O s
30 Occ=2.000000D+00 E=-1.471342D+00
MO Center= -5.6D-01, 5.5D+00, 5.9D-01, r^2= 1.9D+00
------------ ------------------- ------------ --------------0.401153 19 O s
164
0.365377 19 O s
0.254823 25 C s
163
-0.169705 19 O s
31 Occ=2.000000D+00 E=-1.414218D+00
MO Center= 9.7D-01, 1.8D+00, 8.0D-01, r^2= 3.1D+00
------------ ------------------- ------------ --------------0.456509 24 O s
209
0.390517 24 O s
-0.181859 24 O s
56
0.167821 7 C s
32 Occ=2.000000D+00 E=-1.378562D+00
MO Center= 1.4D+00, -1.9D+00, 9.6D-02, r^2= 4.5D+00
------------ ------------------- ------------ --------------0.344963 20 O s
173
0.304766 20 O s
0.248329 17 O s
110
0.216661 13 C s
0.197652 17 O s
33 Occ=2.000000D+00 E=-1.375753D+00
MO Center= 1.5D-01, -1.6D+00, -1.6D-01, r^2= 5.5D+00
------------ ------------------- ------------ --------------0.376365 17 O s
146
0.307467 17 O s
-0.235949 20 O s
173
-0.212134 20 O s
-0.163971 16 O s
34 Occ=2.000000D+00 E=-1.361427D+00
MO Center= 1.3D+00, -5.7D-01, -2.4D+00, r^2= 1.7D+00
------------ ------------------- ------------ --------------0.474744 22 O s
191
0.412669 22 O s
-0.191599 22 O s
128
0.171818 15 C s
35 Occ=2.000000D+00 E=-1.321975D+00
MO Center= 2.4D-01, 4.4D+00, 6.5D-01, r^2= 2.2D+00
------------ ------------------- ------------ --------------0.419285 26 N s
227
0.327857 26 N s
-0.218555 19 O s
164
-0.197403 19 O s
0.174410 10 C s
226
-0.162324 26 N s
-0.150685 24 O s
Vector
Bfn.
----186
181
Vector
Bfn.
----204
199
Vector
Bfn.
----240
177
235
204
Vector
Bfn.
----65
74
Vector
Bfn.
----87
231
Vector
Bfn.
----96
91
Vector
Bfn.
----20
38
36 Occ=2.000000D+00 E=-1.286616D+00
MO Center= -3.8D+00, -2.4D+00, -1.1D+00, r^2= 2.1D+00
------------ ------------------- ------------ --------------0.497272 21 O s
182
0.432594 21 O s
-0.199458 21 O s
101
0.160130 12 C s
37 Occ=2.000000D+00 E=-1.282760D+00
MO Center= -1.3D-01, -4.0D+00, 2.2D+00, r^2= 2.4D+00
------------ ------------------- ------------ --------------0.487869 23 O s
200
0.416547 23 O s
-0.192492 23 O s
11
0.164207 2 C s
38 Occ=2.000000D+00 E=-1.220982D+00
MO Center= 1.2D+00, -2.9D+00, 4.0D-01, r^2= 2.3D+00
------------ ------------------- ------------ --------------0.417566 27 N s
236
0.341427 27 N s
-0.218925 20 O s
173
-0.194331 20 O s
-0.167853 27 N s
111
-0.166191 13 C px
-0.151177 23 O s
39 Occ=2.000000D+00 E=-1.175927D+00
MO Center= 3.7D-01, 1.6D+00, -1.3D+00, r^2= 3.9D+00
------------ ------------------- ------------ --------------0.264879 8 C s
157
-0.234004 18 O py
-0.212448 9 C s
69
0.210198 8 C s
40 Occ=2.000000D+00 E=-1.165816D+00
MO Center= 1.3D-01, 3.2D+00, 2.0D-01, r^2= 4.5D+00
------------ ------------------- ------------ --------------0.226205 10 C s
83
0.215430 10 C s
-0.188407 26 N s
213
-0.179617 24 O s
41 Occ=2.000000D+00 E=-1.079857D+00
MO Center= 4.3D-01, 4.9D+00, 1.0D+00, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.297205 11 C s
92
0.294077 11 C s
-0.154556 11 C s
42 Occ=2.000000D+00 E=-1.054328D+00
MO Center= 4.4D-01, -6.8D-01, 5.5D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.198840 3 C s
24
0.188527 3 C s
0.165394 5 C s
Vector
43 Occ=2.000000D+00 E=-1.018756D+00
MO Center= 3.7D-01, 9.9D-01, -4.2D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------60
0.179545 7 C s
87
-0.163364 10 C s
Vector
44 Occ=2.000000D+00 E=-1.005544D+00
MO Center= 1.6D-01, -1.5D-01, -5.0D-01, r^2= 1.3D+01
----- ------------ --------------60

0.183850 7 C s
159
0.155956 18 O s
Vector
Bfn.
----123
29
Vector
Bfn.
----51
123
119
Vector
Bfn.
----132
60
Vector
Bfn.
----229
228
Vector
Bfn.
----228
105
Vector
Bfn.
----76
69
264
Vector
Bfn.
----158
76
48
Vector
----- ------------ --------------74

-0.174181 9 C s
123
0.151741 14 C s
45 Occ=2.000000D+00 E=-9.860207D-01
MO Center= -1.1D-01, -3.0D+00, -9.2D-02, r^2= 9.0D+00
------------ ------------------- ------------ --------------0.230418 14 C s
119
0.218911 14 C s
0.186917 4 C s
33
0.172558 4 C s
46 Occ=2.000000D+00 E=-9.734132D-01
MO Center= 7.4D-04, -2.6D-01, -3.5D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.190750 6 C s
141
-0.169037 16 O s
0.164138 14 C s
87
-0.155211 10 C s
0.153642 14 C s
47 Occ=2.000000D+00 E=-9.400228D-01
MO Center= 3.9D-01, 1.0D+00, -1.6D+00, r^2= 5.4D+00
------------ ------------------- ------------ --------------0.295463 15 C s
128
0.261193 15 C s
0.206437 7 C s
195
-0.192322 22 O s
48 Occ=2.000000D+00 E=-8.910178D-01
MO Center= -1.3D-01, 2.5D+00, 6.5D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.261257 26 N py
218
0.177277 25 C s
-0.160502 26 N px
49 Occ=2.000000D+00 E=-8.786058D-01
MO Center= -6.0D-01, 4.5D-01, 2.4D-01, r^2= 1.5D+01
------------ ------------------- ------------ ---------------0.180311 26 N px
15
0.174249 2 C s
-0.163813 12 C s
50 Occ=2.000000D+00 E=-8.635515D-01
MO Center= 2.8D-01, 2.1D+00, -1.2D+00, r^2= 5.9D+00
------------ ------------------- ------------ --------------0.288155 9 C py
158
-0.221695 18 O pz
0.188147 8 C s
60
0.173164 7 C s
0.173311 38 H s
132
-0.152705 15 C s
51 Occ=2.000000D+00 E=-8.511484D-01
MO Center= 2.9D-02, 2.0D+00, -6.8D-01, r^2= 7.4D+00
------------ ------------------- ------------ ---------------0.231805 18 O pz
51
0.226672 6 C s
0.191121 9 C py
60
-0.167102 7 C s
-0.153400 6 C px
52 Occ=2.000000D+00 E=-8.505299D-01
MO Center= -1.9D-01, -1.9D+00, 4.2D-01, r^2= 9.2D+00
----- ------------ ------------------- ------------ ---------------
24
20
Vector
Bfn.
----157
77
228
78
0.218540
0.156995
3 C s
3 C s
-0.157319
1 C s
53 Occ=2.000000D+00 E=-8.096292D-01
MO Center= 1.8D-01, 2.3D+00, -5.3D-01, r^2= 8.1D+00
------------ ------------------- ------------ --------------0.255925 18 O py
69
0.200665 8 C s
-0.196776 9 C pz
86
0.191111 10 C pz
-0.190740 26 N px
161
0.184715 18 O py
-0.156215 9 C s
Vector
54 Occ=2.000000D+00 E=-7.963385D-01
MO Center= -4.6D-01, -1.6D+00, 2.4D-01, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------237
0.177077 27 N px
41
0.165552 5 C pz
Vector
Bfn.
----105
33
101
Vector
Bfn.
----156
160
Vector
Bfn.
----84
165
55 Occ=2.000000D+00 E=-7.860049D-01
MO Center= -9.6D-01, -2.3D+00, 2.2D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.208771 12 C s
15
0.195245 2 C s
-0.192276 4 C s
237
0.169977 27 N px
0.158816 12 C s
11
0.152536 2 C s
56 Occ=2.000000D+00 E=-7.787373D-01
MO Center= 3.9D-01, 8.3D-01, -1.3D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.215321 18 O px
237
-0.160597 27 N px
0.150297 18 O px
57 Occ=2.000000D+00 E=-7.552102D-01
MO Center= 3.3D-02, 3.3D+00, 3.2D-01, r^2= 9.4D+00
------------ ------------------- ------------ --------------0.194198 10 C px
168
-0.185601 19 O s
0.172726 19 O px
Vector
58 Occ=2.000000D+00 E=-7.484073D-01
MO Center= 5.7D-02, 2.2D+00, 4.5D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------220
0.152808 25 C py
Vector
Bfn.
----156
160
59 Occ=2.000000D+00 E=-7.379924D-01
MO Center= -8.8D-02, 8.9D-01, -2.3D-01, r^2= 9.1D+00
------------ ------------------- ------------ --------------0.243348 18 O px
48
-0.216621 6 C px
0.176097 18 O px
42
-0.151712 5 C s
Vector
60 Occ=2.000000D+00 E=-7.316457D-01
MO Center= -3.8D-02, 5.6D-01, 1.5D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------59
0.196274 7 C pz
158
0.169741 18 O pz
Vector
61 Occ=2.000000D+00 E=-7.149208D-01
MO Center= 4.9D-02, 1.4D+00, 5.9D-01, r^2= 1.2D+01

----- ------------ ------------------- ------------ --------------59
0.221840 7 C pz
212
0.184696 24 O pz
158
0.158181 18 O pz
Vector
Bfn.
----140
139
Vector
Bfn.
----156
158
Vector
Bfn.
----194
95
62 Occ=2.000000D+00 E=-7.075004D-01
MO Center= 5.4D-02, 1.3D+00, 3.9D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.200625 16 O pz
49
0.189720 6 C py
-0.158509 16 O py
63 Occ=2.000000D+00 E=-6.957678D-01
MO Center= 3.6D-01, 2.1D+00, -9.3D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.207723 18 O px
160
0.160986 18 O px
0.158558 18 O pz
64 Occ=2.000000D+00 E=-6.881159D-01
MO Center= 5.5D-01, 1.4D+00, -3.3D-01, r^2= 1.7D+01
------------ ------------------- ------------ ---------------0.129487 22 O pz
156
-0.128671 18 O px
0.127517 11 C pz
129
0.120413 15 C px
Vector
65 Occ=2.000000D+00 E=-6.755671D-01
MO Center= 1.1D+00, -1.5D+00, -5.7D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------111
0.151691 13 C px
Vector
Bfn.
----95
131
Vector
Bfn.
----111
175
Vector
Bfn.
----140
165
Vector
Bfn.
----165
168
66 Occ=2.000000D+00 E=-6.678472D-01
MO Center= 4.5D-01, 3.2D+00, -2.8D-01, r^2= 1.6D+01
------------ ------------------- ------------ --------------0.209391 11 C pz
194
0.187177 22 O pz
0.166140 15 C pz
67 Occ=2.000000D+00 E=-6.564299D-01
MO Center= 4.9D-01, -1.6D+00, -9.5D-02, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.184251 13 C px
148
0.169266 17 O py
-0.169353 20 O py
177
-0.152353 20 O s
68 Occ=2.000000D+00 E=-6.495021D-01
MO Center= -5.6D-01, 6.7D-01, 3.7D-01, r^2= 1.8D+01
------------ ------------------- ------------ --------------0.160141 16 O pz
219
0.160193 25 C px
-0.155758 19 O px
69 Occ=2.000000D+00 E=-6.459507D-01
MO Center= -1.5D-01, 3.1D+00, 3.4D-01, r^2= 1.6D+01
------------ ------------------- ------------ --------------0.263828 19 O px
219
-0.212812 25 C px
-0.180119 19 O s
221
-0.171191 25 C pz
169
Vector
Bfn.
----210
214
0.151618 19 O px
70 Occ=2.000000D+00 E=-6.281471D-01
MO Center= 6.4D-01, 1.9D+00, 2.6D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.235464 24 O px
84
0.165995 10 C px
0.164602 24 O px
57
-0.162039 7 C px
Vector
71 Occ=2.000000D+00 E=-6.275504D-01
MO Center= 1.1D+00, -7.6D-01, 3.8D-02, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------112
0.172701 13 C py
238
0.170394 27 N py
Vector
Bfn.
----192
196
Vector
Bfn.
----93
288
Vector
Bfn.
----192
158
Vector
Bfn.
----210
113
66
72 Occ=2.000000D+00 E=-6.200612D-01
MO Center= 7.5D-01, -4.5D-01, -6.0D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.240213 22 O px
130
0.176236 15 C py
0.157603 22 O px
73 Occ=2.000000D+00 E=-6.158571D-01
MO Center= 5.7D-01, 4.5D+00, 1.0D+00, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.246545 11 C px
94
-0.220722 11 C py
0.203195 50 H s
289
0.160438 50 H s
74 Occ=2.000000D+00 E=-6.061185D-01
MO Center= 5.0D-01, 4.9D-01, -7.6D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.196560 22 O px
50
-0.164496 6 C pz
-0.158040 18 O pz
75 Occ=2.000000D+00 E=-6.022816D-01
MO Center= 7.2D-01, -2.1D-01, -3.2D-01, r^2= 1.6D+01
------------ ------------------- ------------ --------------0.130828 24 O px
68
0.127371 8 C pz
-0.124646 13 C pz
121
0.123432 14 C py
0.119001 8 C px
Vector
76 Occ=2.000000D+00 E=-5.931293D-01
MO Center= -1.9D-01, -1.2D+00, -4.6D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------138
0.169421 16 O px
Vector
Bfn.
----102
211
Vector
77 Occ=2.000000D+00 E=-5.846261D-01
MO Center= -1.0D+00, 3.6D-01, -2.9D-01, r^2= 1.8D+01
------------ ------------------- ------------ --------------0.203724 12 C px
184
0.199576 21 O py
-0.198727 24 O py
215
-0.165372 24 O py
78 Occ=2.000000D+00 E=-5.799786D-01
MO Center= 3.9D-02, -2.3D+00, 1.8D-01, r^2= 1.3D+01
----- ------------ --------------201

-0.173927 23 O px
Vector
Bfn.
----203
120
Vector
Bfn.
----167
95
----- ------------ --------------122

0.166062 14 C pz
79 Occ=2.000000D+00 E=-5.726521D-01
MO Center= 7.5D-02, -2.2D+00, 5.7D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.213869 23 O pz
14
0.211345 2 C pz
0.200371 14 C px
80 Occ=2.000000D+00 E=-5.724455D-01
MO Center= -8.8D-02, 3.3D+00, 6.6D-02, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.182876 19 O pz
158
-0.160264 18 O pz
-0.157910 11 C pz
Vector
81 Occ=2.000000D+00 E=-5.633998D-01
MO Center= -2.0D-01, -2.3D+00, -2.6D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------104
0.172284 12 C pz
Vector
Bfn.
----138
148
211
174
Vector
Bfn.
----211
184
149
Vector
Bfn.
----183
138
Vector
Bfn.
----120
121
237
Vector
82 Occ=2.000000D+00 E=-5.521979D-01
MO Center= 1.6D-01, -1.5D+00, 2.9D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.255208 16 O px
142
0.216353 16 O px
0.198075 17 O py
201
0.164464 23 O px
0.162267 24 O py
152
0.150066 17 O py
-0.150487 20 O px
83 Occ=2.000000D+00 E=-5.513929D-01
MO Center= -4.8D-01, -1.3D+00, 2.7D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.197879 24 O py
215
0.170206 24 O py
0.169261 21 O py
202
0.162720 23 O py
0.161872 17 O pz
84 Occ=2.000000D+00 E=-5.460566D-01
MO Center= -7.1D-01, -7.8D-01, -3.0D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.185105 21 O px
48
0.181617 6 C px
-0.150972 16 O px
85 Occ=2.000000D+00 E=-5.427603D-01
MO Center= 1.4D+00, -3.1D+00, -2.3D-01, r^2= 9.4D+00
------------ ------------------- ------------ --------------0.240709 14 C px
256
0.195853 34 H s
0.169820 14 C py
175
0.152181 20 O py
0.150685 27 N px
86 Occ=2.000000D+00 E=-5.310855D-01
MO Center= 4.9D-01, 4.7D-01, 5.2D-01, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------212
0.306983 24 O pz
216
0.242075 24 O pz
140
144
89
Vector
Bfn.
----238
147
Vector
Bfn.
----212
216
138
Vector
Bfn.
----202
103
0.233277 16 O pz
0.183919 16 O pz
-0.153429 10 C py
87
60
0.202545 10 C s
-0.174570 7 C s
87 Occ=2.000000D+00 E=-5.230309D-01
MO Center= -9.5D-02, -2.4D+00, 1.7D-01, r^2= 9.9D+00
------------ ------------------- ------------ --------------0.194125 27 N py
183
-0.177661 21 O px
-0.170085 17 O px
242
0.165839 27 N py
88 Occ=2.000000D+00 E=-5.199507D-01
MO Center= 9.6D-01, -2.3D-01, -6.9D-01, r^2= 9.5D+00
------------ ------------------- ------------ --------------0.296647 24 O pz
194
0.245737 22 O pz
0.244894 24 O pz
198
0.196188 22 O pz
-0.165698 16 O px
89 Occ=2.000000D+00 E=-5.035556D-01
MO Center= -1.2D+00, -2.3D+00, 2.8D-01, r^2= 1.0D+01
------------ ------------------- ------------ ---------------0.186435 23 O py
24
0.177396 3 C s
-0.172804 12 C py
185
-0.168952 21 O pz
Vector
90 Occ=2.000000D+00 E=-5.009846D-01
MO Center= 1.2D+00, -2.2D+00, -5.7D-02, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------176
0.161719 20 O pz
239
0.158016 27 N pz
Vector
Bfn.
----166
231
96
224
Vector
Bfn.
----149
153
197
189
Vector
Bfn.
----140
193
194
197
Vector
91 Occ=2.000000D+00 E=-4.935903D-01
MO Center= -6.3D-01, 5.5D+00, 5.7D-01, r^2= 5.1D+00
------------ ------------------- ------------ --------------0.538987 19 O py
170
0.401110 19 O py
0.326673 26 N s
233
0.193004 26 N py
-0.179070 11 C s
167
0.169974 19 O pz
0.164672 25 C py
222
-0.158832 25 C s
92 Occ=2.000000D+00 E=-4.790430D-01
MO Center= -7.8D-01, -1.7D+00, -6.4D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.254966 17 O pz
193
-0.254681 22 O py
0.211066 17 O pz
185
0.208847 21 O pz
-0.202690 22 O py
192
-0.164987 22 O px
0.158526 21 O pz
33
-0.157600 4 C s
93 Occ=2.000000D+00 E=-4.748026D-01
MO Center= 1.1D-01, -4.2D-01, -1.9D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.256473 16 O pz
144
0.223692 16 O pz
0.187620 22 O py
68
0.185738 8 C pz
0.176513 22 O pz
50
-0.170144 6 C pz
0.151194 22 O py
94 Occ=2.000000D+00 E=-4.706139D-01
MO Center= 5.4D-01, -2.6D-01, -1.8D+00, r^2= 8.7D+00

----- ------------ ------------------- ------------ --------------193
0.320857 22 O py
192
0.283112 22 O px
197
0.261792 22 O py
196
0.226679 22 O px
268
0.159267 40 H s
Vector
Bfn.
----234
167
228
165
Vector
Bfn.
----4
202
147
Vector
Bfn.
----32
206
4
Vector
Bfn.
----203
207
201
240
183
Vector
Bfn.
----174
240
178
241
123
95 Occ=2.000000D+00 E=-4.691008D-01
MO Center= -1.3D-01, 3.9D+00, 3.0D-01, r^2= 8.8D+00
------------ ------------------- ------------ --------------0.345536 26 N pz
230
0.335069 26 N pz
-0.287450 19 O pz
171
-0.233292 19 O pz
-0.197728 26 N px
232
-0.192549 26 N px
0.172356 19 O px
96 Occ=2.000000D+00 E=-4.574453D-01
MO Center= -8.1D-01, -2.6D+00, 6.7D-01, r^2= 7.7D+00
------------ ------------------- ------------ --------------0.192550 1 C py
31
-0.177495 4 C py
-0.176621 23 O py
149
-0.170530 17 O pz
0.160113 17 O px
153
-0.150105 17 O pz
97 Occ=2.000000D+00 E=-4.289957D-01
MO Center= -2.1D+00, -2.8D+00, 2.6D-01, r^2= 7.1D+00
------------ ------------------- ------------ --------------0.211368 4 C pz
202
0.190190 23 O py
0.161975 23 O py
185
0.154444 21 O pz
0.151898 1 C py
183
0.151035 21 O px
98 Occ=2.000000D+00 E=-4.190569D-01
MO Center= -6.2D-01, -3.0D+00, 9.6D-01, r^2= 7.9D+00
------------ ------------------- ------------ --------------0.285292 23 O pz
24
0.245954 3 C s
0.224850 23 O pz
148
0.182841 17 O py
-0.180695 23 O px
176
0.177705 20 O pz
-0.173955 27 N s
147
-0.168803 17 O px
0.166068 21 O px
152
0.153833 17 O py
99 Occ=2.000000D+00 E=-4.123731D-01
MO Center= 5.7D-01, -2.5D+00, -3.1D-02, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.301792 20 O px
176
-0.299963 20 O pz
0.244522 27 N s
180
-0.228015 20 O pz
0.226476 20 O px
183
0.205373 21 O px
0.186643 27 N px
187
0.169804 21 O px
-0.161449 14 C s
Vector 100 Occ=2.000000D+00 E=-4.061906D-01

MO Center= -1.1D+00, -2.6D+00, -9.3D-02, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------148
0.237102 17 O py
174
0.230769 20 O px
185
0.229959 21 O pz
152
0.202745 17 O py
183
-0.194569 21 O px
189
0.181866 21 O pz
178
0.179601 20 O px
187
-0.159781 21 O px
Vector 101 Occ=2.000000D+00 E=-3.954590D-01

MO Center= -1.1D+00, -3.0D+00, 5.0D-01, r^2= 8.1D+00
----- ------------ ------------------- ------------ --------------203
0.247849 23 O pz
185
0.205995 21 O pz
207
0.195573 23 O pz
104
-0.175787 12 C pz
189
0.173039 21 O pz
293
0.157459 52 H s
176
-0.154012 20 O pz
Vector 102 Occ=2.000000D+00 E=-3.812574D-01
MO Center= -1.2D+00, -3.3D+00, 9.6D-01, r^2= 7.2D+00
----- ------------ ------------------- ------------ --------------203
0.277063 23 O pz
185
-0.245113 21 O pz
207
0.221416 23 O pz
189
-0.206069 21 O pz
3
0.198065 1 C px
14
-0.170012 2 C pz
104
0.168391 12 C pz
12
-0.158333 2 C px
Vector 103 Occ=2.000000D+00 E=-3.617728D-01
MO Center= 6.5D-01, -2.6D+00, 5.9D-01, r^2= 4.7D+00
----- ------------ ------------------- ------------ --------------243
0.290560 27 N pz
239
0.265298 27 N pz
242
-0.251896 27 N py
238
-0.240190 27 N py
176
-0.180593 20 O pz
175
0.163910 20 O py
180
-0.164492 20 O pz
174
-0.153816 20 O px
Vector 104 Occ=2.000000D+00 E=-1.582001D-01
MO Center= -1.7D+00, -3.5D+00, 1.0D+00, r^2= 2.5D+00
----- ------------ ------------------- ------------ --------------9
0.389751 1 C pz
5
0.343137 1 C pz
7
-0.331498 1 C px
3
-0.300319 1 C px
293
-0.253101 52 H s
263
-0.242690 37 H s
105
0.182059 12 C s
6
-0.165873 1 C s
259
-0.161464 35 H s
Vector 105 Occ=0.000000D+00 E=-2.977230D-02
MO Center= 1.8D-01, 3.4D+00, -1.3D+00, r^2= 2.0D+00
----- ------------ ------------------- ------------ --------------79
0.633383 9 C px
75
0.482447 9 C px
160
-0.395962 18 O px
156
-0.315796 18 O px
231
-0.227270 26 N s
291
0.197306 51 H s
60
-0.189360 7 C s
90
0.155955 10 C pz
Vector 106 Occ=0.000000D+00 E= 1.144755D-01
MO Center= -5.9D-02, 5.6D+00, 9.1D-01, r^2= 3.7D+00
----- ------------ ------------------- ------------ --------------225
0.514431 25 C pz
287
-0.490895 49 H s
285
0.463478 48 H s
78
-0.405230 9 C s
221
0.386779 25 C pz
171
-0.346642 19 O pz
223
-0.316442 25 C px
51
-0.265690 6 C s
234
-0.246869 26 N pz
167
-0.241569 19 O pz
Vector 107 Occ=0.000000D+00 E= 1.217947D-01
MO Center= 1.6D+00, 1.1D+00, 7.1D-01, r^2= 5.3D+00
----- ------------ --------------279

0.925093 45 H s
231
-0.377639 26 N s
283
0.340040 47 H s
211
0.250585 24 O py
159
0.218996 18 O s
----- ------------ --------------213

-0.610439 24 O s
215
0.369088 24 O py
141
-0.283193 16 O s
295
0.237386 53 H s
267
0.217648 39 H s
Vector 108 Occ=0.000000D+00 E= 1.435026D-01

MO Center= -7.6D-01, 1.7D+00, -3.3D-01, r^2= 7.8D+00
----- ------------ ------------------- ------------ --------------291
0.972577 51 H s
275
0.903220 43 H s
60
-0.687947 7 C s
281
0.681225 46 H s
87
-0.666645 10 C s
159
-0.669436 18 O s
51
-0.595505 6 C s
52
0.527216 6 C px
88
0.497752 10 C px
80
-0.387211 9 C py
Vector 109 Occ=0.000000D+00 E= 1.574762D-01
MO Center= 1.5D-01, 1.9D+00, -1.3D+00, r^2= 8.5D+00
----- ------------ ------------------- ------------ --------------265
1.103204 38 H s
78
-0.710184 9 C s
159
0.633468 18 O s
71
-0.581568 8 C py
275
0.519525 43 H s
51
-0.511898 6 C s
81
0.432942 9 C pz
87
-0.359252 10 C s
80
-0.344532 9 C py
291
0.330440 51 H s
Vector 110 Occ=0.000000D+00 E= 1.737186D-01
MO Center= -1.9D+00, 1.1D+00, -1.1D+00, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------265
1.201261 38 H s
251
-0.765256 31 H s
78
-0.710557 9 C s
80
-0.707941 9 C py
275
-0.613915 43 H s
186
0.413765 21 O s
52
-0.403978 6 C px
281
0.324485 46 H s
60
-0.320196 7 C s
159
-0.313497 18 O s
Vector 111 Occ=0.000000D+00 E= 1.809491D-01
MO Center= 1.0D+00, 3.3D+00, 6.5D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------96
1.222467 11 C s
283
-0.850733 47 H s
289
-0.843985 50 H s
265
-0.785169 38 H s
231
0.705556 26 N s
78
0.672886 9 C s
285
-0.529515 48 H s
287
-0.481358 49 H s
291
0.408171 51 H s
267
0.404560 39 H s
Vector 112 Occ=0.000000D+00 E= 1.847758D-01
MO Center= 1.1D+00, -3.0D+00, 2.0D+00, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------261
0.940091 36 H s
204
-0.473748 23 O s
96
-0.419876 11 C s
205
-0.417604 23 O px
42
0.308157 5 C s
26
-0.302292 3 C py
253
0.298223 32 H s
289
0.296962 50 H s
283
0.292494 47 H s
265
0.283984 38 H s
Vector 113 Occ=0.000000D+00 E= 1.913853D-01
MO Center= -3.9D-01, 1.4D+00, -6.5D-01, r^2= 1.6D+01
----- ------------ --------------265

0.948026 38 H s
87
0.790721 10 C s
273
0.651108 42 H s
60
0.533452 7 C s
96
0.505776 11 C s
----- ------------ --------------78

-0.813687 9 C s
291
-0.780391 51 H s
80
-0.612967 9 C py
281
-0.511673 46 H s
88
-0.488981 10 C px
Vector 114 Occ=0.000000D+00 E= 1.964238D-01

MO Center= 1.8D+00, -2.0D+00, 1.6D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------96
0.477027 11 C s
255
-0.449898 33 H s
117
-0.407196 13 C pz
253
0.392713 32 H s
261
-0.375202 36 H s
116
0.360851 13 C py
42
0.302347 5 C s
265
0.296767 38 H s
60
0.279385 7 C s
180
0.277972 20 O pz
Vector 115 Occ=0.000000D+00 E= 2.037764D-01
MO Center= 1.3D+00, 1.4D+00, -3.4D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------96
1.143012 11 C s
267
-0.717444 39 H s
289
-0.672987 50 H s
287
-0.513027 49 H s
195
0.508716 22 O s
273
-0.492345 42 H s
285
-0.453228 48 H s
70
0.423810 8 C px
78
-0.412556 9 C s
159
0.394303 18 O s
Vector 116 Occ=0.000000D+00 E= 2.226423D-01
MO Center= -6.1D-01, 1.3D+00, 8.4D-01, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------281
1.319985 46 H s
87
1.299217 10 C s
277
0.954211 44 H s
60
-0.934421 7 C s
291
-0.795625 51 H s
42
-0.784185 5 C s
69
0.725478 8 C s
52
-0.646904 6 C px
61
0.632382 7 C px
63
-0.632291 7 C pz
Vector 117 Occ=0.000000D+00 E= 2.283380D-01
MO Center= 4.8D-01, 5.6D+00, 1.4D+00, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------96
1.372347 11 C s
285
-1.152009 48 H s
287
-1.131408 49 H s
283
0.821226 47 H s
222
-0.778924 25 C s
87
-0.734963 10 C s
97
-0.735087 11 C px
289
0.670604 50 H s
98
0.589073 11 C py
232
-0.527987 26 N px
Vector 118 Occ=0.000000D+00 E= 2.414431D-01
MO Center= -2.8D-01, 1.1D+00, -7.9D-01, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------87
-1.172205 10 C s
51
1.161141 6 C s
132
0.822819 15 C s
271
-0.763579 41 H s
275
-0.762181 43 H s
53
0.647377 6 C py
62
0.642441 7 C py
81
0.633682 9 C pz
273
-0.580670 42 H s
70
0.546045 8 C px
Vector 119 Occ=0.000000D+00 E= 2.500690D-01
MO Center= 3.6D-01, -1.7D-01, -1.0D+00, r^2= 1.5D+01
----- ------------ --------------269

-1.038781 40 H s
132
0.773752 15 C s
273
0.704603 42 H s
231
0.569754 26 N s
289
0.493575 50 H s
----- ------------ --------------123

0.947383 14 C s
87
-0.739711 10 C s
255
-0.577676 33 H s
133
-0.563233 15 C px
253
-0.431215 32 H s
Vector 120 Occ=0.000000D+00 E= 2.532622D-01

MO Center= 3.7D-02, 9.1D-01, -1.7D+00, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------132
1.422386 15 C s
271
-1.404078 41 H s
275
0.882013 43 H s
24
0.566116 3 C s
134
0.543822 15 C py
52
0.540368 6 C px
269
-0.520634 40 H s
291
-0.501210 51 H s
135
-0.475392 15 C pz
295
-0.470538 53 H s
Vector 121 Occ=0.000000D+00 E= 2.589772D-01
MO Center= -1.9D-01, 2.6D+00, 2.1D-01, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------291
1.072038 51 H s
88
0.988303 10 C px
231
-0.860434 26 N s
275
-0.843223 43 H s
60
0.774036 7 C s
285
-0.630912 48 H s
53
-0.574068 6 C py
98
0.533563 11 C py
51
0.512482 6 C s
52
-0.504698 6 C px
Vector 122 Occ=0.000000D+00 E= 2.638003D-01
MO Center= 7.4D-01, 2.2D+00, -3.9D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------69
1.460302 8 C s
273
-1.221381 42 H s
281
-1.001810 46 H s
87
0.805562 10 C s
271
-0.779231 41 H s
289
0.733199 50 H s
81
-0.703494 9 C pz
63
0.588163 7 C pz
132
0.579718 15 C s
90
-0.552726 10 C pz
Vector 123 Occ=0.000000D+00 E= 2.734094D-01
MO Center= 1.7D+00, -2.4D+00, -1.1D+00, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------123
1.731047 14 C s
257
-0.974159 34 H s
253
-0.917100 32 H s
259
-0.667472 35 H s
255
-0.618743 33 H s
269
0.570426 40 H s
240
0.508504 27 N s
273
-0.508163 42 H s
271
-0.416194 41 H s
24
-0.400277 3 C s
Vector 124 Occ=0.000000D+00 E= 2.767597D-01
MO Center= 7.9D-02, 3.8D+00, 1.4D+00, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------287
1.238188 49 H s
285
-0.923215 48 H s
99
-0.873022 11 C pz
97
0.706286 11 C px
60
-0.667075 7 C s
277
-0.604828 44 H s
289
-0.564270 50 H s
283
0.499153 47 H s
87
0.496364 10 C s
281
0.492848 46 H s
Vector 125 Occ=0.000000D+00 E= 2.815001D-01
MO Center= -1.0D-02, 3.6D+00, 1.1D+00, r^2= 2.2D+01
----- ------------ --------------285

1.165614 48 H s
99
0.876264 11 C pz
97
-0.535529 11 C px
87
0.508125 10 C s
277
-0.488066 44 H s
----- ------------ --------------287

-1.104877 49 H s
60
-0.769924 7 C s
81
-0.529908 9 C pz
263
-0.498316 37 H s
15
0.481528 2 C s
Vector 126 Occ=0.000000D+00 E= 2.867835D-01

MO Center= 6.0D-01, 2.9D+00, 1.2D+00, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------289
-1.173470 50 H s
283
1.134390 47 H s
96
0.995751 11 C s
281
-0.805354 46 H s
231
-0.668213 26 N s
291
0.602160 51 H s
98
-0.546659 11 C py
232
-0.489254 26 N px
269
-0.471425 40 H s
123
-0.453108 14 C s
Vector 127 Occ=0.000000D+00 E= 3.037179D-01
MO Center= -3.3D-01, 4.3D-01, -3.6D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------51
1.359654 6 C s
78
1.208664 9 C s
69
-1.155491 8 C s
105
0.685153 12 C s
63
0.671506 7 C pz
90
0.650763 10 C pz
249
-0.642994 30 H s
132
0.638807 15 C s
60
-0.518079 7 C s
123
-0.515269 14 C s
Vector 128 Occ=0.000000D+00 E= 3.075963D-01
MO Center= 6.0D-01, -1.8D+00, -1.0D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------24
1.021650 3 C s
253
-0.903496 32 H s
51
0.898105 6 C s
257
0.721861 34 H s
295
-0.716077 53 H s
87
-0.682555 10 C s
293
0.671298 52 H s
123
0.651301 14 C s
33
-0.632844 4 C s
60
-0.631587 7 C s
Vector 129 Occ=0.000000D+00 E= 3.115726D-01
MO Center= -1.7D-01, -5.9D-01, -3.7D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------271
0.793087 41 H s
89
0.742403 10 C py
135
0.725059 15 C pz
62
0.637419 7 C py
257
-0.584971 34 H s
249
-0.581429 30 H s
293
0.582394 52 H s
295
-0.575022 53 H s
71
0.568438 8 C py
24
0.531979 3 C s
Vector 130 Occ=0.000000D+00 E= 3.201399D-01
MO Center= -9.5D-01, -1.1D+00, -2.1D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------78
1.133094 9 C s
247
1.068622 29 H s
105
-1.042226 12 C s
60
-0.915304 7 C s
90
0.840515 10 C pz
107
0.589763 12 C py
295
0.575760 53 H s
257
-0.552919 34 H s
245
0.538019 28 H s
24
-0.524539 3 C s
Vector 131 Occ=0.000000D+00 E= 3.217087D-01
MO Center= 1.4D+00, -1.6D+00, -5.0D-01, r^2= 1.6D+01
----- ------------ --------------257

1.306050 34 H s
295
0.778283 53 H s
132
0.665005 15 C s
135
0.531938 15 C pz
255
-0.511914 33 H s
----- ------------ --------------124

-0.881129 14 C px
253
-0.681757 32 H s
87
0.583099 10 C s
269
-0.531464 40 H s
125
-0.506721 14 C py
Vector 132 Occ=0.000000D+00 E= 3.261242D-01

MO Center= -9.2D-01, -2.1D+00, -3.1D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------249
1.127630 30 H s
123
0.730878 14 C s
105
-0.682383 12 C s
259
0.645305 35 H s
33
-0.638828 4 C s
257
-0.632442 34 H s
263
0.543371 37 H s
150
0.529379 17 O s
35
-0.514338 4 C py
108
0.470759 12 C pz
Vector 133 Occ=0.000000D+00 E= 3.297488D-01
MO Center= -5.1D-01, 8.8D-02, -4.9D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------69
1.152376 8 C s
132
-0.848130 15 C s
54
0.815584 6 C pz
61
-0.721705 7 C px
87
-0.683493 10 C s
247
-0.672831 29 H s
293
-0.615395 52 H s
62
0.603051 7 C py
81
0.575304 9 C pz
213
0.553648 24 O s
Vector 134 Occ=0.000000D+00 E= 3.421597D-01
MO Center= -4.5D-01, -1.7D+00, 3.6D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------293
1.041145 52 H s
222
-0.911160 25 C s
33
-0.834317 4 C s
123
-0.678805 14 C s
295
0.675371 53 H s
259
-0.639855 35 H s
253
0.614364 32 H s
126
-0.607338 14 C pz
27
-0.602320 3 C pz
114
0.602351 13 C s
Vector 135 Occ=0.000000D+00 E= 3.434461D-01
MO Center= 7.1D-01, 3.1D+00, 6.3D-01, r^2= 2.4D+01
----- ------------ ------------------- ------------ --------------222
2.395168 25 C s
96
-1.235297 11 C s
98
1.181013 11 C py
132
-0.847628 15 C s
223
0.822374 25 C px
99
0.799904 11 C pz
231
-0.780878 26 N s
97
0.639553 11 C px
225
0.626740 25 C pz
253
0.615220 32 H s
Vector 136 Occ=0.000000D+00 E= 3.455800D-01
MO Center= 3.9D-01, -2.6D+00, -5.9D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------255
-1.199631 33 H s
123
1.154289 14 C s
105
0.900872 12 C s
259
0.878341 35 H s
247
-0.835988 29 H s
114
-0.703171 13 C s
125
0.616170 14 C py
78
0.600177 9 C s
124
-0.583755 14 C px
117
0.499203 13 C pz
Vector 137 Occ=0.000000D+00 E= 3.518050D-01
MO Center= 2.2D-01, -1.8D+00, -1.8D-01, r^2= 1.6D+01
----- ------------ --------------255

-0.945327 33 H s
78
-0.774141 9 C s
126
-0.709652 14 C pz
293
-0.626000 52 H s
24
0.593985 3 C s
----- ------------ --------------253

0.924845 32 H s
90
-0.720824 10 C pz
295
-0.702946 53 H s
222
-0.600195 25 C s
33
0.549791 4 C s
Vector 138 Occ=0.000000D+00 E= 3.698651D-01

MO Center= 2.9D-01, -6.3D-01, -9.4D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------72
1.253538 8 C pz
134
1.142846 15 C py
132
0.944813 15 C s
295
-0.869487 53 H s
69
-0.806294 8 C s
52
-0.633846 6 C px
249
0.634542 30 H s
27
0.602536 3 C pz
135
0.577699 15 C pz
259
-0.579645 35 H s
Vector 139 Occ=0.000000D+00 E= 3.749377D-01
MO Center= -1.9D-01, -8.9D-01, 4.1D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------240
1.047570 27 N s
222
-0.922532 25 C s
42
-0.795490 5 C s
69
0.780234 8 C s
263
-0.742158 37 H s
90
0.731281 10 C pz
24
-0.683850 3 C s
277
0.620314 44 H s
249
0.609090 30 H s
15
0.604041 2 C s
Vector 140 Occ=0.000000D+00 E= 3.768933D-01
MO Center= -2.3D-01, 1.2D+00, -1.2D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------222
1.406925 25 C s
168
-1.035478 19 O s
60
1.021953 7 C s
87
-0.846192 10 C s
223
-0.738205 25 C px
81
0.671432 9 C pz
269
-0.634435 40 H s
105
-0.615187 12 C s
71
0.599106 8 C py
54
-0.565538 6 C pz
Vector 141 Occ=0.000000D+00 E= 3.807393D-01
MO Center= -5.5D-01, -1.4D+00, 6.3D-02, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------132
1.131964 15 C s
263
-0.954301 37 H s
15
0.813070 2 C s
249
0.777605 30 H s
71
0.735724 8 C py
277
0.717689 44 H s
33
0.646252 4 C s
27
-0.616687 3 C pz
133
0.599348 15 C px
69
-0.595348 8 C s
Vector 142 Occ=0.000000D+00 E= 3.887509D-01
MO Center= 3.2D-01, 8.5D-01, -1.3D-03, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------69
1.367426 8 C s
61
1.343727 7 C px
132
-0.985021 15 C s
89
-0.818411 10 C py
223
-0.809263 25 C px
213
-0.782860 24 O s
168
-0.755162 19 O s
114
0.736211 13 C s
71
-0.677996 8 C py
133
-0.645117 15 C px
Vector 143 Occ=0.000000D+00 E= 3.938717D-01
MO Center= -1.6D-01, 2.0D-01, -1.7D-01, r^2= 1.2D+01
----- ------------ --------------53

1.262918 6 C py
132
-1.045018 15 C s
24
-0.929796 3 C s
60
-0.855994 7 C s
263
-0.794127 37 H s
----- ------------ --------------63

1.061715 7 C pz
51
1.018594 6 C s
90
-0.883042 10 C pz
78
-0.839182 9 C s
15
0.724628 2 C s
Vector 144 Occ=0.000000D+00 E= 4.095546D-01

MO Center= -1.5D+00, -3.2D+00, 5.8D-02, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------245
1.490971 28 H s
6
-1.327561 1 C s
114
0.977254 13 C s
8
0.656483 1 C py
107
-0.658658 12 C py
247
-0.655629 29 H s
123
-0.639305 14 C s
51
0.532054 6 C s
126
-0.497982 14 C pz
125
-0.494752 14 C py
Vector 145 Occ=0.000000D+00 E= 4.187537D-01
MO Center= -1.5D-02, -7.2D-01, 4.4D-05, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------114
1.406588 13 C s
54
-1.119420 6 C pz
60
1.081683 7 C s
15
0.755206 2 C s
63
-0.685714 7 C pz
89
0.669459 10 C py
123
-0.667004 14 C s
245
-0.658505 28 H s
126
-0.644472 14 C pz
51
-0.637673 6 C s
Vector 146 Occ=0.000000D+00 E= 4.215478D-01
MO Center= -8.8D-02, 6.2D-01, 2.1D-02, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------62
1.427330 7 C py
60
1.223429 7 C s
87
-1.215152 10 C s
89
0.956398 10 C py
90
-0.951084 10 C pz
80
-0.805940 9 C py
81
-0.808461 9 C pz
114
-0.738754 13 C s
159
-0.715170 18 O s
88
-0.709004 10 C px
Vector 147 Occ=0.000000D+00 E= 4.319652D-01
MO Center= -8.3D-01, -1.1D+00, -3.6D-02, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------15
1.185797 2 C s
60
-1.089245 7 C s
105
1.026530 12 C s
89
-0.889754 10 C py
25
0.844547 3 C px
6
-0.830458 1 C s
33
-0.817887 4 C s
80
0.737470 9 C py
27
-0.718390 3 C pz
36
0.705469 4 C pz
Vector 148 Occ=0.000000D+00 E= 4.387871D-01
MO Center= -9.0D-01, -9.6D-01, -3.2D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------51
1.372932 6 C s
42
1.090098 5 C s
24
-1.077411 3 C s
78
-0.970790 9 C s
72
-0.923067 8 C pz
52
0.865675 6 C px
69
-0.825828 8 C s
60
-0.806793 7 C s
269
-0.776037 40 H s
249
0.723635 30 H s
Vector 149 Occ=0.000000D+00 E= 4.445753D-01
MO Center= -7.2D-01, -2.8D+00, -4.3D-02, r^2= 1.1D+01
----- ------------ --------------114

1.364287 13 C s
123
-0.900892 14 C s
44
0.843402 5 C py
42
-0.731179 5 C s
26
0.688606 3 C py
----- ------------ --------------105

1.000410 12 C s
25
-0.885257 3 C px
125
-0.763716 14 C py
243
0.693202 27 N pz
117
-0.686889 13 C pz
Vector 150 Occ=0.000000D+00 E= 4.501810D-01

MO Center= -1.2D-01, -1.2D+00, -1.4D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------24
1.624930 3 C s
114
-1.487087 13 C s
62
-0.978928 7 C py
54
-0.960688 6 C pz
51
-0.915491 6 C s
90
0.801997 10 C pz
123
0.776891 14 C s
27
-0.771814 3 C pz
106
-0.728746 12 C px
44
0.666412 5 C py
Vector 151 Occ=0.000000D+00 E= 4.616158D-01
MO Center= -8.1D-01, -2.2D+00, 1.2D+00, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------245
1.073071 28 H s
18
1.059659 2 C pz
51
-1.056694 6 C s
26
-0.943646 3 C py
7
0.824975 1 C px
43
0.826220 5 C px
24
-0.687571 3 C s
8
0.631964 1 C py
263
-0.625597 37 H s
35
-0.605499 4 C py
Vector 152 Occ=0.000000D+00 E= 4.844316D-01
MO Center= -1.5D-01, 3.6D+00, 4.1D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------87
2.680387 10 C s
223
-1.779899 25 C px
168
-1.697678 19 O s
231
-1.400497 26 N s
96
1.213681 11 C s
225
-1.175654 25 C pz
81
-1.145397 9 C pz
232
1.008292 26 N px
88
0.981991 10 C px
222
0.903265 25 C s
Vector 153 Occ=0.000000D+00 E= 4.969533D-01
MO Center= -1.5D+00, -2.6D+00, 3.2D-01, r^2= 9.4D+00
----- ------------ ------------------- ------------ --------------108
-1.265374 12 C pz
33
1.175707 4 C s
34
-1.096330 4 C px
16
-1.072041 2 C px
36
-1.063802 4 C pz
51
1.053371 6 C s
15
-1.047727 2 C s
105
-1.010815 12 C s
106
-0.862884 12 C px
26
-0.839021 3 C py
Vector 154 Occ=0.000000D+00 E= 5.204276D-01
MO Center= -5.8D-01, -1.2D+00, 5.9D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------42
1.864110 5 C s
51
-1.803855 6 C s
24
-1.384878 3 C s
25
1.233552 3 C px
43
1.052076 5 C px
69
1.005129 8 C s
36
-0.968777 4 C pz
52
-0.930080 6 C px
26
-0.867736 3 C py
72
0.856620 8 C pz
-----------------------------------------------------------write
read
awrite
aread
wait
-------------------calls:
6054
15
0
90795
90795
data(b): 3.17e+09 7.86e+06 0.00e+00 4.76e+10
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 = 0.02200326 y =
0.05449409 z = -0.03283485

-----------------17606.802313722408
-780.778716111717
35.730629129397
-780.778716111717
6567.786962527230
-103.198483344756
35.730629129397
-103.198483344756
18880.181285598512

-------------------------------------Atom
----------1 C
6
2 C
6
3 C
6
4 C
6
5 C
6
6 C
6
7 C
6
8 C
6
9 C
6
10 C
6
11 C
6
12 C
6
13 C
6
14 C
6
15 C
6
16 O
8
17 O
8
18 O
8
19 O
8
20 O
8
21 O
8
22 O
8
23 O
8
24 O
8
25 C
6
26 N
7
27 N
7
28 H
1
29 H
1
30 H
1
31 H
1
32 H
1
33 H
1
34 H
1
35 H
1
Charge
-----6.45
5.76
6.03
5.94
5.44
5.90
5.82
5.90
5.49
6.10
6.53
5.92
5.26
6.53
5.94
8.82
8.73
8.62
8.63
8.72
8.71
8.74
8.70
8.78
5.24
7.90
7.83
0.88
0.82
0.85
0.68
0.80
0.79
0.80
0.60
Shell Charges
------------------------------------------------------2.00 0.60 2.07 0.58 1.21
2.00 0.65 1.95 0.59 0.58
2.00 0.64 2.03 0.67 0.69
2.00 0.66 1.93 0.63 0.71
2.00 0.68 1.94 0.47 0.36
2.00 0.65 2.01 0.62 0.62
2.00 0.65 2.00 0.62 0.55
2.00 0.67 1.94 0.66 0.63
2.00 0.77 1.85 0.41 0.46
2.00 0.64 2.06 0.67 0.73
2.00 0.65 2.13 0.74 1.02
2.00 0.67 2.02 0.58 0.65
2.00 0.74 1.92 0.26 0.35
2.00 0.65 2.12 0.73 1.03
2.00 0.67 2.02 0.62 0.64
2.00 0.86 2.91 1.08 1.96
2.00 0.87 2.89 1.08 1.89
2.00 0.89 2.91 1.04 1.78
2.00 0.90 2.84 1.08 1.80
2.00 0.89 2.85 1.09 1.89
2.00 0.90 2.77 1.07 1.97
2.00 0.90 2.80 1.08 1.98
2.00 0.91 2.76 1.09 1.95
2.00 0.89 2.80 1.10 1.99
2.00 0.75 1.91 0.25 0.34
2.00 0.74 2.55 0.93 1.69
2.00 0.74 2.55 0.90 1.63
0.53 0.35
0.55 0.28
0.55 0.30
0.37 0.32
0.53 0.27
0.53 0.26
0.53 0.26
0.49 0.11
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
0.69
0.92
0.68
0.55
0.77
0.79
0.72
0.78
0.84
0.51
0.77
0.55
0.77
0.77
0.81
0.69
0.91
0.82
0.37
0.55
0.53
0.35
0.54
0.54
0.53
0.54
0.55
0.32
0.54
0.49
0.52
0.52
0.53
0.51
0.54
0.54
0.32
0.37
0.15
0.20
0.23
0.25
0.19
0.24
0.30
0.19
0.23
0.06
0.25
0.24
0.27
0.18
0.37
0.28

-----------------------------------------------L
0
x y z
- - 0 0 0
total
-----0.000000
open
---0.000000
nuclear
------208.000000
1
1
1
1 0 0
0 1 0
0 0 1
2.224660
7.585499
-0.529883
0.000000
0.000000
0.000000
4.516729
7.667421
-4.677288
2
2
2
2
2
2
2
1
1
0
0
0
-150.526083
-5.447716
0.010875
-118.023445
11.184350
-124.145707
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
2138.032962
432.867770
-25.490056
8111.519545
116.707991
1469.505757
0
1
0
2
1
0
0
0
1
0
1
2
6054 records with
0 large values
Line search:
new step= 2.45
-------Step 2
No.
---1
2
3
4
Tag
Charge
X
Y
Z
---------------- ---------- -------------- -------------- -------------C
6.0000
-1.70980417
-3.64892489
1.00131920
C
6.0000
-0.64467616
-3.32570609
1.99390435
C
6.0000
0.29995537
-2.31580933
1.27491594
C
6.0000
-2.35331034
-2.59159204
0.27461782
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
C
C
C
C
C
C
C
C
C
C
C
O
O
O
O
O
O
O
O
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
6.0000
6.0000
6.0000
6.0000
6.0000
6.0000
6.0000
6.0000
6.0000
6.0000
6.0000
8.0000
8.0000
8.0000
8.0000
8.0000
8.0000
8.0000
8.0000
8.0000
6.0000
7.0000
7.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
-0.62134933
-0.17859885
0.19913903
0.56039511
0.12169934
-0.13576176
0.65830816
-3.07841783
2.22380084
2.70703790
0.40154699
0.29893822
-1.43661101
0.30675151
-1.11933075
2.87786937
-4.07928993
1.67929518
0.07465024
1.60720127
-0.04093289
0.55031041
1.04061131
-2.14880693
-3.60337627
-2.40238083
-3.51500567
2.79295308
2.07933658
3.69779710
0.36732316
1.08290624
-0.88194411
0.04780084
1.65539403
-0.48040602
0.42603843
1.61187646
-1.23766966
-1.18384516
1.64738377
-0.41150279
1.41002536
0.89679941
-0.00710663
1.58267861
-1.21190931
-3.08891903
0.99495111
-1.26997968
0.94515232
2.01112819
0.95223784
3.39994136
3.38854202
6.71106730
-2.94883075
-2.79183098
-3.71977103
-0.07821451
-0.26833053
-1.59243678
2.36212815
5.77772868
-1.81170054
-1.92694566
-0.67632139
-4.53704918
2.01808775
5.65571070
4.42476169
-2.97645899
-4.63658423
-3.86369916
-3.13139667
-1.12908129
-4.73933363
-3.67564016
-3.39000060
-3.68302526
-4.10096173
-2.79206042
4.28983667
-0.72174412
-0.67883088
0.37071958
0.95049379
1.05638375
-0.89235902
0.92075338
1.89185316
4.09813562
7.51732962
7.05354691
6.41606379
3.52430874
-1.92327674
-1.81819803
Atomic Mass
----------C
O
N
H
12.000000
15.994910
14.003070
1.007825
2880.0484608781
0.75298779
-0.19143591
0.82239143
-1.47374651
-1.26876273
0.19384180
1.62926615
-0.98611581
-0.25769767
-1.32352900
-2.56238497
0.25379864
-0.36512528
-1.93727017
0.24536219
0.13569778
-1.31365439
-2.27932169
2.43435790
1.07140043
0.86981432
0.84738382
0.24299306
1.02940299
-0.79457153
-1.79027643
-0.77235393
-0.96866665
-2.20372419
-1.60852113
-0.06049350
2.62432837
2.92857764
-1.87894335
-1.25908018
-2.56573094
-3.53374891
-1.27579802
-0.37733748
1.58175199
1.03204868
1.68541433
1.28840208
0.94765090
2.41249415
2.10941026
0.26302165
0.77308601
1.95191784

---------------------------X
Y
Z
---------------- ---------------- ---------------6.4001710703
7.6559573908
-0.7007492495
NWChem SCF Module
-----------------
ao basis
functions
atoms
closed shells
open shells
charge
wavefunction
input vectors
output vectors
use symmetry
symmetry adapt
=
=
=
=
=
=
=
=
=
=
=
"ao basis"
295
53
104
0
0.00
RHF
./NoName.movecs
./NoName.movecs
F
F

-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C
6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
H
6-31G
2
2 2s
3629.9s
3630.1s

:
1.000E-04
30
1.000E-07
---------------------------------------------Integral file
= ./NoName.aoints.0
Record size in doubles = 65536
Max. records in memory =
0
No. of bits per label =
16
64

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1402.5303838562 1.02D+00 6.73D-02
983.9
2
-1402.6387227974 8.45D-02 5.24D-03
997.7
3
-1402.6398260014 4.29D-03 4.50D-04 1016.0
4
-1402.6398290152 1.72D-05 5.63D-06 1046.3
Final RHF results
-----------------Total SCF
One-electron
Two-electron
Nuclear repulsion
energy
energy
energy
energy
= -1402.639829015222
= -7651.268326096630
= 3368.580036203264
= 2880.048460878143
Time for solution =

Final eigenvalues
----------------1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
1
-20.7603
-20.6480
-20.6325
-20.5998
-20.5803
-20.5678
-20.5378
-20.5364
-20.4958
-15.6693
-15.5588
-11.5058
-11.4431
-11.3856
-11.3838
-11.3777
-11.3687
-11.3610
-11.3458
-11.3221
-11.2918
-11.2595
-11.2553
-11.2552
-11.2282
-11.2139
-11.0931
-1.6113
-1.4916
-1.4659
-1.4327
145.4s
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
-1.3958
-1.3787
-1.3729
-1.3275
-1.2936
-1.2896
-1.2248
-1.1764
-1.1651
-1.0853
-1.0659
-1.0248
-1.0148
-0.9931
-0.9725
-0.9550
-0.9020
-0.8867
-0.8720
-0.8631
-0.8470
-0.8126
-0.8061
-0.8034
-0.7825
-0.7588
-0.7556
-0.7399
-0.7346
-0.7212
-0.7083
-0.7008
-0.6955
-0.6818
-0.6748
-0.6627
-0.6534
-0.6475
-0.6309
-0.6273
-0.6215
-0.6144
-0.6082
-0.6036
-0.5994
-0.5938
-0.5867
-0.5766
-0.5691
-0.5641
-0.5612
-0.5525
-0.5476
-0.5365
-0.5328
-0.5267
-0.5133
-0.5109
-0.5022
-0.4963
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
-0.4904
-0.4844
-0.4784
-0.4749
-0.4669
-0.4484
-0.4405
-0.4154
-0.4085
-0.4033
-0.3966
-0.3621
-0.1835
-0.0170
0.1118
0.1487
0.1603
0.1727
0.1865
0.1925
0.2088
0.2121
0.2221
-------------------------------------
Vector
Bfn.
----141
136
Vector
Bfn.
----168
218
227
Vector
Bfn.
----213
208
Vector
Bfn.
----195
190
Vector
29 Occ=2.000000D+00 E=-1.491617D+00
MO Center= 1.2D-01, -2.4D-02, 2.1D-01, r^2= 1.9D+00
------------ ------------------- ------------ --------------0.449996 16 O s
137
0.367157 16 O s
-0.174863 16 O s
30 Occ=2.000000D+00 E=-1.465933D+00
MO Center= -4.9D-01, 5.3D+00, 5.1D-01, r^2= 1.8D+00
------------ ------------------- ------------ --------------0.388300 19 O s
164
0.349798 19 O s
0.250883 25 C s
231
0.173130 26 N s
0.164591 26 N s
163
-0.162654 19 O s
31 Occ=2.000000D+00 E=-1.432669D+00
MO Center= 9.9D-01, 1.8D+00, 8.5D-01, r^2= 3.2D+00
------------ ------------------- ------------ --------------0.460968 24 O s
209
0.390287 24 O s
-0.182427 24 O s
32 Occ=2.000000D+00 E=-1.395798D+00
MO Center= 1.2D+00, -5.9D-01, -2.0D+00, r^2= 1.8D+00
------------ ------------------- ------------ --------------0.467859 22 O s
191
0.396260 22 O s
-0.186441 22 O s
33 Occ=2.000000D+00 E=-1.378662D+00
MO Center= 4.8D-01, -1.7D+00, -7.9D-03, r^2= 5.2D+00
----- ------------ ------------------- ------------ ---------------
150
146
110
Vector
Bfn.
----150
173
110
Vector
Bfn.
----231
168
83
Vector
Bfn.
----186
181
Vector
Bfn.
----204
199
Vector
Bfn.
----240
177
111
204
Vector
Bfn.
----65
69
141
74
Vector
Bfn.
----87
231
Vector
0.332131 17 O s
0.264074 17 O s
0.181161 13 C s
177
173
141
0.267084 20 O s
0.236758 20 O s
-0.166726 16 O s
34 Occ=2.000000D+00 E=-1.372916D+00
MO Center= 8.2D-01, -1.8D+00, -1.8D-01, r^2= 5.2D+00
------------ ------------------- ------------ --------------0.305496 17 O s
177
-0.297355 20 O s
-0.264565 20 O s
146
0.250353 17 O s
-0.195325 13 C s
35 Occ=2.000000D+00 E=-1.327525D+00
MO Center= 1.7D-01, 4.4D+00, 6.0D-01, r^2= 2.2D+00
------------ ------------------- ------------ --------------0.410987 26 N s
227
0.318317 26 N s
-0.250046 19 O s
164
-0.218457 19 O s
0.182963 10 C s
226
-0.158007 26 N s
36 Occ=2.000000D+00 E=-1.293603D+00
MO Center= -3.3D+00, -2.2D+00, -7.6D-01, r^2= 4.4D+00
------------ ------------------- ------------ --------------0.472858 21 O s
182
0.405599 21 O s
-0.188446 21 O s
204
-0.162896 23 O s
37 Occ=2.000000D+00 E=-1.289595D+00
MO Center= -3.4D-01, -3.9D+00, 1.9D+00, r^2= 4.4D+00
------------ ------------------- ------------ --------------0.466577 23 O s
200
0.398328 23 O s
-0.184885 23 O s
186
0.172823 21 O s
38 Occ=2.000000D+00 E=-1.224816D+00
MO Center= 1.2D+00, -2.7D+00, 4.0D-01, r^2= 2.6D+00
------------ ------------------- ------------ --------------0.401097 27 N s
236
0.326813 27 N s
-0.235947 20 O s
173
-0.209222 20 O s
-0.163525 13 C px
235
-0.160919 27 N s
-0.154501 23 O s
39 Occ=2.000000D+00 E=-1.176441D+00
MO Center= 3.3D-01, 1.0D+00, -9.6D-01, r^2= 3.8D+00
------------ ------------------- ------------ --------------0.258713 8 C s
157
-0.207769 18 O py
0.206348 8 C s
47
0.179946 6 C s
-0.179342 16 O s
51
0.173803 6 C s
-0.161724 9 C s
40 Occ=2.000000D+00 E=-1.165142D+00
MO Center= 1.4D-01, 3.5D+00, 1.7D-01, r^2= 4.3D+00
------------ ------------------- ------------ --------------0.226487 10 C s
83
0.212755 10 C s
-0.204941 26 N s
74
0.172372 9 C s
41 Occ=2.000000D+00 E=-1.085275D+00
MO Center= 4.1D-01, 4.4D+00, 8.3D-01, r^2= 1.2D+01

----- ------------ ------------------- ------------ --------------92
0.279530 11 C s
96
0.277721 11 C s
Vector
Bfn.
----20
38
42 Occ=2.000000D+00 E=-1.065865D+00
MO Center= 3.6D-01, -7.8D-01, 7.3D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.200096 3 C s
24
0.192947 3 C s
0.158610 5 C s
Vector
43 Occ=2.000000D+00 E=-1.024843D+00
MO Center= -2.3D-01, 6.8D-01, -2.8D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------87
0.162400 10 C s
132
0.151775 15 C s
Vector
Bfn.
----29
33
Vector
Bfn.
----123
118
Vector
Bfn.
----51
123
Vector
Bfn.
----132
60
157
44 Occ=2.000000D+00 E=-1.014813D+00
MO Center= -9.8D-01, -5.3D-01, -1.3D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.196342 4 C s
60
-0.193798 7 C s
0.187658 4 C s
74
0.153617 9 C s
45 Occ=2.000000D+00 E=-9.930564D-01
MO Center= 1.5D+00, -2.5D+00, -6.8D-01, r^2= 9.5D+00
------------ ------------------- ------------ --------------0.293116 14 C s
119
0.288186 14 C s
-0.151532 14 C s
46 Occ=2.000000D+00 E=-9.724699D-01
MO Center= 8.1D-02, 1.8D-01, -2.8D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.216365 6 C s
141
-0.169586 16 O s
0.151456 14 C s
159
-0.152154 18 O s
47 Occ=2.000000D+00 E=-9.550075D-01
MO Center= 3.8D-01, 8.9D-01, -1.6D+00, r^2= 5.2D+00
------------ ------------------- ------------ --------------0.299795 15 C s
128
0.277142 15 C s
0.188112 7 C s
195
-0.156326 22 O s
0.153999 18 O py
Vector
48 Occ=2.000000D+00 E=-9.019695D-01
MO Center= -3.0D-01, 1.6D+00, 6.3D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------229
0.235402 26 N py
15
-0.155521 2 C s
Vector
Bfn.
----228
105
49 Occ=2.000000D+00 E=-8.867341D-01
MO Center= -5.5D-01, 5.3D-01, 4.0D-01, r^2= 1.6D+01
------------ ------------------- ------------ ---------------0.180668 26 N px
15
0.173661 2 C s
-0.159982 12 C s
Vector
50 Occ=2.000000D+00 E=-8.720378D-01
MO Center= 8.9D-02, -1.7D-01, -5.7D-02, r^2= 9.4D+00
----- ------------ ------------------- ------------ --------------51
0.177100 6 C s
60
-0.173827 7 C s
Vector
Bfn.
----69
42
Vector
Bfn.
----158
162
Vector
Bfn.
----157
77
51 Occ=2.000000D+00 E=-8.631273D-01
MO Center= 2.0D-01, 1.7D-02, -4.7D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.236983 8 C s
24
-0.155768 3 C s
0.154337 5 C s
76
0.152298 9 C py
52 Occ=2.000000D+00 E=-8.470110D-01
MO Center= 1.1D-01, 2.7D+00, -8.4D-01, r^2= 6.1D+00
------------ ------------------- ------------ ---------------0.297719 18 O pz
76
0.271352 9 C py
-0.165422 18 O pz
53 Occ=2.000000D+00 E=-8.125722D-01
MO Center= -1.1D-01, 1.3D+00, -4.9D-01, r^2= 8.6D+00
------------ ------------------- ------------ --------------0.205105 18 O py
69
0.199737 8 C s
-0.169154 9 C pz
86
0.159257 10 C pz
Vector
54 Occ=2.000000D+00 E=-8.061079D-01
MO Center= -3.1D-01, 4.0D-02, 1.8D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------157
0.151815 18 O py
Vector
Bfn.
----15
237
11
55 Occ=2.000000D+00 E=-8.034165D-01
MO Center= -7.9D-01, -2.6D+00, 4.5D-01, r^2= 7.9D+00
------------ ------------------- ------------ --------------0.227372 2 C s
105
0.198133 12 C s
0.193179 27 N px
33
-0.181771 4 C s
0.173461 2 C s
101
0.151241 12 C s
Vector
56 Occ=2.000000D+00 E=-7.825202D-01
MO Center= 5.4D-02, 3.7D-01, 1.9D-02, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------237
-0.149929 27 N px
156
0.147252 18 O px
Vector
Bfn.
----84
165
Vector
Bfn.
----39
139
57 Occ=2.000000D+00 E=-7.588138D-01
MO Center= 1.5D-01, 3.4D+00, 4.0D-01, r^2= 7.7D+00
------------ ------------------- ------------ --------------0.182937 10 C px
168
-0.182116 19 O s
0.165052 19 O px
211
0.162799 24 O py
58 Occ=2.000000D+00 E=-7.555923D-01
MO Center= -1.2D-01, 1.4D-01, 3.7D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.125414 5 C px
238
0.120435 27 N py
-0.118417 16 O py
Vector
Bfn.
----48
158
Vector
Bfn.
----210
156
Vector
Bfn.
----59
212
Vector
Bfn.
----139
140
Vector
Bfn.
----156
160
Vector
Bfn.
----156
129
59 Occ=2.000000D+00 E=-7.398963D-01
MO Center= -1.5D-01, 9.9D-01, -1.3D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.208520 6 C px
156
-0.182781 18 O px
-0.150856 18 O pz
60 Occ=2.000000D+00 E=-7.345634D-01
MO Center= 2.3D-01, 1.9D+00, 1.8D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.175699 24 O px
59
-0.159372 7 C pz
0.157738 18 O px
61 Occ=2.000000D+00 E=-7.212304D-01
MO Center= 2.6D-01, 2.9D+00, 5.0D-01, r^2= 8.4D+00
------------ ------------------- ------------ --------------0.205020 7 C pz
211
-0.163429 24 O py
0.164128 24 O pz
220
0.162608 25 C py
62 Occ=2.000000D+00 E=-7.083180D-01
MO Center= 3.9D-02, -2.5D-01, 2.8D-01, r^2= 1.1D+01
------------ ------------------- ------------ ---------------0.201806 16 O py
49
0.196130 6 C py
0.152179 16 O pz
143
-0.151730 16 O py
63 Occ=2.000000D+00 E=-7.008291D-01
MO Center= 4.0D-01, 2.3D+00, -8.3D-01, r^2= 8.6D+00
------------ ------------------- ------------ --------------0.200903 18 O px
158
0.193362 18 O pz
0.151397 18 O px
64 Occ=2.000000D+00 E=-6.954802D-01
MO Center= 5.7D-01, 1.2D+00, -1.3D+00, r^2= 9.4D+00
------------ ------------------- ------------ --------------0.259646 18 O px
194
0.219840 22 O pz
-0.204787 15 C px
160
0.195927 18 O px
Vector
65 Occ=2.000000D+00 E=-6.818426D-01
MO Center= 6.1D-01, -8.4D-01, -1.1D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------148
0.166452 17 O py
Vector
66 Occ=2.000000D+00 E=-6.748076D-01
MO Center= 2.4D-01, 3.0D+00, 4.1D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------95
0.234138 11 C pz
Vector
67 Occ=2.000000D+00 E=-6.626943D-01
MO Center= -6.1D-01, -1.1D+00, 1.8D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------41
0.194773 5 C pz
140
0.153269 16 O pz
Vector
68 Occ=2.000000D+00 E=-6.534323D-01
MO Center= 9.8D-01, -1.3D+00, -6.4D-02, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------111
0.193093 13 C px
175
-0.164050 20 O py
Vector
Bfn.
----165
168
169
Vector
Bfn.
----238
112
69 Occ=2.000000D+00 E=-6.474857D-01
MO Center= -1.1D-01, 4.0D+00, 3.4D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.297148 19 O px
219
-0.247961 25 C px
-0.214459 19 O s
221
-0.184169 25 C pz
0.170693 19 O px
94
0.161943 11 C py
70 Occ=2.000000D+00 E=-6.309355D-01
MO Center= 9.0D-01, -1.8D+00, 1.4D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.196024 27 N py
23
-0.167147 3 C pz
0.164434 13 C py
Vector
71 Occ=2.000000D+00 E=-6.272598D-01
MO Center= 4.4D-01, -1.3D-01, -7.7D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------192
0.204866 22 O px
131
-0.180921 15 C pz
Vector
Bfn.
----210
57
88
72 Occ=2.000000D+00 E=-6.214937D-01
MO Center= 3.6D-01, 1.7D+00, 3.6D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.231829 24 O px
84
0.180360 10 C px
-0.170287 7 C px
214
0.161039 24 O px
0.159204 10 C px
Vector
73 Occ=2.000000D+00 E=-6.144056D-01
MO Center= 3.0D-01, 6.3D-01, -3.2D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------192
-0.165315 22 O px
131
0.161744 15 C pz
Vector
Bfn.
----93
211
74 Occ=2.000000D+00 E=-6.082286D-01
MO Center= 4.8D-01, 3.2D+00, 6.3D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.215842 11 C px
210
-0.188005 24 O px
-0.167296 24 O py
Vector
75 Occ=2.000000D+00 E=-6.035773D-01
MO Center= 6.6D-01, 1.6D+00, 6.8D-02, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------94
0.190832 11 C py
Vector
76 Occ=2.000000D+00 E=-5.993841D-01
MO Center= -1.3D-01, -8.8D-01, -3.8D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------138
-0.164776 16 O px
102
0.155932 12 C px
Vector
77 Occ=2.000000D+00 E=-5.937567D-01
MO Center= 5.6D-01, -9.8D-01, 1.3D-02, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------122
0.169036 14 C pz
Vector
Bfn.
----24
185
Vector
Bfn.
----14
201
Vector
Bfn.
----167
165
Vector
Bfn.
----201
185
Vector
Bfn.
----138
142
Vector
Bfn.
----184
149
78 Occ=2.000000D+00 E=-5.866702D-01
MO Center= -3.4D-01, -3.0D-01, 8.8D-02, r^2= 1.6D+01
------------ ------------------- ------------ --------------0.138310 3 C s
210
0.128910 24 O px
0.124943 21 O pz
79 Occ=2.000000D+00 E=-5.766015D-01
MO Center= 5.0D-02, -2.5D+00, 5.7D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.253298 2 C pz
203
0.166276 23 O pz
-0.152296 23 O px
80 Occ=2.000000D+00 E=-5.691328D-01
MO Center= -7.8D-02, 3.6D+00, 2.2D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.205086 19 O pz
95
-0.158452 11 C pz
-0.150435 19 O px
81 Occ=2.000000D+00 E=-5.640978D-01
MO Center= -1.3D-01, -2.1D+00, 2.4D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.198324 23 O px
149
-0.170471 17 O pz
0.155339 21 O pz
174
-0.150875 20 O px
82 Occ=2.000000D+00 E=-5.612047D-01
MO Center= -6.4D-01, -8.5D-01, -2.5D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.192209 16 O px
148
0.183275 17 O py
0.165159 16 O px
69
-0.153547 8 C s
83 Occ=2.000000D+00 E=-5.525079D-01
MO Center= -3.4D-01, -7.0D-01, 1.2D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.179727 21 O py
212
0.154412 24 O pz
0.150971 17 O pz
Vector
84 Occ=2.000000D+00 E=-5.475989D-01
MO Center= -9.9D-01, -1.0D+00, -2.3D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------184
-0.153450 21 O py
183
0.152452 21 O px
Vector
85 Occ=2.000000D+00 E=-5.365470D-01
MO Center= 5.7D-01, 1.5D+00, 6.8D-01, r^2= 7.8D+00
----- ------------ ------------------- ------------ --------------212
0.434711 24 O pz
216
0.347626 24 O pz
87
140
Vector
Bfn.
----120
121
257
174
Vector
Bfn.
----194
184
198
212
Vector
Bfn.
----238
175
23
113
Vector
Bfn.
----103
24
187
Vector
Bfn.
----202
243
Vector
Bfn.
----166
231
233
Vector
Bfn.
----149
153
185
0.184526 10 C s
0.156821 16 O pz
89
85
-0.175060 10 C py
-0.155528 10 C py
86 Occ=2.000000D+00 E=-5.327807D-01
MO Center= 2.5D+00, -3.3D+00, -8.8D-01, r^2= 4.3D+00
------------ ------------------- ------------ --------------0.291257 14 C px
256
0.238381 34 H s
0.222166 14 C py
175
0.180288 20 O py
0.179734 34 H s
124
0.151011 14 C px
0.150799 20 O px
87 Occ=2.000000D+00 E=-5.266765D-01
MO Center= 3.4D-02, -6.7D-01, -1.0D+00, r^2= 8.8D+00
------------ ------------------- ------------ ---------------0.201885 22 O pz
192
0.193542 22 O px
0.178305 21 O py
138
0.162327 16 O px
-0.160000 22 O pz
140
0.154297 16 O pz
-0.154840 24 O pz
196
0.151099 22 O px
88 Occ=2.000000D+00 E=-5.132773D-01
MO Center= 3.7D-01, -2.3D+00, -1.5D-01, r^2= 8.6D+00
------------ ------------------- ------------ --------------0.236653 27 N py
242
0.197684 27 N py
0.182965 20 O py
183
-0.175510 21 O px
-0.164686 3 C pz
122
0.162318 14 C pz
-0.151672 13 C pz
89 Occ=2.000000D+00 E=-5.108578D-01
MO Center= -1.6D+00, -2.5D+00, -4.8D-02, r^2= 9.5D+00
------------ ------------------- ------------ --------------0.212374 12 C py
183
0.197906 21 O px
-0.162166 3 C s
184
-0.153091 21 O py
0.150695 21 O px
90 Occ=2.000000D+00 E=-5.022249D-01
MO Center= 1.1D+00, -3.0D+00, 1.4D-01, r^2= 8.1D+00
------------ ------------------- ------------ --------------0.207477 23 O py
239
-0.194034 27 N pz
-0.154493 27 N pz
206
0.153045 23 O py
91 Occ=2.000000D+00 E=-4.962927D-01
MO Center= -6.9D-01, 5.4D+00, 4.0D-01, r^2= 4.4D+00
------------ ------------------- ------------ --------------0.556073 19 O py
170
0.410659 19 O py
0.339856 26 N s
96
-0.176833 11 C s
0.177430 26 N py
224
0.176063 25 C py
92 Occ=2.000000D+00 E=-4.904499D-01
MO Center= -5.8D-01, -1.4D+00, -3.3D-01, r^2= 9.5D+00
------------ ------------------- ------------ --------------0.224044 17 O pz
193
-0.203211 22 O py
0.193146 17 O pz
140
0.170141 16 O pz
0.160802 21 O pz
192
-0.158596 22 O px
197
33
Vector
Bfn.
----140
144
50
Vector
Bfn.
----202
206
Vector
Bfn.
----193
69
Vector
Bfn.
----234
167
228
165
77
Vector
Bfn.
----185
148
206
189
152
Vector
Bfn.
----147
148
24
203
187
Vector
-0.157911 22 O py
-0.151471 4 C s
144
0.156673 16 O pz
93 Occ=2.000000D+00 E=-4.843726D-01
MO Center= -4.2D-01, -6.9D-01, -2.0D-01, r^2= 9.6D+00
------------ ------------------- ------------ --------------0.253926 16 O pz
147
0.210819 17 O px
0.209715 16 O pz
151
0.168417 17 O px
-0.156004 6 C pz
149
-0.155283 17 O pz
94 Occ=2.000000D+00 E=-4.783724D-01
MO Center= -5.2D-01, -2.6D+00, 5.6D-01, r^2= 9.3D+00
------------ ------------------- ------------ --------------0.223719 23 O py
4
-0.197519 1 C py
0.171066 23 O py
31
0.156791 4 C py
95 Occ=2.000000D+00 E=-4.749128D-01
MO Center= 8.3D-01, -6.2D-01, -1.6D+00, r^2= 6.8D+00
------------ ------------------- ------------ --------------0.486908 22 O py
197
0.390966 22 O py
-0.166172 8 C s
96 Occ=2.000000D+00 E=-4.669465D-01
MO Center= -1.2D-01, 4.3D+00, 4.2D-01, r^2= 5.4D+00
------------ ------------------- ------------ --------------0.368123 26 N pz
230
0.355771 26 N pz
-0.307630 19 O pz
171
-0.250056 19 O pz
-0.209180 26 N px
232
-0.205336 26 N px
0.187059 19 O px
169
0.152252 19 O px
0.150672 9 C pz
97 Occ=2.000000D+00 E=-4.484083D-01
MO Center= -1.6D+00, -2.6D+00, 4.1D-01, r^2= 6.9D+00
------------ ------------------- ------------ --------------0.227483 21 O pz
202
0.217685 23 O py
-0.188191 17 O py
24
-0.181592 3 C s
0.180807 23 O py
32
0.179889 4 C pz
0.179450 21 O pz
13
-0.156952 2 C py
-0.151912 17 O py
98 Occ=2.000000D+00 E=-4.405249D-01
MO Center= -1.5D+00, -2.7D+00, 5.0D-01, r^2= 6.1D+00
------------ ------------------- ------------ --------------0.259374 17 O px
151
0.219917 17 O px
-0.203975 17 O py
183
-0.193276 21 O px
-0.182945 3 C s
30
-0.180002 4 C px
-0.179480 23 O pz
152
-0.167938 17 O py
-0.162126 21 O px
202
-0.160594 23 O py
99 Occ=2.000000D+00 E=-4.154203D-01
MO Center= -2.1D+00, -2.9D+00, -1.4D-02, r^2= 8.5D+00
----- ------------ ------------------- ------------ --------------183
0.283392 21 O px
203
-0.260273 23 O pz
187
207
189
247
0.233908
-0.204816
-0.181777
0.151648
21
23
21
29
O
O
O
H
px
pz
pz
s
185
102
148
-0.227354 21 O pz
-0.189859 12 C px
-0.162323 17 O py
Vector 100 Occ=2.000000D+00 E=-4.085252D-01

MO Center= -7.5D-01, -3.1D+00, 9.8D-01, r^2= 6.3D+00
----- ------------ ------------------- ------------ --------------203
0.261527 23 O pz
207
0.209676 23 O pz
22
-0.193830 3 C py
148
-0.184827 17 O py
12
0.181522 2 C px
152
-0.153877 17 O py
Vector 101 Occ=2.000000D+00 E=-4.033090D-01
MO Center= -8.0D-02, -2.5D+00, -6.0D-02, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------174
0.291793 20 O px
185
0.272938 21 O pz
176
-0.245401 20 O pz
240
0.242651 27 N s
189
0.223411 21 O pz
178
0.219377 20 O px
180
-0.182053 20 O pz
203
-0.180267 23 O pz
123
-0.160503 14 C s
Vector 102 Occ=2.000000D+00 E=-3.966189D-01
MO Center= 6.7D-01, -2.8D+00, 5.8D-01, r^2= 8.8D+00
----- ------------ ------------------- ------------ --------------176
0.308673 20 O pz
203
-0.267818 23 O pz
174
-0.252843 20 O px
180
0.235486 20 O pz
207
-0.216732 23 O pz
178
-0.190363 20 O px
240
-0.187046 27 N s
185
0.177044 21 O pz
241
-0.176155 27 N px
14
0.156366 2 C pz
Vector 103 Occ=2.000000D+00 E=-3.620624D-01
MO Center= 1.3D+00, -2.5D+00, 4.0D-01, r^2= 3.5D+00
----- ------------ ------------------- ------------ --------------243
0.308670 27 N pz
239
0.286000 27 N pz
242
-0.286161 27 N py
238
-0.277537 27 N py
176
-0.226876 20 O pz
174
-0.201324 20 O px
180
-0.200890 20 O pz
175
0.198428 20 O py
178
-0.174242 20 O px
179
0.165659 20 O py
Vector 104 Occ=2.000000D+00 E=-1.835041D-01
MO Center= -1.6D+00, -3.4D+00, 9.3D-01, r^2= 2.6D+00
----- ------------ ------------------- ------------ --------------9
0.367327 1 C pz
5
0.338707 1 C pz
7
-0.336002 1 C px
3
-0.315086 1 C px
293
-0.248670 52 H s
263
-0.232880 37 H s
6
-0.186359 1 C s
105
0.169914 12 C s
259
-0.160296 35 H s
Vector 105 Occ=0.000000D+00 E=-1.703520D-02
MO Center= 1.7D-01, 3.2D+00, -1.2D+00, r^2= 2.0D+00
----- ------------ ------------------- ------------ --------------79
0.634001 9 C px
75
0.482432 9 C px
160
-0.405550 18 O px
156
-0.320296 18 O px
231
-0.239490 26 N s
291
0.218521 51 H s
60
-0.209365
7 C s
90
0.173648 10 C pz
Vector 106 Occ=0.000000D+00 E= 1.118398D-01

MO Center= -1.2D-01, 5.7D+00, 8.2D-01, r^2= 2.7D+00
----- ------------ ------------------- ------------ --------------225
0.530872 25 C pz
287
-0.482369 49 H s
285
0.465052 48 H s
221
0.401912 25 C pz
78
-0.381037 9 C s
171
-0.350458 19 O pz
223
-0.331591 25 C px
234
-0.265280 26 N pz
219
-0.249161 25 C px
167
-0.246724 19 O pz
Vector 107 Occ=0.000000D+00 E= 1.487097D-01
MO Center= -8.4D-01, 2.0D+00, -2.9D-02, r^2= 6.3D+00
----- ------------ ------------------- ------------ --------------291
1.017709 51 H s
275
0.998651 43 H s
60
-0.896460 7 C s
281
0.803147 46 H s
87
-0.685062 10 C s
51
-0.606854 6 C s
52
0.603754 6 C px
159
-0.583329 18 O s
88
0.523575 10 C px
80
-0.429179 9 C py
Vector 108 Occ=0.000000D+00 E= 1.603283D-01
MO Center= 4.5D-01, 1.6D+00, -8.8D-01, r^2= 8.7D+00
----- ------------ ------------------- ------------ --------------265
0.962049 38 H s
78
-0.682075 9 C s
159
0.638816 18 O s
71
-0.522242 8 C py
141
-0.484555 16 O s
51
-0.456354 6 C s
81
0.404648 9 C pz
72
0.401291 8 C pz
279
0.400358 45 H s
54
0.359293 6 C pz
Vector 109 Occ=0.000000D+00 E= 1.726802D-01
MO Center= 1.2D+00, 2.3D+00, 5.0D-01, r^2= 9.3D+00
----- ------------ ------------------- ------------ --------------283
0.852281 47 H s
231
-0.703671 26 N s
213
-0.697723 24 O s
279
0.662364 45 H s
96
-0.633064 11 C s
289
0.488775 50 H s
69
-0.480956 8 C s
265
-0.464342 38 H s
273
0.462765 42 H s
71
0.401434 8 C py
Vector 110 Occ=0.000000D+00 E= 1.865014D-01
MO Center= -2.1D-01, 3.0D+00, -1.3D+00, r^2= 8.8D+00
----- ------------ ------------------- ------------ --------------265
1.677054 38 H s
78
-1.146516 9 C s
80
-0.963972 9 C py
275
-0.730551 43 H s
87
0.474828 10 C s
159
-0.464452 18 O s
51
0.424907 6 C s
52
-0.421090 6 C px
54
-0.420884 6 C pz
69
-0.365961 8 C s
Vector 111 Occ=0.000000D+00 E= 1.925489D-01
MO Center= 1.2D+00, 2.5D+00, 7.4D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------96
1.370561 11 C s
289
-0.888816 50 H s
283
-0.621655 47 H s
285
-0.603002 48 H s
287
-0.556109 49 H s
275
-0.547105 43 H s
231
0.441907 26 N s
273
0.434805 42 H s
87
0.397296 10 C s
279
0.391688 45 H s
Vector 112 Occ=0.000000D+00 E= 2.088360D-01

MO Center= 1.6D+00, -7.4D-01, 4.9D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------96
0.962762 11 C s
289
-0.510562 50 H s
255
-0.462490 33 H s
287
-0.462809 49 H s
279
0.455107 45 H s
285
-0.445524 48 H s
253
0.436781 32 H s
42
0.412981 5 C s
213
-0.393740 24 O s
60
0.333395 7 C s
Vector 113 Occ=0.000000D+00 E= 2.121461D-01
MO Center= -1.3D+00, 6.8D-01, 1.9D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------281
-1.187623 46 H s
60
1.121483 7 C s
275
0.970359 43 H s
52
0.740951 6 C px
251
0.649809 31 H s
51
-0.561037 6 C s
63
0.510789 7 C pz
265
0.504254 38 H s
277
-0.501538 44 H s
69
-0.491133 8 C s
Vector 114 Occ=0.000000D+00 E= 2.221491D-01
MO Center= -7.4D-01, 2.3D+00, 8.3D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------291
-1.196010 51 H s
87
1.173522 10 C s
96
1.012874 11 C s
277
0.933414 44 H s
281
0.850206 46 H s
42
-0.777972 5 C s
88
-0.647471 10 C px
78
-0.624403 9 C s
287
-0.617704 49 H s
285
-0.604823 48 H s
Vector 115 Occ=0.000000D+00 E= 2.234577D-01
MO Center= 9.3D-01, -2.6D+00, 1.9D+00, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------261
1.037327 36 H s
295
0.572594 53 H s
96
-0.568967 11 C s
204
-0.552801 23 O s
15
-0.520709 2 C s
205
-0.413327 23 O px
26
-0.403143 3 C py
123
-0.372232 14 C s
287
0.371418 49 H s
285
0.354302 48 H s
Vector 116 Occ=0.000000D+00 E= 2.283977D-01
MO Center= 1.9D-01, 3.4D+00, 1.0D+00, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------87
1.295004 10 C s
96
-0.998954 11 C s
287
0.916532 49 H s
285
0.895379 48 H s
283
-0.573606 47 H s
289
-0.539412 50 H s
62
-0.532439 7 C py
277
0.530037 44 H s
97
0.523335 11 C px
98
-0.495659 11 C py
Vector 117 Occ=0.000000D+00 E= 2.446828D-01
MO Center= 5.2D-01, 2.6D+00, -4.0D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------132
1.123479 15 C s
289
-1.017615 50 H s
271
-0.850310 41 H s
62
0.760498 7 C py
81
0.696806 9 C pz
51
0.685503 6 C s
87
-0.619106 10 C s
159
0.539139 18 O s
265
0.523546 38 H s
69
-0.515942
8 C s
Vector 118 Occ=0.000000D+00 E= 2.505996D-01

MO Center= 2.3D-01, -6.0D-01, -1.0D+00, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------269
-1.044836 40 H s
132
1.004343 15 C s
123
0.904339 14 C s
133
-0.674065 15 C px
51
-0.665394 6 C s
273
0.636381 42 H s
289
0.609877 50 H s
281
-0.584842 46 H s
249
-0.576743 30 H s
255
-0.543414 33 H s
Vector 119 Occ=0.000000D+00 E= 2.607627D-01
MO Center= 2.1D-01, -7.9D-03, 2.0D-02, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------87
1.045905 10 C s
271
-0.892691 41 H s
295
-0.674919 53 H s
141
-0.632741 16 O s
24
0.619175 3 C s
132
0.620891 15 C s
231
-0.574268 26 N s
69
0.527772 8 C s
53
-0.468742 6 C py
135
-0.458232 15 C pz
Vector 120 Occ=0.000000D+00 E= 2.633571D-01
MO Center= 5.5D-01, -5.1D-01, -1.1D+00, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------123
0.920607 14 C s
132
-0.896001 15 C s
271
0.842312 41 H s
273
-0.837259 42 H s
253
-0.645501 32 H s
231
-0.550747 26 N s
195
0.546741 22 O s
60
0.537293 7 C s
70
0.526696 8 C px
135
0.455144 15 C pz
Vector 121 Occ=0.000000D+00 E= 2.667176D-01
MO Center= 1.6D-01, 1.3D+00, -2.0D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------271
0.987690 41 H s
273
0.865121 42 H s
281
0.810513 46 H s
291
-0.784770 51 H s
69
-0.777186 8 C s
295
-0.621894 53 H s
88
-0.598475 10 C px
135
0.591740 15 C pz
289
-0.590202 50 H s
60
-0.528496 7 C s
Vector 122 Occ=0.000000D+00 E= 2.730433D-01
MO Center= 2.3D-01, 2.0D+00, 7.8D-02, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------69
0.882811 8 C s
273
-0.859380 42 H s
89
-0.826795 10 C py
87
0.705665 10 C s
60
-0.698665 7 C s
81
-0.648793 9 C pz
287
0.598671 49 H s
51
-0.585054 6 C s
283
0.539514 47 H s
90
-0.513298 10 C pz
Vector 123 Occ=0.000000D+00 E= 2.783192D-01
MO Center= 5.8D-02, 5.5D+00, 1.2D+00, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------285
1.448180 48 H s
287
-1.400500 49 H s
99
1.112677 11 C pz
97
-0.808678 11 C px
275
0.478840 43 H s
123
-0.369361 14 C s
225
-0.362457 25 C pz
231
0.357577 26 N s
223
0.346521 25 C px
98
-0.310048 11 C py
Vector 124 Occ=0.000000D+00 E= 2.823421D-01

MO Center= -2.2D-02, -6.2D-01, 2.5D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------123
1.191413 14 C s
281
0.865729 46 H s
60
-0.694808 7 C s
277
-0.676513 44 H s
132
-0.671002 15 C s
253
-0.628518 32 H s
275
-0.619734 43 H s
105
-0.590066 12 C s
257
-0.561135 34 H s
283
-0.563419 47 H s
Vector 125 Occ=0.000000D+00 E= 2.831348D-01
MO Center= 2.2D-01, 1.9D+00, 2.3D-01, r^2= 2.2D+01
----- ------------ ------------------- ------------ --------------283
0.860901 47 H s
289
-0.723538 50 H s
96
0.670741 11 C s
291
0.646716 51 H s
123
0.639348 14 C s
231
-0.626582 26 N s
287
-0.604324 49 H s
285
0.584761 48 H s
134
-0.575661 15 C py
99
0.555492 11 C pz
Vector 126 Occ=0.000000D+00 E= 2.946059D-01
MO Center= -1.2D+00, -1.6D+00, 7.2D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------263
0.973087 37 H s
132
-0.700801 15 C s
87
-0.626865 10 C s
150
0.625048 17 O s
15
-0.576742 2 C s
249
0.572637 30 H s
245
-0.553320 28 H s
281
-0.521962 46 H s
43
0.516148 5 C px
51
0.512650 6 C s
Vector 127 Occ=0.000000D+00 E= 2.978232D-01
MO Center= 1.5D-02, 2.9D-01, -2.1D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------69
0.948030 8 C s
61
-0.816084 7 C px
87
-0.698430 10 C s
291
0.577083 51 H s
195
0.553422 22 O s
275
-0.535644 43 H s
105
-0.525194 12 C s
54
0.520845 6 C pz
249
0.516422 30 H s
72
0.499495 8 C pz
Vector 128 Occ=0.000000D+00 E= 3.003683D-01
MO Center= 3.2D-01, -2.8D-01, -1.2D+00, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------271
1.024525 41 H s
273
-0.865138 42 H s
123
-0.856741 14 C s
135
0.777817 15 C pz
51
0.740454 6 C s
70
0.740068 8 C px
269
-0.645744 40 H s
257
0.579668 34 H s
275
-0.505552 43 H s
249
-0.493987 30 H s
Vector 129 Occ=0.000000D+00 E= 3.139053D-01
MO Center= 2.5D-02, -1.8D+00, -2.4D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------253
-0.897716 32 H s
24
0.888922 3 C s
123
0.850399 14 C s
33
-0.761512 4 C s
293
0.728828 52 H s
51
0.702953 6 C s
255
-0.625074 33 H s
295
-0.557383 53 H s
277
0.546543 44 H s
63
0.503730
7 C pz
Vector 130 Occ=0.000000D+00 E= 3.201954D-01

MO Center= 1.2D+00, -2.4D+00, -5.2D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------257
1.388066 34 H s
124
-0.914593 14 C px
253
-0.697050 32 H s
293
-0.689206 52 H s
295
0.537596 53 H s
125
-0.523311 14 C py
132
0.518496 15 C s
33
0.514988 4 C s
15
-0.473985 2 C s
87
0.475679 10 C s
Vector 131 Occ=0.000000D+00 E= 3.235762D-01
MO Center= -5.7D-01, -9.3D-01, -8.6D-02, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------87
-0.891095 10 C s
51
0.832418 6 C s
33
0.708951 4 C s
249
-0.693210 30 H s
78
0.674795 9 C s
222
0.622677 25 C s
60
-0.617865 7 C s
293
-0.612216 52 H s
81
0.600366 9 C pz
123
-0.600649 14 C s
Vector 132 Occ=0.000000D+00 E= 3.306384D-01
MO Center= -8.7D-01, -1.0D+00, -4.2D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------78
1.146141 9 C s
105
-1.137558 12 C s
247
1.097107 29 H s
132
0.932150 15 C s
60
-0.739040 7 C s
51
0.683706 6 C s
69
-0.642223 8 C s
107
0.609172 12 C py
90
0.603131 10 C pz
159
-0.537428 18 O s
Vector 133 Occ=0.000000D+00 E= 3.405218D-01
MO Center= -2.0D-01, -3.4D-01, 2.8D-01, r^2= 2.2D+01
----- ------------ ------------------- ------------ --------------222
1.596239 25 C s
259
0.875432 35 H s
123
0.859001 14 C s
78
0.733011 9 C s
96
-0.698434 11 C s
60
-0.642527 7 C s
114
-0.624428 13 C s
89
-0.603971 10 C py
98
0.605731 11 C py
293
-0.597535 52 H s
Vector 134 Occ=0.000000D+00 E= 3.466428D-01
MO Center= 3.5D-03, 2.2D-01, -3.9D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------62
1.062438 7 C py
89
1.049206 10 C py
54
1.003074 6 C pz
78
-0.792137 9 C s
222
-0.735689 25 C s
123
0.691959 14 C s
71
0.669414 8 C py
159
-0.654088 18 O s
61
-0.619718 7 C px
69
0.620690 8 C s
Vector 135 Occ=0.000000D+00 E= 3.510365D-01
MO Center= -3.8D-01, -6.2D-01, 4.0D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------222
1.206155 25 C s
295
1.080757 53 H s
90
0.860349 10 C pz
247
-0.849965 29 H s
78
0.726662 9 C s
27
-0.674586 3 C pz
81
0.673727 9 C pz
105
0.626231 12 C s
255
-0.602538 33 H s
231
-0.580833 26 N s
Vector 136 Occ=0.000000D+00 E= 3.532254D-01

MO Center= 8.3D-01, 3.5D-01, 2.2D-02, r^2= 2.8D+01
----- ------------ ------------------- ------------ --------------222
1.660230 25 C s
96
-1.185763 11 C s
255
1.167230 33 H s
98
0.950783 11 C py
223
0.750193 25 C px
253
-0.730308 32 H s
78
-0.656460 9 C s
87
0.619640 10 C s
99
0.615727 11 C pz
69
0.609302 8 C s
Vector 137 Occ=0.000000D+00 E= 3.561420D-01
MO Center= 5.9D-01, 6.3D-01, -2.0D-01, r^2= 2.6D+01
----- ------------ ------------------- ------------ --------------222
1.708285 25 C s
78
-1.156328 9 C s
96
-0.979656 11 C s
255
-0.957578 33 H s
253
0.846109 32 H s
90
-0.800278 10 C pz
98
0.795064 11 C py
99
0.590900 11 C pz
97
0.580769 11 C px
126
-0.557472 14 C pz
Vector 138 Occ=0.000000D+00 E= 3.662591D-01
MO Center= 1.6D-01, -1.1D+00, -1.7D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------24
0.946309 3 C s
295
-0.721914 53 H s
81
-0.679254 9 C pz
105
0.665572 12 C s
126
-0.668295 14 C pz
253
0.649902 32 H s
134
0.612493 15 C py
72
0.602691 8 C pz
61
0.595460 7 C px
90
-0.583765 10 C pz
Vector 139 Occ=0.000000D+00 E= 3.729697D-01
MO Center= -2.3D-01, -1.7D+00, -4.2D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------132
1.041392 15 C s
249
1.021877 30 H s
72
0.931524 8 C pz
105
-0.816928 12 C s
259
-0.793158 35 H s
240
0.716046 27 N s
33
0.615995 4 C s
134
0.609425 15 C py
257
0.601376 34 H s
69
-0.570147 8 C s
Vector 140 Occ=0.000000D+00 E= 3.793332D-01
MO Center= -3.2D-01, -1.2D+00, 7.7D-02, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------277
0.793843 44 H s
263
-0.789532 37 H s
15
0.750726 2 C s
293
-0.671233 52 H s
249
0.656534 30 H s
267
-0.657273 39 H s
33
0.573785 4 C s
132
0.565225 15 C s
240
-0.551849 27 N s
89
-0.510523 10 C py
Vector 141 Occ=0.000000D+00 E= 3.875544D-01
MO Center= -4.5D-01, -4.1D-01, -4.6D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------132
-1.752170 15 C s
69
1.695658 8 C s
71
-1.068621 8 C py
60
-1.027017 7 C s
135
-0.985579 15 C pz
53
0.959382 6 C py
54
0.735869 6 C pz
222
-0.698118 25 C s
133
-0.633423 15 C px
24
-0.623699
3 C s
Vector 142 Occ=0.000000D+00 E= 3.906103D-01

MO Center= 1.3D-01, -5.2D-01, 4.4D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------90
0.984919 10 C pz
295
-0.906425 53 H s
263
0.889080 37 H s
15
-0.799108 2 C s
78
0.753632 9 C s
24
0.687577 3 C s
53
-0.637561 6 C py
63
-0.588856 7 C pz
43
-0.568106 5 C px
81
0.562765 9 C pz
Vector 143 Occ=0.000000D+00 E= 4.008599D-01
MO Center= 3.1D-01, 2.2D+00, -7.7D-02, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------69
1.443509 8 C s
223
-1.312918 25 C px
168
-1.292376 19 O s
225
-0.950158 25 C pz
96
0.911317 11 C s
61
0.838627 7 C px
267
0.790917 39 H s
89
-0.710615 10 C py
273
-0.712169 42 H s
231
0.691410 26 N s
Vector 144 Occ=0.000000D+00 E= 4.044451D-01
MO Center= -1.3D+00, -1.7D+00, -3.6D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------132
1.035702 15 C s
71
0.996500 8 C py
245
-0.997152 28 H s
53
-0.903873 6 C py
107
0.887271 12 C py
51
-0.748175 6 C s
293
0.744695 52 H s
135
0.727959 15 C pz
247
0.721328 29 H s
69
-0.698096 8 C s
Vector 145 Occ=0.000000D+00 E= 4.161767D-01
MO Center= -1.2D+00, -1.7D+00, 3.7D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------6
1.150281 1 C s
105
-1.118612 12 C s
245
-1.095601 28 H s
90
0.872552 10 C pz
62
-0.846527 7 C py
87
0.832424 10 C s
247
0.785498 29 H s
26
-0.753438 3 C py
60
-0.721471 7 C s
231
-0.685535 26 N s
Vector 146 Occ=0.000000D+00 E= 4.258376D-01
MO Center= 1.2D-01, -1.9D+00, -2.0D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------114
1.794119 13 C s
15
1.105517 2 C s
54
-0.926305 6 C pz
25
0.854762 3 C px
126
-0.843281 14 C pz
123
-0.821236 14 C s
125
-0.742333 14 C py
240
-0.745875 27 N s
6
-0.702980 1 C s
69
-0.672891 8 C s
Vector 147 Occ=0.000000D+00 E= 4.318606D-01
MO Center= -8.6D-01, 2.7D-01, -1.7D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------60
1.564902 7 C s
87
-1.228451 10 C s
80
-1.141458 9 C py
89
1.144080 10 C py
78
1.089423 9 C s
62
0.991333 7 C py
245
-0.979276 28 H s
159
-0.916034 18 O s
105
-0.740515 12 C s
63
-0.693301
7 C pz
Vector 148 Occ=0.000000D+00 E= 4.358261D-01

MO Center= -5.1D-01, -1.2D+00, -3.7D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------60
1.329058 7 C s
114
1.231273 13 C s
78
1.015363 9 C s
89
0.999188 10 C py
51
-0.819892 6 C s
80
-0.822743 9 C py
15
-0.800198 2 C s
123
-0.775970 14 C s
106
-0.676205 12 C px
63
-0.671926 7 C pz
Vector 149 Occ=0.000000D+00 E= 4.522185D-01
MO Center= 1.4D-01, -2.6D+00, 6.8D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------114
1.431238 13 C s
51
1.013819 6 C s
123
-1.003280 14 C s
245
-0.869710 28 H s
125
-0.778247 14 C py
17
0.748475 2 C py
60
-0.748015 7 C s
126
-0.713928 14 C pz
117
-0.698653 13 C pz
6
0.661078 1 C s
Vector 150 Occ=0.000000D+00 E= 4.610197D-01
MO Center= -4.4D-01, -1.5D+00, 4.8D-01, r^2= 9.9D+00
----- ------------ ------------------- ------------ --------------24
2.341143 3 C s
51
-1.549929 6 C s
42
-1.183419 5 C s
44
0.937745 5 C py
52
-0.854594 6 C px
16
-0.819197 2 C px
72
0.793545 8 C pz
25
-0.781035 3 C px
90
0.764970 10 C pz
114
-0.765777 13 C s
Vector 151 Occ=0.000000D+00 E= 4.649493D-01
MO Center= -5.9D-02, -8.6D-01, -3.4D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------54
1.335166 6 C pz
72
1.093903 8 C pz
269
0.999252 40 H s
133
0.958653 15 C px
70
-0.875441 8 C px
114
0.777201 13 C s
123
-0.677420 14 C s
249
-0.676981 30 H s
273
0.664721 42 H s
25
-0.657115 3 C px
Vector 152 Occ=0.000000D+00 E= 4.866997D-01
MO Center= -8.0D-01, -1.8D+00, 5.6D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------26
1.430869 3 C py
51
-1.359658 6 C s
36
1.101290 4 C pz
108
1.094905 12 C pz
16
1.065704 2 C px
42
-1.034991 5 C s
15
0.977118 2 C s
105
0.906537 12 C s
34
0.879067 4 C px
44
0.791800 5 C py
Vector 153 Occ=0.000000D+00 E= 4.876178D-01
MO Center= -1.9D-01, 2.5D+00, 4.3D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------87
2.629399 10 C s
223
-1.556560 25 C px
168
-1.465289 19 O s
231
-1.377928 26 N s
42
1.361867 5 C s
81
-1.153579 9 C pz
96
1.054514 11 C s
88
1.009344 10 C px
225
-0.990150 25 C pz
89
0.936258 10 C py
Vector 154 Occ=0.000000D+00 E= 5.205660D-01

MO Center= -7.5D-01, -4.7D-01, 2.7D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------33
1.513996 4 C s
224
-1.217461 25 C py
105
-1.204555 12 C s
36
-1.173757 4 C pz
42
-1.073995 5 C s
15
1.068590 2 C s
231
-1.030213 26 N s
27
-0.952540 3 C pz
108
-0.829027 12 C pz
87
0.782699 10 C s
-----------------------------------------------------------write
read
awrite
aread
wait
-------------------calls:
6533
14
0
91448
91448
data(b): 3.43e+09 7.34e+06 0.00e+00 4.79e+10
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 = 0.03224756 y =
0.05411603 z = -0.01092474

-----------------16740.217122992999
-622.891234665442
20.891293456346
-622.891234665442
6115.061141125455
-108.382960902785
20.891293456346
-108.382960902785
18046.160594046480

-------------------------------------Atom
----------1 C
6
2 C
6
3 C
6
4 C
6
5 C
6
6 C
6
7 C
6
8 C
6
9 C
6
10 C
6
11 C
6
12 C
6
13 C
6
14 C
6
15 C
6
16 O
8
17 O
8
18 O
8
19 O
8
20 O
8
Charge
-----6.46
5.80
6.05
6.00
5.46
5.94
5.85
5.92
5.49
6.13
6.54
5.92
5.25
6.52
5.97
8.82
8.73
8.63
8.64
8.72
Shell Charges
------------------------------------------------------2.00 0.61 2.09 0.59 1.17
2.00 0.65 1.93 0.60 0.61
2.00 0.64 2.05 0.67 0.69
2.00 0.67 1.95 0.62 0.76
2.00 0.69 1.92 0.48 0.38
2.00 0.66 2.06 0.62 0.61
2.00 0.65 2.01 0.62 0.57
2.00 0.69 1.95 0.67 0.61
2.00 0.77 1.86 0.40 0.46
2.00 0.65 2.09 0.66 0.73
2.00 0.65 2.13 0.73 1.02
2.00 0.67 2.02 0.58 0.65
2.00 0.75 1.94 0.23 0.33
2.00 0.65 2.12 0.72 1.02
2.00 0.67 2.04 0.62 0.64
2.00 0.87 2.91 1.09 1.96
2.00 0.88 2.85 1.10 1.90
2.00 0.89 2.91 1.04 1.79
2.00 0.90 2.83 1.09 1.82
2.00 0.89 2.86 1.09 1.88
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
O
O
O
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
8
8
8
8
6
7
7
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
8.75
8.75
8.73
8.77
5.23
7.90
7.84
0.86
0.83
0.84
0.63
0.81
0.80
0.80
0.59
0.64
0.90
0.68
0.50
0.75
0.79
0.70
0.77
0.83
0.50
0.76
0.53
0.77
0.77
0.80
0.69
0.89
0.81
2.00
2.00
2.00
2.00
2.00
2.00
2.00
0.52
0.55
0.55
0.43
0.53
0.53
0.53
0.47
0.43
0.56
0.53
0.46
0.54
0.55
0.53
0.54
0.56
0.40
0.55
0.47
0.52
0.52
0.53
0.51
0.55
0.54
0.90
0.89
0.90
0.89
0.75
0.74
0.74
0.34
0.28
0.28
0.20
0.28
0.27
0.27
0.12
0.21
0.35
0.16
0.05
0.21
0.24
0.17
0.23
0.27
0.11
0.21
0.06
0.25
0.24
0.27
0.17
0.34
0.27
2.79
2.86
2.79
2.83
1.90
2.55
2.57
1.08
1.08
1.08
1.10
0.24
0.94
0.89
1.98
1.93
1.96
1.95
0.33
1.68
1.64

-----------------------------------------------L
0
x y z
- - 0 0 0
total
-----0.000000
open
---0.000000
nuclear
------208.000000
1
1
1
1 0 0
0 1 0
0 0 1
1.734773
7.004567
-0.191273
0.000000
0.000000
0.000000
6.400171
7.655957
-0.700749
2
2
2
2
2
2
2
1
1
0
0
0
-152.988214
-1.647396
-2.060628
-118.090223
12.958525
-119.911912
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
2019.585598
351.886916
-19.363446
7777.554711
120.324991
1342.433947
0
1
0
2
1
0
0
0
1
0
1
2
6533 records with

-----------------------
0 large values
wavefunction
RHF

atom
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
O
O
O
O
O
O
O
O
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
x
-3.231061
-1.218261
0.566833
-4.447112
-1.174180
-0.337503
0.376318
1.058993
0.229978
-0.256553
1.244022
-5.817366
4.202374
5.115560
0.758814
0.564911
-2.714801
0.579676
-2.115228
5.438385
-7.708740
3.173408
0.141068
3.037170
-0.077352
1.039936
1.966470
-4.060656
-6.809394
-4.539841
-6.642398
5.277916
3.929376
6.987823
0.694140
2.046396
-1.666633
0.090330
3.128241
-0.907836
0.805096
3.046005
-2.338857
-2.237143
3.113104
-0.777628
2.664562
1.694705
-0.013430
2.990829
-2.290177
-5.837211
coordinates
y
z
-6.895468 1.892219
-6.284673 3.767933
-4.376245 2.409242
-4.897399 0.518952
-2.399914 1.422941
1.786079 -0.361761
3.800481 1.554094
1.799469 -2.784977
6.424958 -2.397614
6.403416 0.366308
12.682078 3.078867
-5.572482 -1.863489
-5.275796 -0.486978
-7.029348 -2.501107
-0.147804 -4.842205
-0.507071 0.479610
-3.009269 -0.689987
4.463775 -3.660910
10.918324 0.463667
-3.423618 0.256432
-3.641399 -2.482447
-1.278062 -4.307293
-8.573780 4.600269
3.813633 2.024653
10.687743 1.643711
8.361587 1.601323
-5.624692 0.459190
-8.761874 1.945290
-7.301333 -1.501522
-5.917482 -3.383132
-2.133654 -1.459537
-8.956042 -1.830515
-6.945953 -4.164435
-6.406172 -3.039664
-6.959909 -0.114316
-7.749694 4.959262
-5.276229 5.534209
8.106616 -3.550688
-1.363899 -2.379317
-1.282804 -4.848528
0.700558 -6.677817
1.796173 -2.410909
1.996276 -0.713064
-1.686314 2.989078
1.739972 1.950289
3.575084 3.184971
7.744353 2.434727
14.205693 1.790801
13.329271 4.558953
12.124602 3.986207
6.659978 0.497039
-3.634466 1.460921
x
-0.019757
0.000927
-0.017457
0.043564
-0.034243
0.014296
0.005405
0.014700
0.005738
0.013754
-0.000710
0.042604
-0.015134
-0.015355
-0.014553
0.012013
-0.036633
-0.004845
-0.027743
-0.023768
-0.084280
0.017031
-0.090104
0.024241
0.011246
-0.016490
0.081928
-0.000338
0.009207
-0.006089
0.070086
0.005507
0.002790
0.001784
-0.020353
0.084437
0.010316
-0.002403
-0.026208
-0.001031
-0.007644
-0.000168
0.004930
0.011058
-0.038186
-0.001540
0.014494
0.004399
-0.000123
0.002492
0.001073
-0.009184
gradient
y
0.025560
0.004276
0.005134
0.003585
-0.023190
0.006650
-0.051409
-0.065468
0.005352
0.033650
-0.013510
0.050321
-0.017679
-0.000681
-0.023977
0.014191
-0.016734
-0.025803
-0.010236
-0.011548
-0.066935
0.042498
-0.068300
0.115860
0.019616
0.000107
0.050613
-0.008696
0.005701
-0.006055
0.047593
0.000024
0.001586
0.000485
0.001968
0.055749
0.003722
-0.001111
0.028721
0.013218
-0.007185
-0.019391
0.016166
-0.011683
-0.076747
0.004202
-0.022185
-0.004660
-0.006750
0.007611
-0.005452
-0.002172
z
-0.005071
0.000025
-0.015843
0.033285
0.038885
0.007685
0.040215
-0.011295
0.017582
-0.001315
-0.005643
-0.002964
-0.003223
0.002609
0.005278
-0.037149
-0.063650
0.032508
-0.016504
0.002532
-0.058079
-0.036893
-0.005258
0.005967
0.011084
-0.009112
-0.001921
0.000662
0.005195
0.006169
0.060530
-0.000039
-0.002909
0.000672
0.010736
0.009386
-0.001619
-0.009849
0.055678
-0.017157
0.004381
0.000324
-0.004118
-0.001367
-0.015838
-0.016106
0.002907
-0.003974
0.003486
0.004168
-0.000956
-0.013663
53 H
1.880185 -3.435896
3.688590
0.004319
0.003399 -0.000435
---------------------------------------| Time | 1-e(secs) | 2-e(secs) |

---------------------------------------| CPU |
0.39 |
89.23 |
---------------------------------------| WALL |
0.39 |
89.09 |
---------------------------------------Step
Energy
Delta E Gmax
Grms
Xrms
Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- -------@
2 -1402.63982902 -1.7D-01 0.09977 0.01519 0.33701 1.12845 4325.8
Z-matrix (autoz)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
Type
Name
I
J
K
L
M
Value
Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ---------Stretch
1
2
1.49137 -0.00093
Stretch
1
4
1.43532 -0.01224
Stretch
1
28
1.08120
0.00810
Stretch
2
3
1.55858 -0.01190
Stretch
2
23
1.47607
0.00877
Stretch
2
37
1.10213 -0.00179
Stretch
3
5
1.48828 -0.02565
Stretch
3
27
1.43174 -0.00853
Stretch
3
53
1.09040
0.00403
Stretch
4
12
1.49761 -0.03171
Stretch
4
17
1.49931 -0.03677
Stretch
4
52
1.11186 -0.00135
Stretch
5
16
1.44894 -0.01720
Stretch
5
17
1.42085
0.01705
Stretch
5
44
1.07044 -0.01099
Stretch
6
7
1.51883 -0.00403
Stretch
6
8
1.48003 -0.02956
Stretch
6
16
1.37798 -0.04645
Stretch
6
43
1.08100 -0.00246
Stretch
7
10
1.55065 -0.00607
Stretch
7
24
1.42993 -0.01526
Stretch
7
46
1.06392 -0.01265
Stretch
8
15
1.50738 -0.04115
Stretch
8
18
1.50565 -0.02306
Stretch
8
42
1.06995 -0.00007
Stretch
9
10
1.48514 -0.01623
Stretch
9
18
1.24828
0.00262
Stretch
9
38
1.08152
0.00481
Stretch
10
26
1.40412 -0.03454
Stretch
10
51
1.08688 -0.00180
Stretch
11
25
1.47631 -0.01051
Stretch
11
48
1.08238
0.00000
Stretch
11
49
1.08329
0.00046
Stretch
11
50
1.08260
0.00190
Stretch
12
21
1.46740 -0.00434
Stretch
12
29
1.07203 -0.00845
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
12
13
13
13
14
14
14
15
15
15
19
21
22
23
24
25
26
27
1
1
1
1
1
1
2
2
2
2
2
2
3
3
3
3
3
3
3
4
4
4
4
4
5
5
5
6
6
6
6
6
6
7
7
7
7
7
7
7
8
8
30
14
20
27
32
33
34
22
40
41
25
31
39
36
45
26
47
35
2
2
2
4
4
4
1
1
3
3
3
23
2
2
5
5
5
27
27
1
12
12
12
17
3
3
16
7
7
7
8
8
8
6
6
6
10
10
10
24
6
6
3
23
37
12
17
52
4
28
5
27
53
36
23
37
16
17
44
13
35
28
21
29
30
5
27
53
6
10
24
46
15
18
42
8
16
43
9
26
51
45
16
43
1.06632
1.49351
1.24226
1.29797
1.08297
1.08199
1.08239
1.43892
1.06705
1.07037
1.25211
1.11714
1.02153
1.11483
1.09877
1.36576
1.01995
1.02208
105.44218
111.64073
121.03848
117.87664
115.64717
120.82527
119.83570
118.07818
103.99963
110.30596
113.30282
99.82107
111.96523
102.00280
102.32303
118.14408
107.55816
133.15364
101.08256
120.26727
110.61149
106.87282
111.63793
99.57175
113.06205
106.95450
119.99897
107.40649
111.38031
108.66516
124.73874
100.78348
109.29253
116.79463
108.43303
106.63259
111.62773
111.18276
107.39760
91.42760
96.38009
109.85804
-0.00748
-0.00282
-0.02082
-0.04409
0.00040
0.00081
0.00160
-0.03406
-0.00653
-0.00716
0.03113
0.09872
0.05494
0.09977
0.07582
-0.00275
0.02058
0.00886
-0.00686
0.00429
0.00305
0.01188
0.01474
-0.00269
-0.00030
-0.00181
-0.00647
0.00740
-0.00035
-0.02129
0.00447
-0.00315
-0.01735
0.01060
-0.00146
0.01793
-0.01984
0.00234
-0.00960
-0.00259
0.00390
-0.01859
-0.00231
0.00355
-0.00140
-0.00665
0.00049
0.00234
0.01193
-0.01084
-0.00164
0.01738
0.00784
-0.00910
-0.00715
0.00077
0.00095
-0.04685
-0.02396
0.00117
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Torsion
Torsion
Torsion
Torsion
Torsion
8
8
8
8
9
9
10
10
10
10
10
10
11
11
12
12
12
13
13
13
13
14
14
15
15
15
16
16
16
17
17
18
18
19
20
21
21
22
22
23
24
25
25
25
25
26
27
29
32
32
33
40
48
48
49
1
1
1
1
1
15
15
15
18
10
10
7
7
9
9
26
26
25
25
4
4
21
14
14
14
27
13
13
8
8
22
5
5
6
4
5
8
9
25
13
12
12
15
15
2
7
11
11
11
26
10
3
12
14
14
14
15
11
11
11
2
2
2
2
4
22
40
41
9
26
51
24
46
18
38
25
47
19
26
17
52
31
32
33
34
35
20
27
18
42
39
17
44
43
52
44
42
38
26
27
29
30
40
41
37
46
48
49
50
47
51
53
30
33
34
34
41
49
50
50
3
3
3
23
12
5
27
53
36
21
92.78000
118.30401
111.48609
129.68910
111.59317
103.49567
106.19675
107.72401
123.14340
123.37365
117.46842
112.13418
126.50010
116.59662
95.49709
101.56366
92.56113
112.13333
111.56123
107.14382
125.75227
123.08231
118.80655
113.58064
103.65408
101.19662
104.49000
110.89296
119.05824
101.25887
112.81842
102.94613
113.08326
116.90327
118.03594
107.46831
112.53976
120.04001
109.42315
104.43082
115.11691
108.23463
107.87859
115.96181
130.27234
111.22165
109.16854
107.40307
110.54768
107.48707
107.72234
104.60466
110.80290
107.10607
106.85575
51.07462
-70.44081
166.83583
148.53320
158.01453
-0.07760
0.02046
0.01808
0.01439
0.00552
-0.00041
0.00000
0.00102
-0.00496
0.00678
-0.00991
-0.00359
0.00975
-0.00326
-0.02740
-0.00568
-0.03644
0.00154
0.00186
-0.00192
0.00190
0.00672
0.00683
0.00490
-0.00991
-0.03637
-0.00029
0.00691
0.00840
0.00215
0.00035
0.00535
-0.00224
-0.00649
-0.01359
0.00318
0.00609
0.03442
0.01994
-0.00182
0.00203
-0.00314
-0.00309
0.00710
0.01349
0.00005
-0.00215
-0.00117
0.00048
-0.00143
-0.00085
-0.01433
0.00423
-0.00236
-0.00245
-0.00354
-0.00085
-0.00335
-0.00373
-0.00471
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
1
1
1
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
4
4
4
4
4
5
5
5
5
5
5
5
5
5
6
6
6
6
6
6
6
6
6
6
7
7
7
7
7
7
7
8
8
8
8
8
8
9
9
9
9
9
4
4
4
1
1
1
3
3
3
3
3
2
2
2
5
5
27
27
1
1
12
17
17
3
3
3
3
16
16
16
17
17
7
7
7
7
8
8
8
8
16
16
6
6
6
10
10
10
10
6
6
6
15
18
18
10
10
10
10
18
12
12
17
4
4
4
5
5
5
27
27
1
1
23
16
17
13
13
2
2
21
5
5
2
2
27
27
6
6
6
4
4
10
10
10
24
15
15
15
18
5
5
8
8
8
9
9
26
26
7
7
7
22
9
9
7
7
26
26
8
29
30
5
12
17
52
16
17
44
13
35
4
28
36
6
4
14
20
23
37
31
16
44
23
37
13
35
7
8
43
12
52
9
26
51
45
22
40
41
9
17
44
15
18
42
18
38
25
47
10
24
46
39
10
38
24
46
25
47
15
41.32162
-75.84374
-50.91339
161.03026
49.05654
-73.53949
172.66697
-73.29677
55.79528
-148.80437
32.41968
-46.87080
148.43841
30.57056
-173.10316
68.55614
178.00082
-5.05418
-168.67895
67.83971
26.25937
-178.59895
-58.04521
172.67262
-76.19821
95.22610
-83.54984
108.08755
-130.88810
-13.94167
-175.47373
81.55321
-35.83315
-161.15875
76.95437
-38.86524
-107.24395
19.29736
140.61347
30.17110
63.17698
-58.65246
175.42576
-55.69861
52.25831
14.08262
-173.68017
-150.59995
25.75362
63.31831
-52.57295
179.59184
44.58363
-11.96450
175.07860
83.43551
-152.72489
84.05514
-99.59128
165.90154
-0.00194
-0.00110
-0.00063
-0.00517
0.01178
-0.00388
-0.00123
-0.00838
-0.00033
-0.00312
-0.00225
0.00611
0.00481
-0.00089
0.00133
0.01045
0.00128
0.00070
0.00258
-0.00164
0.00083
-0.00594
0.00246
-0.00015
-0.00214
0.00156
0.00243
-0.00456
0.00630
-0.00514
-0.00365
0.00809
0.00466
0.00223
0.00109
-0.00219
-0.00152
-0.00475
0.00730
-0.00535
-0.00250
-0.00648
-0.00571
-0.00029
0.00045
0.00321
-0.00098
-0.00169
-0.00131
0.00716
0.01079
0.00602
-0.00873
-0.00005
0.00308
0.00186
0.00485
0.00296
0.00334
0.00489
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
9
10
10
10
10
10
11
12
13
14
15
15
16
16
16
16
16
16
17
17
17
17
17
17
18
18
18
18
18
18
19
19
19
19
20
20
20
20
21
22
23
23
23
24
24
24
25
26
26
26
26
26
27
27
27
27
27
28
28
29
18
7
7
7
26
26
25
4
27
13
8
8
5
5
6
6
6
6
4
4
4
4
5
5
8
8
8
8
9
9
25
25
25
25
13
13
13
13
12
15
2
2
2
7
7
7
26
10
10
25
25
25
3
3
13
13
13
1
1
12
8
6
6
24
25
25
26
1
3
27
6
6
3
3
7
7
8
8
1
12
12
12
3
3
6
15
15
15
10
10
11
11
11
26
14
14
14
27
4
8
1
3
3
6
10
10
10
7
9
11
11
11
2
5
14
14
14
2
4
4
42
16
43
45
11
19
47
28
53
35
16
43
27
53
24
46
18
42
28
21
29
30
27
53
43
22
40
41
26
51
48
49
50
47
32
33
34
35
52
42
28
27
53
43
26
51
51
46
38
48
49
50
37
44
32
33
34
37
52
52
-82.71407
170.74850
-59.91396
-155.49686
176.51970
-3.51501
0.94810
-34.61741
-23.69118
-3.47939
61.03817
-63.01818
-67.67171
52.51903
54.85724
-72.97796
-170.08620
-62.12928
-146.59113
-79.10994
164.19715
47.03180
46.36455
166.55530
65.85745
129.31364
-104.14506
17.17105
139.18045
-101.12727
-59.89032
60.05546
179.78716
-179.08661
120.30154
-115.07803
2.59469
173.46561
23.59317
18.36142
26.63027
51.15719
-71.56617
-175.80521
-41.89009
-163.77697
-30.96477
81.94950
-48.58234
120.07117
-119.98305
-0.25134
162.28636
175.45660
-62.91685
61.70358
179.37630
-96.85108
90.81284
-93.09974
-0.00165
-0.00852
0.00094
0.00549
0.00039
0.00093
0.00092
-0.00450
0.00002
0.00009
-0.00653
-0.00420
0.00241
0.00073
-0.00488
-0.00965
-0.00111
-0.00036
0.01245
-0.00026
0.00251
0.00335
-0.00474
-0.00642
0.00123
-0.00178
-0.00501
0.00704
0.00297
0.00556
-0.00106
0.00048
-0.00036
0.00146
-0.00121
0.00203
0.00086
-0.00049
-0.00520
-0.00459
0.00128
0.00254
0.00004
0.00458
-0.00058
-0.00172
0.00005
0.00242
-0.00121
-0.00046
0.00107
0.00023
0.00055
0.00331
-0.00247
0.00077
-0.00040
-0.00294
-0.00320
-0.00244
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Restricting
Restricting
Restricting
Restricting
Restricting
29
30
30
35
36
37
38
39
39
40
41
42
43
44
45
46
47
12
12
12
27
23
2
9
22
22
15
15
8
6
5
24
7
26
21
4
21
3
2
3
10
15
15
8
8
6
7
3
7
10
10
31
52
31
53
37
53
51
40
41
42
42
43
46
53
46
51
51
142.58337
149.73490
-99.37656
157.53287
-79.02194
39.56300
71.10993
-80.61745
158.53483
144.90272
-93.78117
173.81437
56.35958
-64.35265
85.40616
-39.93737
145.38880
large step in mode

1 eval= 2.4D-02 step= 6.8D-01
large step in mode
2 eval= 3.0D-02 step=-4.1D-01
large step in mode 99 eval= 8.7D-02 step= 2.0D+00
large step in mode 100 eval= 1.0D-01 step=-1.3D+00
overall step due to large component. alpha= 0.99
NWChem SCF Module
-----------------
ao basis
functions
atoms
closed shells
open shells
charge
wavefunction
input vectors
output vectors
use symmetry
symmetry adapt
=
=
=
=
=
=
=
=
=
=
=
-0.00559
-0.00160
-0.00148
0.00089
0.00184
-0.00195
0.00137
0.00726
-0.01661
-0.00782
0.00423
0.00197
-0.00020
0.00163
0.00301
0.00127
0.00043
new= 3.0D-01
new=-3.0D-01
new= 3.0D-01
new=-3.0D-01
"ao basis"
295
53
104
0
0.00
RHF
./NoName.movecs
./NoName.movecs
F
F

-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C
6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
H
6-31G
2
2 2s
4327.5s
4327.7s

:
1.000E-04
30
1.000E-07
---------------------------------------------Integral file
= ./NoName.aoints.0
= 65536
=
0
=
16
64

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1402.6838147894 7.69D-01 4.82D-02 1217.3
2
-1402.7394926454 6.07D-02 3.93D-03 1230.5
3
-1402.7401012935 3.06D-03 4.86D-04 1247.3
4
-1402.7401034261 6.33D-06 6.07D-07 1280.3
Final RHF results
-----------------Total SCF
One-electron
Two-electron
Nuclear repulsion
energy
energy
energy
energy
= -1402.740103426087
= -7565.184358574505
= 3325.930190052659
= 2836.514065095758
Time for solution =

Final eigenvalues
----------------1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
1
-20.7608
-20.6386
-20.6172
-20.6012
-20.5847
-20.5549
-20.5225
-20.5142
-20.5022
-15.6643
-15.5545
-11.5033
-11.4405
-11.3943
-11.3857
141.8s
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
-11.3785
-11.3696
-11.3540
-11.3533
-11.3341
-11.2889
-11.2579
-11.2564
-11.2522
-11.2356
-11.2206
-11.0893
-1.6081
-1.4789
-1.4623
-1.4284
-1.3685
-1.3605
-1.3541
-1.3208
-1.3190
-1.3158
-1.2095
-1.1607
-1.1590
-1.0762
-1.0486
-1.0173
-1.0040
-0.9925
-0.9650
-0.9481
-0.8957
-0.8850
-0.8593
-0.8530
-0.8416
-0.8085
-0.7967
-0.7909
-0.7730
-0.7590
-0.7443
-0.7325
-0.7296
-0.7164
-0.6956
-0.6909
-0.6865
-0.6752
-0.6689
-0.6526
-0.6496
-0.6479
-0.6333
-0.6252
-0.6216
-0.6131
-0.6057
-0.6037
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
-0.6002
-0.5955
-0.5886
-0.5757
-0.5709
-0.5651
-0.5576
-0.5534
-0.5480
-0.5342
-0.5335
-0.5240
-0.5129
-0.5121
-0.4990
-0.4953
-0.4866
-0.4760
-0.4746
-0.4736
-0.4681
-0.4459
-0.4340
-0.4169
-0.4049
-0.4032
-0.3947
-0.3549
-0.1801
-0.0138
0.1195
0.1477
0.1594
0.1819
0.1895
0.1926
0.2080
0.2173
0.2242
-------------------------------------
Vector
Bfn.
----168
218
Vector
Bfn.
----141
213
136
Vector
29 Occ=2.000000D+00 E=-1.478911D+00
MO Center= -5.8D-01, 5.5D+00, 5.7D-01, r^2= 1.3D+00
------------ ------------------- ------------ --------------0.405751 19 O s
164
0.370530 19 O s
0.254654 25 C s
163
-0.172169 19 O s
30 Occ=2.000000D+00 E=-1.462339D+00
MO Center= 2.8D-01, 3.6D-01, 3.3D-01, r^2= 3.1D+00
------------ ------------------- ------------ --------------0.389763 16 O s
137
0.322963 16 O s
0.231203 24 O s
209
0.200089 24 O s
-0.153267 16 O s
31 Occ=2.000000D+00 E=-1.428388D+00
MO Center= 8.7D-01, 1.3D+00, 6.8D-01, r^2= 3.5D+00

----- ------------ --------------213
0.425248 24 O s
141
-0.223918 16 O s
208
-0.170624 24 O s
Vector
Bfn.
----195
190
Vector
Bfn.
----177
110
Vector
Bfn.
----150
141
145
Vector
Bfn.
----231
168
83
Vector
Bfn.
----186
204
200
Vector
Bfn.
----204
199
182
Vector
Bfn.
----240
177
235
111

----- ------------ --------------209
0.366664 24 O s
137
-0.181488 16 O s
32 Occ=2.000000D+00 E=-1.368474D+00
MO Center= 1.2D+00, -5.2D-01, -2.3D+00, r^2= 1.9D+00
------------ ------------------- ------------ --------------0.473349 22 O s
191
0.409571 22 O s
-0.190984 22 O s
33 Occ=2.000000D+00 E=-1.360496D+00
MO Center= 2.1D+00, -2.2D+00, 8.0D-02, r^2= 2.5D+00
------------ ------------------- ------------ --------------0.394523 20 O s
173
0.349032 20 O s
0.246232 13 C s
172
-0.162727 20 O s
34 Occ=2.000000D+00 E=-1.354137D+00
MO Center= -7.5D-01, -1.3D+00, -3.1D-01, r^2= 4.6D+00
------------ ------------------- ------------ --------------0.397460 17 O s
146
0.322887 17 O s
-0.222775 16 O s
137
-0.174354 16 O s
-0.153113 17 O s
35 Occ=2.000000D+00 E=-1.320823D+00
MO Center= 1.3D-01, 4.2D+00, 6.1D-01, r^2= 3.6D+00
------------ ------------------- ------------ --------------0.420530 26 N s
227
0.329048 26 N s
-0.212903 19 O s
164
-0.189586 19 O s
0.175171 10 C s
226
-0.163187 26 N s
36 Occ=2.000000D+00 E=-1.318993D+00
MO Center= -2.9D+00, -2.1D+00, -5.6D-01, r^2= 6.9D+00
------------ ------------------- ------------ --------------0.435581 21 O s
182
0.384829 21 O s
-0.185437 23 O s
181
-0.178523 21 O s
-0.163491 23 O s
37 Occ=2.000000D+00 E=-1.315772D+00
MO Center= -4.1D-01, -3.9D+00, 1.9D+00, r^2= 4.9D+00
------------ ------------------- ------------ --------------0.452895 23 O s
200
0.399439 23 O s
-0.185349 23 O s
186
0.176626 21 O s
0.154122 21 O s
38 Occ=2.000000D+00 E=-1.209466D+00
MO Center= 1.2D+00, -2.8D+00, 4.2D-01, r^2= 2.2D+00
------------ ------------------- ------------ --------------0.413596 27 N s
236
0.340617 27 N s
-0.223121 20 O s
173
-0.196165 20 O s
-0.167148 27 N s
20
0.157683 3 C s
-0.152846 13 C px
Vector
Bfn.
----87
83
56
141
Vector
Bfn.
----74
157
Vector
Bfn.
----92
91
39 Occ=2.000000D+00 E=-1.160654D+00
MO Center= 1.4D-01, 2.3D+00, 5.4D-02, r^2= 5.2D+00
------------ ------------------- ------------ --------------0.179603 10 C s
51
0.172432 6 C s
0.172270 10 C s
47
0.168170 6 C s
0.168161 7 C s
213
-0.164594 24 O s
-0.152505 16 O s
40 Occ=2.000000D+00 E=-1.159033D+00
MO Center= 2.6D-01, 2.4D+00, -9.8D-01, r^2= 5.2D+00
------------ ------------------- ------------ ---------------0.240379 9 C s
65
0.229194 8 C s
-0.203737 18 O py
69
0.193018 8 C s
41 Occ=2.000000D+00 E=-1.076210D+00
MO Center= 4.4D-01, 5.2D+00, 1.1D+00, r^2= 7.8D+00
------------ ------------------- ------------ --------------0.303360 11 C s
96
0.304657 11 C s
-0.159373 11 C s
Vector
42 Occ=2.000000D+00 E=-1.048634D+00
MO Center= 5.8D-01, -1.9D+00, 6.0D-01, r^2= 9.2D+00
----- ------------ ------------------- ------------ --------------20
0.204076 3 C s
24
0.199589 3 C s
Vector
Bfn.
----60
132
Vector
Bfn.
----29
60
Vector
Bfn.
----123
118
Vector
Bfn.
----51
159
Vector
43 Occ=2.000000D+00 E=-1.017339D+00
MO Center= -2.6D-02, 1.2D+00, -4.8D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.176939 7 C s
87
-0.173977 10 C s
-0.164938 15 C s
128
-0.157642 15 C s
44 Occ=2.000000D+00 E=-1.004001D+00
MO Center= -1.3D+00, -1.0D+00, -4.2D-02, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.218094 4 C s
33
0.209824 4 C s
-0.173264 7 C s
45 Occ=2.000000D+00 E=-9.925041D-01
MO Center= 1.7D+00, -2.9D+00, -5.4D-01, r^2= 8.4D+00
------------ ------------------- ------------ --------------0.308357 14 C s
119
0.296620 14 C s
-0.156227 14 C s
240
-0.151475 27 N s
46 Occ=2.000000D+00 E=-9.650491D-01
MO Center= -2.4D-01, 6.5D-01, -2.5D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.236193 6 C s
141
-0.171461 16 O s
-0.162795 18 O s
87
-0.161290 10 C s
47 Occ=2.000000D+00 E=-9.481217D-01
MO Center= 3.4D-01, 9.5D-01, -1.7D+00, r^2= 5.3D+00

----- ------------ --------------132
0.300340 15 C s
60
0.195422 7 C s
157
0.150043 18 O py
Vector
Bfn.
----229
218
Vector
Bfn.
----15
101
Vector
Bfn.
----60
69
158
Vector
Bfn.
----42
150
237
Vector
Bfn.
----158
51
Vector
Bfn.
----33
15
11
Vector
Bfn.
----157
77
76
69

----- ------------ --------------128
0.276875 15 C s
195
-0.150990 22 O s
48 Occ=2.000000D+00 E=-8.956777D-01
MO Center= -1.9D-01, 2.2D+00, 7.0D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.240490 26 N py
228
-0.186684 26 N px
0.162374 25 C s
49 Occ=2.000000D+00 E=-8.850164D-01
MO Center= -7.7D-01, -1.7D-01, 3.9D-01, r^2= 1.6D+01
------------ ------------------- ------------ --------------0.187227 2 C s
105
-0.183771 12 C s
-0.167564 12 C s
228
-0.167134 26 N px
50 Occ=2.000000D+00 E=-8.593490D-01
MO Center= 2.0D-01, 1.5D+00, -7.7D-01, r^2= 7.0D+00
------------ ------------------- ------------ ---------------0.204326 7 C s
76
-0.202107 9 C py
-0.194616 8 C s
51
0.188483 6 C s
0.161626 18 O pz
66
-0.159398 8 C px
51 Occ=2.000000D+00 E=-8.530487D-01
MO Center= -9.2D-03, -1.3D+00, 1.6D-01, r^2= 1.0D+01
------------ ------------------- ------------ ---------------0.208250 5 C s
24
0.189696 3 C s
0.157617 17 O s
38
-0.153116 5 C s
-0.153033 27 N px
52 Occ=2.000000D+00 E=-8.416395D-01
MO Center= 6.5D-02, 2.7D+00, -7.9D-01, r^2= 6.0D+00
------------ ------------------- ------------ --------------0.297631 18 O pz
76
-0.245450 9 C py
-0.172715 6 C s
162
0.164246 18 O pz
53 Occ=2.000000D+00 E=-8.085170D-01
MO Center= -1.7D+00, -2.5D+00, 1.8D-01, r^2= 7.6D+00
------------ ------------------- ------------ --------------0.246767 4 C s
105
-0.243984 12 C s
-0.202069 2 C s
101
-0.188382 12 C s
-0.165607 2 C s
29
0.164204 4 C s
54 Occ=2.000000D+00 E=-7.967339D-01
MO Center= 2.0D-01, 2.5D+00, -4.7D-01, r^2= 7.8D+00
------------ ------------------- ------------ --------------0.273709 18 O py
86
0.198904 10 C pz
-0.196896 9 C pz
161
0.194144 18 O py
-0.176236 9 C py
228
-0.173479 26 N px
0.168826 8 C s
78
-0.159068 9 C s
Vector
55 Occ=2.000000D+00 E=-7.908850D-01
MO Center= 3.3D-01, -1.6D+00, 4.5D-01, r^2= 9.1D+00
----- ------------ ------------------- ------------ --------------237
0.226246 27 N px
Vector
56 Occ=2.000000D+00 E=-7.730272D-01
MO Center= 2.7D-01, 1.2D+00, 3.3D-02, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------156
0.177157 18 O px
Vector
Bfn.
----84
228
168
57 Occ=2.000000D+00 E=-7.590133D-01
MO Center= 3.1D-01, 3.1D+00, 3.7D-01, r^2= 5.9D+00
------------ ------------------- ------------ --------------0.203082 10 C px
211
0.191092 24 O py
-0.164455 26 N px
230
-0.159353 26 N pz
-0.155500 19 O s
Vector
58 Occ=2.000000D+00 E=-7.443098D-01
MO Center= -9.2D-02, 2.0D+00, 5.9D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------220
0.176061 25 C py
222
0.151407 25 C s
Vector
Bfn.
----211
59
Vector
Bfn.
----48
160
Vector
Bfn.
----59
158
Vector
Bfn.
----139
143
Vector
59 Occ=2.000000D+00 E=-7.325215D-01
MO Center= -9.7D-02, 8.4D-01, 4.7D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.142802 24 O py
220
-0.133492 25 C py
0.128990 7 C pz
210
-0.128643 24 O px
60 Occ=2.000000D+00 E=-7.296334D-01
MO Center= -1.1D-01, 7.3D-01, -2.6D-01, r^2= 7.5D+00
------------ ------------------- ------------ --------------0.233505 6 C px
156
-0.227481 18 O px
-0.164739 18 O px
61 Occ=2.000000D+00 E=-7.163902D-01
MO Center= 2.1D-01, 2.9D+00, 2.5D-01, r^2= 7.2D+00
------------ ------------------- ------------ --------------0.218514 7 C pz
212
0.157092 24 O pz
0.152203 18 O pz
211
-0.151368 24 O py
62 Occ=2.000000D+00 E=-6.955523D-01
MO Center= -1.0D-01, -1.4D-01, 3.0D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.215213 16 O py
49
-0.193525 6 C py
0.155200 16 O py
63 Occ=2.000000D+00 E=-6.909034D-01
MO Center= 2.9D-01, 2.5D+00, -7.5D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------156
0.239174 18 O px
160
0.183234 18 O px
Vector
Bfn.
----194
156
64 Occ=2.000000D+00 E=-6.865335D-01
MO Center= 5.0D-01, 2.1D+00, -8.2D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.201466 22 O pz
129
-0.177257 15 C px
0.165275 18 O px
Vector
65 Occ=2.000000D+00 E=-6.752096D-01
MO Center= 1.1D+00, -1.8D+00, -3.8D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------121
-0.151175 14 C py
Vector
Bfn.
----194
68
66 Occ=2.000000D+00 E=-6.689117D-01
MO Center= 5.4D-01, 2.2D+00, -2.8D-01, r^2= 1.8D+01
------------ ------------------- ------------ --------------0.199884 22 O pz
95
0.193974 11 C pz
-0.163226 8 C pz
Vector
67 Occ=2.000000D+00 E=-6.526434D-01
MO Center= -5.4D-01, -9.9D-02, 2.4D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------211
0.183596 24 O py
41
0.178297 5 C pz
Vector
Bfn.
----165
168
169
Vector
Bfn.
----111
175
Vector
Bfn.
----201
23
13
68 Occ=2.000000D+00 E=-6.496457D-01
MO Center= -6.5D-01, 3.2D+00, 5.4D-01, r^2= 1.7D+01
------------ ------------------- ------------ --------------0.275696 19 O px
219
-0.234659 25 C px
-0.188501 19 O s
221
-0.158627 25 C pz
0.155763 19 O px
166
-0.150619 19 O py
69 Occ=2.000000D+00 E=-6.478883D-01
MO Center= 7.5D-01, -1.2D+00, -6.6D-02, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.179432 13 C px
40
0.153477 5 C py
-0.152892 20 O py
70 Occ=2.000000D+00 E=-6.332967D-01
MO Center= 3.4D-01, -2.7D+00, 1.2D+00, r^2= 9.1D+00
------------ ------------------- ------------ --------------0.285018 23 O px
260
0.172677 36 H s
0.171629 3 C pz
238
-0.163761 27 N py
0.161387 2 C py
205
0.161977 23 O px
Vector
71 Occ=2.000000D+00 E=-6.252043D-01
MO Center= 6.8D-01, 1.2D+00, -8.9D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------192
0.197274 22 O px
131
-0.169353 15 C pz
Vector
72 Occ=2.000000D+00 E=-6.216129D-01
MO Center= -2.4D-01, 8.2D-01, -2.3D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------210
0.204550 24 O px
184
-0.160778 21 O py
84
Vector
Bfn.
----184
131
Vector
Bfn.
----210
57
93
0.158429 10 C px
73 Occ=2.000000D+00 E=-6.131181D-01
MO Center= -4.7D-01, 6.9D-01, -9.1D-01, r^2= 1.8D+01
------------ ------------------- ------------ --------------0.205746 21 O py
192
0.201707 22 O px
-0.180763 15 C pz
74 Occ=2.000000D+00 E=-6.056511D-01
MO Center= -4.8D-02, 1.3D+00, 2.5D-01, r^2= 1.8D+01
------------ ------------------- ------------ --------------0.231212 24 O px
214
0.174262 24 O px
-0.167761 7 C px
184
0.166479 21 O py
-0.150790 11 C px
Vector
75 Occ=2.000000D+00 E=-6.036918D-01
MO Center= 5.1D-01, 1.1D-01, 3.5D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------112
0.153039 13 C py
Vector
76 Occ=2.000000D+00 E=-6.002259D-01
MO Center= 1.2D+00, -1.9D-01, -3.9D-01, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------122
0.164379 14 C pz
94
0.153541 11 C py
Vector
77 Occ=2.000000D+00 E=-5.955260D-01
MO Center= 1.1D+00, 5.3D-01, -7.3D-02, r^2= 2.2D+01
----- ------------ ------------------- ------------ --------------94
0.180044 11 C py
122
-0.161574 14 C pz
Vector
Bfn.
----139
158
Vector
Bfn.
----14
120
Vector
Bfn.
----167
95
171
Vector
78 Occ=2.000000D+00 E=-5.886179D-01
MO Center= -5.6D-02, 3.3D-01, -4.3D-02, r^2= 1.8D+01
------------ ------------------- ------------ --------------0.140853 16 O py
210
0.136054 24 O px
0.132103 18 O pz
79 Occ=2.000000D+00 E=-5.757440D-01
MO Center= -2.3D-02, -2.8D+00, 8.2D-01, r^2= 9.5D+00
------------ ------------------- ------------ --------------0.271048 2 C pz
203
0.203578 23 O pz
0.173030 14 C px
240
0.158427 27 N s
80 Occ=2.000000D+00 E=-5.709286D-01
MO Center= -6.3D-02, 4.1D+00, 1.7D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.213172 19 O pz
158
-0.185797 18 O pz
-0.161511 11 C pz
162
-0.158834 18 O pz
0.153725 19 O pz
77
0.150573 9 C pz
81 Occ=2.000000D+00 E=-5.650783D-01
MO Center= -7.9D-01, -1.8D+00, 4.5D-02, r^2= 1.2D+01
----- ------------ --------------185

0.208963 21 O pz
201
0.167843 23 O px
Vector
Bfn.
----138
149
Vector
Bfn.
----183
212
Vector
Bfn.
----48
58
Vector
Bfn.
----212
216
121
----- ------------ --------------138

0.172973 16 O px
82 Occ=2.000000D+00 E=-5.576485D-01
MO Center= -5.5D-01, -8.3D-01, -3.0D-01, r^2= 8.7D+00
------------ ------------------- ------------ --------------0.301472 16 O px
142
0.238990 16 O px
0.187904 17 O pz
184
0.150783 21 O py
83 Occ=2.000000D+00 E=-5.534186D-01
MO Center= -7.9D-01, -2.1D+00, 3.0D-01, r^2= 1.1D+01
------------ ------------------- ------------ ---------------0.180511 21 O px
12
0.173837 2 C px
0.168265 24 O pz
84 Occ=2.000000D+00 E=-5.480498D-01
MO Center= -5.2D-01, 9.8D-02, -4.3D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.211421 6 C px
66
-0.166853 8 C px
-0.158508 7 C py
52
0.150947 6 C px
85 Occ=2.000000D+00 E=-5.342258D-01
MO Center= 1.8D+00, -1.7D+00, -1.4D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.274771 24 O pz
120
-0.244025 14 C px
0.222563 24 O pz
256
-0.198913 34 H s
-0.160209 14 C py
Vector
86 Occ=2.000000D+00 E=-5.335461D-01
MO Center= 1.2D+00, -1.9D-01, 1.5D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------212
0.365056 24 O pz
216
0.296489 24 O pz
Vector
Bfn.
----194
192
69
Vector
Bfn.
----202
238
Vector
Bfn.
----183
238
87 Occ=2.000000D+00 E=-5.239579D-01
MO Center= 4.7D-01, -1.3D+00, -9.1D-01, r^2= 9.4D+00
------------ ------------------- ------------ --------------0.225487 22 O pz
140
-0.192624 16 O pz
-0.186622 22 O px
198
0.177988 22 O pz
-0.162005 8 C s
144
-0.161616 16 O pz
88 Occ=2.000000D+00 E=-5.129132D-01
MO Center= -5.0D-01, -2.5D+00, 3.4D-01, r^2= 9.4D+00
------------ ------------------- ------------ --------------0.192117 23 O py
24
-0.164000 3 C s
0.163526 27 N py
89 Occ=2.000000D+00 E=-5.120562D-01
MO Center= -5.5D-01, -1.8D+00, -6.0D-01, r^2= 9.8D+00
------------ ------------------- ------------ --------------0.224778 21 O px
187
0.168582 21 O px
-0.169272 27 N py
103
0.161403 12 C py
149
Vector
Bfn.
----202
206
Vector
Bfn.
----166
231
96
224
Vector
Bfn.
----193
192
69
149
Vector
Bfn.
----193
202
Vector
Bfn.
----193
140
68
Vector
Bfn.
----147
151
140
4
Vector
Bfn.
----234
167
228
165
0.152239 17 O pz
90 Occ=2.000000D+00 E=-4.989687D-01
MO Center= 9.6D-01, -3.0D+00, 2.5D-01, r^2= 9.0D+00
------------ ------------------- ------------ --------------0.230687 23 O py
239
-0.185896 27 N pz
0.172786 23 O py
176
-0.155005 20 O pz
91 Occ=2.000000D+00 E=-4.952856D-01
MO Center= -6.6D-01, 5.6D+00, 5.5D-01, r^2= 3.4D+00
------------ ------------------- ------------ --------------0.544367 19 O py
170
0.404933 19 O py
0.340093 26 N s
233
0.188138 26 N py
-0.173755 11 C s
222
-0.163272 25 C s
0.157363 25 C py
229
0.151177 26 N py
92 Occ=2.000000D+00 E=-4.865687D-01
MO Center= 3.2D-01, -8.7D-01, -1.2D+00, r^2= 8.4D+00
------------ ------------------- ------------ --------------0.318349 22 O py
197
0.253946 22 O py
0.217106 22 O px
140
-0.180644 16 O pz
-0.170120 8 C s
196
0.170116 22 O px
-0.158199 17 O pz
144
-0.156210 16 O pz
93 Occ=2.000000D+00 E=-4.759949D-01
MO Center= 5.7D-02, -1.8D+00, -1.4D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.258526 22 O py
197
0.208733 22 O py
-0.172794 23 O py
4
0.159358 1 C py
94 Occ=2.000000D+00 E=-4.745845D-01
MO Center= 4.7D-01, -4.0D-01, -8.5D-01, r^2= 8.6D+00
------------ ------------------- ------------ --------------0.346116 22 O py
197
0.280636 22 O py
0.229834 16 O pz
144
0.199848 16 O pz
0.185771 8 C pz
194
0.169294 22 O pz
95 Occ=2.000000D+00 E=-4.736456D-01
MO Center= -1.1D+00, -1.7D+00, 4.8D-02, r^2= 6.9D+00
------------ ------------------- ------------ --------------0.242119 17 O px
149
-0.228788 17 O pz
0.191602 17 O px
153
-0.189269 17 O pz
0.177828 16 O pz
31
-0.173493 4 C py
0.168262 1 C py
96 Occ=2.000000D+00 E=-4.681206D-01
MO Center= -1.0D-01, 4.1D+00, 5.2D-01, r^2= 7.0D+00
------------ ------------------- ------------ --------------0.365038 26 N pz
230
0.361930 26 N pz
-0.293175 19 O pz
171
-0.237880 19 O pz
-0.199702 26 N px
232
-0.196200 26 N px
0.170883 19 O px
Vector
Bfn.
----202
206
149
24
Vector
Bfn.
----147
24
203
152
207
Vector
Bfn.
----183
187
189
102
152
97 Occ=2.000000D+00 E=-4.459152D-01
MO Center= -1.5D+00, -2.7D+00, 4.9D-01, r^2= 6.9D+00
------------ ------------------- ------------ --------------0.238425 23 O py
32
0.202100 4 C pz
0.198768 23 O py
185
0.179761 21 O pz
-0.174342 17 O pz
13
-0.166673 2 C py
-0.155582 3 C s
148
-0.152926 17 O py
98 Occ=2.000000D+00 E=-4.339981D-01
MO Center= -1.5D+00, -2.6D+00, 4.8D-01, r^2= 6.3D+00
------------ ------------------- ------------ --------------0.272272 17 O px
151
0.226924 17 O px
-0.218878 3 C s
148
-0.216726 17 O py
-0.208981 23 O pz
183
-0.205330 21 O px
-0.176488 17 O py
187
-0.172683 21 O px
-0.167397 23 O pz
99 Occ=2.000000D+00 E=-4.168717D-01
MO Center= -2.1D+00, -2.8D+00, -7.8D-02, r^2= 8.3D+00
------------ ------------------- ------------ --------------0.278688 21 O px
185
-0.252016 21 O pz
0.229998 21 O px
203
-0.229504 23 O pz
-0.206515 21 O pz
148
-0.190468 17 O py
-0.187598 12 C px
207
-0.182253 23 O pz
-0.160379 17 O py
Vector 100 Occ=2.000000D+00 E=-4.049312D-01

MO Center= -4.1D-01, -2.9D+00, 8.2D-01, r^2= 7.3D+00
----- ------------ ------------------- ------------ --------------203
0.235449 23 O pz
174
-0.209144 20 O px
207
0.193229 23 O pz
22
-0.191077 3 C py
148
-0.190462 17 O py
12
0.166871 2 C px
178
-0.160991 20 O px
152
-0.159200 17 O py
Vector 101 Occ=2.000000D+00 E=-4.032044D-01
MO Center= 1.1D+00, -2.4D+00, -6.0D-02, r^2= 9.0D+00
----- ------------ ------------------- ------------ --------------174
0.338099 20 O px
176
-0.320517 20 O pz
240
0.252662 27 N s
178
0.251374 20 O px
180
-0.241454 20 O pz
185
0.212958 21 O pz
241
0.202599 27 N px
123
-0.189587 14 C s
189
0.178372 21 O pz
Vector 102 Occ=2.000000D+00 E=-3.947265D-01
MO Center= -6.2D-01, -3.1D+00, 9.3D-01, r^2= 8.3D+00
----- ------------ ------------------- ------------ --------------203
0.345858 23 O pz
207
0.284106 23 O pz
185
-0.225287 21 O pz
176
-0.201089 20 O pz
14
-0.190247 2 C pz
189
-0.189793 21 O pz
180
-0.157193 20 O pz
Vector 103 Occ=2.000000D+00 E=-3.548614D-01
MO Center= 1.2D+00, -2.5D+00, 4.5D-01, r^2= 3.6D+00
----- ------------ --------------243

0.321189 27 N pz
242
-0.277326 27 N py
176
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174
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178
-0.165635 20 O px
----- ------------ --------------239

0.300572 27 N pz
238
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180
-0.202752 20 O pz
175
0.170039 20 O py
Vector 104 Occ=2.000000D+00 E=-1.801104D-01

MO Center= -1.5D+00, -3.4D+00, 9.7D-01, r^2= 2.6D+00
----- ------------ ------------------- ------------ --------------9
0.357991 1 C pz
7
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5
0.330712 1 C pz
3
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293
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263
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6
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259
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105
0.152838 12 C s
Vector 105 Occ=0.000000D+00 E=-1.376580D-02
MO Center= 5.6D-02, 3.3D+00, -1.3D+00, r^2= 2.0D+00
----- ------------ ------------------- ------------ --------------79
0.640397 9 C px
75
0.482409 9 C px
160
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156
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231
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291
0.207627 51 H s
60
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90
0.164801 10 C pz
Vector 106 Occ=0.000000D+00 E= 1.194935D-01
MO Center= -1.3D-01, 5.7D+00, 9.0D-01, r^2= 2.8D+00
----- ------------ ------------------- ------------ --------------225
0.532125 25 C pz
287
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285
0.477506 48 H s
221
0.398641 25 C pz
78
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171
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223
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234
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167
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51
-0.242408 6 C s
Vector 107 Occ=0.000000D+00 E= 1.476863D-01
MO Center= -2.2D-01, 1.7D+00, -6.4D-01, r^2= 6.5D+00
----- ------------ ------------------- ------------ --------------159
0.840375 18 O s
291
-0.781421 51 H s
60
0.718189 7 C s
281
-0.647034 46 H s
275
-0.634547 43 H s
71
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87
0.458250 10 C s
52
-0.409994 6 C px
88
-0.365535 10 C px
78
-0.354797 9 C s
Vector 108 Occ=0.000000D+00 E= 1.594494D-01
MO Center= -2.4D-01, 2.1D+00, -7.2D-01, r^2= 8.4D+00
----- ------------ ------------------- ------------ --------------265
1.014759 38 H s
291
0.718277 51 H s
275
0.651217 43 H s
51
-0.638716 6 C s
87
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60
-0.559540 7 C s
281
0.555693 46 H s
78
-0.485313 9 C s
71
-0.436634 8 C py
80
-0.432178 9 C py
Vector 109 Occ=0.000000D+00 E= 1.819318D-01
MO Center= 1.4D+00, 2.4D+00, 8.3D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ ---------------
96
231
289
285
69
1.004330
0.817316
-0.659079
-0.438290
0.383620
11
26
50
48
8
C
N
H
H
C
s
s
s
s
s
283
213
279
273
61
-0.865521
0.693776
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-0.400775
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47
24
45
42
7
H
O
H
H
C
s
s
s
s
px
Vector 110 Occ=0.000000D+00 E= 1.894849D-01

MO Center= 1.6D-01, 2.9D+00, -9.8D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------265
1.658121 38 H s
78
-1.188748 9 C s
80
-0.877947 9 C py
275
-0.564085 43 H s
96
-0.549302 11 C s
87
0.470932 10 C s
291
-0.407555 51 H s
289
0.361145 50 H s
52
-0.342706 6 C px
54
-0.335783 6 C pz
Vector 111 Occ=0.000000D+00 E= 1.925693D-01
MO Center= 1.3D+00, 5.6D-01, -9.3D-03, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------96
0.918425 11 C s
265
0.592457 38 H s
275
-0.588950 43 H s
289
-0.558118 50 H s
87
0.533841 10 C s
78
-0.485164 9 C s
283
-0.469017 47 H s
231
0.430832 26 N s
80
-0.416209 9 C py
255
0.410073 33 H s
Vector 112 Occ=0.000000D+00 E= 2.079774D-01
MO Center= 1.5D+00, 1.4D+00, 5.2D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------96
1.124792 11 C s
273
0.688089 42 H s
279
0.677814 45 H s
289
-0.669034 50 H s
213
-0.649568 24 O s
69
-0.557017 8 C s
287
-0.524138 49 H s
285
-0.515125 48 H s
70
-0.396770 8 C px
60
0.361955 7 C s
Vector 113 Occ=0.000000D+00 E= 2.173126D-01
MO Center= -9.3D-01, 5.7D-01, 3.6D-01, r^2= 8.4D+00
----- ------------ ------------------- ------------ --------------281
1.333489 46 H s
275
-1.149635 43 H s
60
-1.094866 7 C s
52
-0.863878 6 C px
277
0.740369 44 H s
42
-0.667457 5 C s
132
0.652452 15 C s
51
0.640701 6 C s
63
-0.633785 7 C pz
69
0.587120 8 C s
Vector 114 Occ=0.000000D+00 E= 2.242240D-01
MO Center= -5.4D-01, 2.6D+00, 2.7D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------291
1.199797 51 H s
96
-1.161671 11 C s
87
-1.083434 10 C s
287
0.719463 49 H s
78
0.656329 9 C s
285
0.656757 48 H s
88
0.632811 10 C px
222
0.595447 25 C s
277
-0.589513 44 H s
51
0.547486 6 C s
Vector 115 Occ=0.000000D+00 E= 2.311937D-01
MO Center= 1.5D-01, 3.8D+00, 9.3D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ ---------------
87
287
62
53
277
1.368468 10 C s
0.926489 49 H s
-0.597347 7 C py
-0.533414 6 C py
0.522439 44 H s
96
285
283
97
69
-1.038354
0.885599
-0.599030
0.520787
0.508265
11
48
47
11
8
C
H
H
C
C
s
s
s
px
s
Vector 116 Occ=0.000000D+00 E= 2.363896D-01

MO Center= 4.3D-01, -6.0D-02, -9.5D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------132
1.041744 15 C s
269
-0.805248 40 H s
123
0.800445 14 C s
133
-0.637951 15 C px
87
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289
-0.544042 50 H s
195
0.510650 22 O s
253
-0.473852 32 H s
69
-0.452747 8 C s
255
-0.430352 33 H s
Vector 117 Occ=0.000000D+00 E= 2.468775D-01
MO Center= 5.0D-01, 1.6D+00, -4.7D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------289
0.929572 50 H s
271
0.732375 41 H s
123
0.723629 14 C s
51
-0.695635 6 C s
273
0.578993 42 H s
62
-0.507487 7 C py
78
0.499720 9 C s
81
-0.494397 9 C pz
265
-0.495126 38 H s
269
-0.461441 40 H s
Vector 118 Occ=0.000000D+00 E= 2.537137D-01
MO Center= 6.9D-02, 4.9D-01, -1.3D+00, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------132
1.379632 15 C s
271
-0.972526 41 H s
269
-0.893822 40 H s
273
0.803801 42 H s
231
0.572028 26 N s
51
-0.565356 6 C s
69
-0.521794 8 C s
275
0.494064 43 H s
70
-0.484073 8 C px
291
-0.472087 51 H s
Vector 119 Occ=0.000000D+00 E= 2.568099D-01
MO Center= 5.4D-01, -6.2D-01, 2.9D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------271
-0.909761 41 H s
295
-0.884878 53 H s
87
0.833238 10 C s
15
0.710629 2 C s
24
0.695100 3 C s
132
0.669271 15 C s
261
-0.605048 36 H s
69
0.535911 8 C s
135
-0.520454 15 C pz
263
-0.494195 37 H s
Vector 120 Occ=0.000000D+00 E= 2.608912D-01
MO Center= 5.6D-01, 2.6D-01, 8.6D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------281
-0.831303 46 H s
69
0.757764 8 C s
273
-0.744937 42 H s
261
0.738586 36 H s
291
0.682866 51 H s
271
-0.676172 41 H s
88
0.642113 10 C px
289
0.585395 50 H s
295
0.583255 53 H s
132
0.568447 15 C s
Vector 121 Occ=0.000000D+00 E= 2.717170D-01
MO Center= 7.5D-01, -1.7D+00, -6.7D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ ---------------
123
253
271
240
24
1.294064
-0.639396
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0.487142
-0.447066
14
32
41
27
3
C
H
H
N
C
s
s
s
s
s
257
255
135
281
259
-0.651575
-0.586665
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-0.457780
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34
33
15
46
35
H
H
C
H
H
s
s
pz
s
s
Vector 122 Occ=0.000000D+00 E= 2.753469D-01

MO Center= -1.7D-01, 4.6D-01, 5.2D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------60
0.845579 7 C s
123
-0.806464 14 C s
87
-0.776387 10 C s
277
0.631961 44 H s
89
0.582821 10 C py
33
-0.554364 4 C s
81
0.551158 9 C pz
42
-0.542493 5 C s
283
-0.545085 47 H s
291
0.526295 51 H s
Vector 123 Occ=0.000000D+00 E= 2.815019D-01
MO Center= 2.9D-01, 5.6D+00, 1.4D+00, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------287
-1.491001 49 H s
285
1.410941 48 H s
99
1.152618 11 C pz
97
-0.825362 11 C px
123
0.422524 14 C s
289
0.377992 50 H s
225
-0.368747 25 C pz
132
-0.328668 15 C s
283
-0.323254 47 H s
96
-0.318769 11 C s
Vector 124 Occ=0.000000D+00 E= 2.845266D-01
MO Center= 5.2D-01, 2.1D+00, 2.3D-01, r^2= 2.2D+01
----- ------------ ------------------- ------------ --------------283
0.923194 47 H s
123
-0.795410 14 C s
285
0.706216 48 H s
289
-0.697418 50 H s
273
-0.670415 42 H s
281
-0.589966 46 H s
69
0.586833 8 C s
96
0.574620 11 C s
269
-0.536445 40 H s
98
-0.531000 11 C py
Vector 125 Occ=0.000000D+00 E= 2.902950D-01
MO Center= 6.5D-01, -3.7D-01, 1.7D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------279
0.814919 45 H s
69
0.758878 8 C s
123
-0.642186 14 C s
231
0.600852 26 N s
295
0.595781 53 H s
105
-0.580400 12 C s
273
-0.557356 42 H s
249
0.554489 30 H s
61
-0.475617 7 C px
261
-0.461586 36 H s
Vector 126 Occ=0.000000D+00 E= 2.934190D-01
MO Center= -1.2D+00, -6.4D-01, 4.4D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------87
0.819615 10 C s
293
-0.733146 52 H s
33
0.704736 4 C s
35
0.654559 4 C py
132
0.615137 15 C s
291
-0.546824 51 H s
283
-0.534722 47 H s
249
-0.525297 30 H s
263
-0.526589 37 H s
289
0.517484 50 H s
Vector 127 Occ=0.000000D+00 E= 2.992274D-01
MO Center= -1.1D-01, 1.3D-01, 5.1D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ ---------------
69
123
96
51
289
0.719782 8 C s
0.591785 14 C s
0.546526 11 C s
-0.525247 6 C s
-0.482690 50 H s
263
63
283
54
61
-0.682312 37 H s
-0.552747 7 C pz
0.538476 47 H s
0.511334 6 C pz
-0.478129 7 C px
Vector 128 Occ=0.000000D+00 E= 3.045996D-01

MO Center= -1.0D+00, -4.9D-01, -1.8D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------271
-0.736945 41 H s
293
-0.736726 52 H s
275
0.708196 43 H s
263
0.703542 37 H s
51
-0.609140 6 C s
251
-0.575848 31 H s
269
0.542478 40 H s
273
0.528583 42 H s
277
0.507030 44 H s
15
-0.470628 2 C s
Vector 129 Occ=0.000000D+00 E= 3.107780D-01
MO Center= 1.9D+00, -2.9D+00, -8.6D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------257
1.389942 34 H s
124
-0.951815 14 C px
253
-0.923605 32 H s
255
-0.710207 33 H s
125
-0.652854 14 C py
24
0.595001 3 C s
240
-0.493743 27 N s
114
-0.434464 13 C s
247
0.378982 29 H s
51
0.374543 6 C s
Vector 130 Occ=0.000000D+00 E= 3.196487D-01
MO Center= -6.2D-01, -6.3D-01, -3.6D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------87
1.024969 10 C s
51
-0.893164 6 C s
249
0.863986 30 H s
78
-0.747482 9 C s
105
-0.739297 12 C s
81
-0.670252 9 C pz
222
-0.663992 25 C s
90
-0.583804 10 C pz
123
0.584407 14 C s
269
-0.554409 40 H s
Vector 131 Occ=0.000000D+00 E= 3.205244D-01
MO Center= -4.3D-01, -1.3D+00, -2.0D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------257
1.028525 34 H s
33
0.798533 4 C s
78
-0.750752 9 C s
293
-0.736708 52 H s
51
-0.701762 6 C s
105
0.679866 12 C s
60
0.628791 7 C s
247
-0.612233 29 H s
123
-0.595335 14 C s
222
-0.545229 25 C s
Vector 132 Occ=0.000000D+00 E= 3.274384D-01
MO Center= -1.2D+00, -6.9D-01, -3.3D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------78
1.102490 9 C s
132
1.034624 15 C s
247
0.801814 29 H s
105
-0.795145 12 C s
69
-0.709391 8 C s
90
0.629085 10 C pz
107
0.576094 12 C py
60
-0.565214 7 C s
51
0.545472 6 C s
186
-0.517331 21 O s
Vector 133 Occ=0.000000D+00 E= 3.328219D-01
MO Center= 1.6D-01, 5.9D-01, -5.7D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ ---------------
89
62
69
271
267
1.009969 10 C py
0.928224 7 C py
0.803133 8 C s
0.665577 41 H s
0.557563 39 H s
54
78
71
135
61
0.936076 6 C
-0.809774 9 C
0.704204 8 C
0.557612 15 C
-0.551254 7 C
pz
s
py
pz
px
Vector 134 Occ=0.000000D+00 E= 3.419120D-01

MO Center= -7.8D-01, -8.4D-01, 8.9D-02, r^2= 2.3D+01
----- ------------ ------------------- ------------ --------------222
1.377860 25 C s
247
-1.102041 29 H s
105
1.015963 12 C s
78
0.788383 9 C s
123
0.702368 14 C s
60
-0.658456 7 C s
96
-0.654684 11 C s
259
0.611192 35 H s
90
0.598563 10 C pz
98
0.573187 11 C py
Vector 135 Occ=0.000000D+00 E= 3.458217D-01
MO Center= 1.5D+00, -3.0D+00, -6.3D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------255
1.487435 33 H s
253
-1.169096 32 H s
126
0.880133 14 C pz
295
-0.744427 53 H s
124
0.708030 14 C px
125
-0.637713 14 C py
90
-0.575728 10 C pz
15
-0.496503 2 C s
27
0.489718 3 C pz
263
0.488272 37 H s
Vector 136 Occ=0.000000D+00 E= 3.488982D-01
MO Center= 1.3D-01, 2.6D+00, 3.3D-01, r^2= 2.4D+01
----- ------------ ------------------- ------------ --------------222
2.345726 25 C s
96
-1.234536 11 C s
98
1.051558 11 C py
99
0.740879 11 C pz
97
0.683644 11 C px
69
0.672411 8 C s
78
-0.673433 9 C s
134
-0.636494 15 C py
223
0.638506 25 C px
231
-0.535989 26 N s
Vector 137 Occ=0.000000D+00 E= 3.540759D-01
MO Center= 1.4D-01, -8.0D-01, 4.7D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------222
1.228188 25 C s
295
0.922190 53 H s
277
-0.808985 44 H s
123
-0.765760 14 C s
259
-0.759318 35 H s
96
-0.638119 11 C s
114
0.622514 13 C s
98
0.607308 11 C py
231
-0.601541 26 N s
255
0.575719 33 H s
Vector 138 Occ=0.000000D+00 E= 3.628665D-01
MO Center= 5.2D-01, -2.8D-02, -5.7D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------81
0.908738 9 C pz
90
0.889207 10 C pz
72
-0.824392 8 C pz
134
-0.827195 15 C py
87
-0.711215 10 C s
295
0.702775 53 H s
255
0.685714 33 H s
24
-0.654538 3 C s
52
0.651713 6 C px
96
0.630985 11 C s
Vector 139 Occ=0.000000D+00 E= 3.718232D-01
MO Center= -4.1D-02, -1.1D+00, 2.7D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ ---------------
24
60
71
132
263
1.012414 3 C
-0.808860 7 C
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0.702805 37 H
s
s
py
s
s
105
240
43
135
222
0.883070
-0.791326
-0.769510
-0.732504
-0.673978
12
27
5
15
25
C
N
C
C
C
s
s
px
pz
s
Vector 140 Occ=0.000000D+00 E= 3.740693D-01

MO Center= -3.5D-01, -2.3D+00, -5.5D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------249
1.058981 30 H s
132
0.968239 15 C s
123
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114
0.811665 13 C s
259
-0.615388 35 H s
33
0.607066 4 C s
106
-0.609833 12 C px
24
0.599179 3 C s
69
-0.580897 8 C s
277
0.572641 44 H s
Vector 141 Occ=0.000000D+00 E= 3.820433D-01
MO Center= 1.1D-02, 1.7D-01, 1.4D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------222
1.078157 25 C s
60
0.963595 7 C s
53
-0.932474 6 C py
71
0.883937 8 C py
132
0.876682 15 C s
240
-0.855443 27 N s
69
-0.821515 8 C s
54
-0.689867 6 C pz
135
0.689661 15 C pz
259
0.661722 35 H s
Vector 142 Occ=0.000000D+00 E= 3.863141D-01
MO Center= 3.5D-02, 8.1D-01, 7.0D-02, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------61
1.005354 7 C px
69
0.955205 8 C s
89
-0.862872 10 C py
223
-0.851906 25 C px
168
-0.818884 19 O s
132
-0.738757 15 C s
263
-0.689252 37 H s
80
0.681180 9 C py
133
-0.660593 15 C px
231
0.660210 26 N s
Vector 143 Occ=0.000000D+00 E= 3.912340D-01
MO Center= 5.8D-02, 5.4D-01, 4.3D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------69
1.099568 8 C s
81
0.939386 9 C pz
223
-0.930169 25 C px
168
-0.879944 19 O s
90
0.867169 10 C pz
15
-0.830774 2 C s
295
-0.830857 53 H s
78
0.754563 9 C s
87
-0.757168 10 C s
263
0.739361 37 H s
Vector 144 Occ=0.000000D+00 E= 4.065721D-01
MO Center= -1.5D+00, -2.3D+00, -1.4D-01, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------245
-0.898537 28 H s
107
0.877702 12 C py
247
0.812456 29 H s
15
0.742692 2 C s
53
-0.667428 6 C py
249
-0.619017 30 H s
8
-0.613280 1 C py
35
-0.597012 4 C py
259
-0.584318 35 H s
251
-0.539907 31 H s
Vector 145 Occ=0.000000D+00 E= 4.152974D-01
MO Center= -1.2D+00, -2.1D+00, 6.4D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ ---------------
245
62
105
247
15
-1.383464 28 H s
-0.966142 7 C py
-0.847899 12 C s
0.705112 29 H s
-0.668907 2 C s
6
90
51
26
87
1.262808 1 C s
0.965545 10 C pz
-0.722758 6 C s
-0.682592 3 C py
0.631601 10 C s
Vector 146 Occ=0.000000D+00 E= 4.201199D-01

MO Center= 5.9D-01, -1.4D+00, -1.5D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------114
1.912642 13 C s
54
-1.064002 6 C pz
123
-0.922571 14 C s
126
-0.876497 14 C pz
125
-0.850070 14 C py
62
-0.803820 7 C py
90
0.759270 10 C pz
240
-0.704844 27 N s
61
-0.634598 7 C px
116
-0.613254 13 C py
Vector 147 Occ=0.000000D+00 E= 4.303295D-01
MO Center= -8.7D-02, 1.6D+00, -4.1D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------60
1.948338 7 C s
89
1.444894 10 C py
87
-1.316009 10 C s
80
-1.248020 9 C py
159
-1.090415 18 O s
62
1.059532 7 C py
78
1.063746 9 C s
63
-0.822603 7 C pz
224
0.789797 25 C py
245
-0.741690 28 H s
Vector 148 Occ=0.000000D+00 E= 4.364674D-01
MO Center= -2.5D+00, -2.3D+00, -1.6D-01, r^2= 8.0D+00
----- ------------ ------------------- ------------ --------------293
1.184700 52 H s
106
-0.920466 12 C px
34
0.817348 4 C px
35
-0.785170 4 C py
105
0.786732 12 C s
107
0.759143 12 C py
251
-0.762569 31 H s
15
-0.726891 2 C s
9
0.696793 1 C pz
188
0.659911 21 O py
Vector 149 Occ=0.000000D+00 E= 4.467457D-01
MO Center= -2.0D-01, -9.1D-01, 4.6D-02, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------51
1.841954 6 C s
24
-1.633973 3 C s
60
-1.205467 7 C s
78
-1.193325 9 C s
114
1.174272 13 C s
42
0.998766 5 C s
52
0.990486 6 C px
72
-0.906769 8 C pz
90
-0.822136 10 C pz
6
0.787502 1 C s
Vector 150 Occ=0.000000D+00 E= 4.480988D-01
MO Center= 5.3D-01, -1.6D+00, -3.8D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------114
1.434850 13 C s
123
-1.046311 14 C s
54
1.039425 6 C pz
72
0.884464 8 C pz
125
-0.826273 14 C py
25
-0.797036 3 C px
269
0.789935 40 H s
133
0.764969 15 C px
259
0.740410 35 H s
116
-0.675688 13 C py
Vector 151 Occ=0.000000D+00 E= 4.634782D-01
MO Center= -5.1D-01, -2.3D+00, 1.3D+00, r^2= 1.0D+01
----- ------------ ------------------- ------------ ---------------
24
43
44
7
17
1.106508
-0.735472
0.717315
-0.656778
0.623962
3
5
5
1
2
C
C
C
C
C
s
px
py
px
py
18
261
26
245
263
-0.947677 2 C pz
0.735461 36 H s
0.685489 3 C py
-0.659865 28 H s
0.558044 37 H s
Vector 152 Occ=0.000000D+00 E= 4.772075D-01

MO Center= -1.0D+00, -9.6D-01, 3.9D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------51
1.215477 6 C s
87
-1.196003 10 C s
108
-1.078360 12 C pz
36
-0.990126 4 C pz
33
0.952772 4 C s
15
-0.877140 2 C s
16
-0.858303 2 C px
223
0.859325 25 C px
26
-0.847647 3 C py
168
0.814904 19 O s
Vector 153 Occ=0.000000D+00 E= 4.850900D-01
MO Center= -2.3D-01, 1.7D+00, 6.2D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------87
2.029221 10 C s
223
-1.503968 25 C px
168
-1.485250 19 O s
42
1.255264 5 C s
81
-1.162561 9 C pz
26
-1.043587 3 C py
96
0.981551 11 C s
225
-0.971360 25 C pz
231
-0.908584 26 N s
222
0.845529 25 C s
Vector 154 Occ=0.000000D+00 E= 5.133560D-01
MO Center= -4.4D-01, -1.1D+00, 2.9D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------33
1.428443 4 C s
105
-1.222909 12 C s
26
1.193454 3 C py
43
-1.084750 5 C px
36
-1.029455 4 C pz
87
0.999509 10 C s
42
-0.978555 5 C s
108
-0.881934 12 C pz
51
0.847573 6 C s
16
0.839176 2 C px
-----------------------------------------------------------write
read
awrite
aread
wait
-------------------calls:
6197
15
0
92940
92940
data(b): 3.25e+09 7.86e+06 0.00e+00 4.87e+10
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 = 0.03417229 y =
0.07239557 z = -0.02125249

-----------------17272.966655374883
-543.202257022075
22.789151211458
-543.202257022075
6377.948233028828
-56.045841236966
22.789151211458
-56.045841236966
18374.372850455708
-------------------------------------Atom
----------1 C
6
2 C
6
3 C
6
4 C
6
5 C
6
6 C
6
7 C
6
8 C
6
9 C
6
10 C
6
11 C
6
12 C
6
13 C
6
14 C
6
15 C
6
16 O
8
17 O
8
18 O
8
19 O
8
20 O
8
21 O
8
22 O
8
23 O
8
24 O
8
25 C
6
26 N
7
27 N
7
28 H
1
29 H
1
30 H
1
31 H
1
32 H
1
33 H
1
34 H
1
35 H
1
36 H
1
37 H
1
38 H
1
39 H
1
40 H
1
41 H
1
42 H
1
43 H
1
44 H
1
45 H
1
46 H
1
47 H
1
48 H
1
49 H
1
50 H
1
51 H
1
52 H
1
53 H
1
Charge
-----6.45
5.82
6.03
5.99
5.47
5.94
5.85
5.89
5.49
6.12
6.53
5.94
5.24
6.52
5.96
8.77
8.73
8.62
8.62
8.71
8.76
8.76
8.74
8.77
5.23
7.89
7.86
0.86
0.83
0.84
0.61
0.80
0.80
0.79
0.59
0.62
0.90
0.69
0.52
0.76
0.79
0.71
0.77
0.84
0.51
0.76
0.54
0.78
0.77
0.80
0.70
0.89
0.82
Shell Charges
------------------------------------------------------2.00 0.61 2.08 0.59 1.17
2.00 0.65 1.93 0.61 0.63
2.00 0.64 2.03 0.67 0.69
2.00 0.66 1.91 0.65 0.77
2.00 0.68 1.91 0.49 0.39
2.00 0.65 2.01 0.64 0.64
2.00 0.65 1.99 0.64 0.58
2.00 0.68 1.89 0.68 0.63
2.00 0.77 1.86 0.40 0.46
2.00 0.64 2.06 0.68 0.74
2.00 0.65 2.13 0.73 1.02
2.00 0.67 1.99 0.60 0.68
2.00 0.74 1.90 0.25 0.34
2.00 0.65 2.12 0.72 1.03
2.00 0.67 1.99 0.63 0.68
2.00 0.87 2.87 1.09 1.94
2.00 0.88 2.84 1.10 1.91
2.00 0.89 2.90 1.03 1.79
2.00 0.90 2.85 1.08 1.79
2.00 0.90 2.84 1.09 1.89
2.00 0.89 2.86 1.05 1.96
2.00 0.89 2.84 1.06 1.97
2.00 0.89 2.87 1.05 1.93
2.00 0.89 2.86 1.07 1.95
2.00 0.75 1.92 0.24 0.33
2.00 0.74 2.55 0.93 1.68
2.00 0.74 2.55 0.90 1.67
0.53 0.34
0.55 0.28
0.55 0.29
0.51 0.10
0.53 0.27
0.53 0.27
0.53 0.26
0.48 0.11
0.52 0.10
0.55 0.35
0.53 0.16
0.44 0.09
0.54 0.22
0.54 0.25
0.53 0.17
0.54 0.23
0.56 0.29
0.44 0.07
0.54 0.22
0.49 0.06
0.52 0.25
0.52 0.25
0.53 0.27
0.52 0.18
0.55 0.34
0.54 0.28

------------------------------------------------
L
0
x y z
- - 0 0 0
total
----0.000000
open
---0.000000
nuclear
------208.000000
1
1
1
1 0 0
0 1 0
0 0 1
1.654213
6.939347
-0.215070
0.000000
0.000000
0.000000
6.763514
10.969187
-2.638271
2
2
2
2
2
2
2
1
1
0
0
0
-150.300142
-3.927518
-0.335097
-116.133201
12.180375
-120.319155
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
2038.791653
309.999872
-18.130132
7943.013662
93.081015
1468.370548
0
1
0
2
1
0
0
0
1
0
1
2
6197 records with
0 large values
Line search:
new step= 1.30
-------Step 3
No.
---1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
Tag
Charge
X
Y
Z
---------------- ---------- -------------- -------------- -------------C
6.0000
-1.71079994
-3.64559042
1.06050440
C
6.0000
-0.68293430
-3.30352276
2.08683259
C
6.0000
0.32518773
-2.34778283
1.35609164
C
6.0000
-2.35169625
-2.57275852
0.30547457
C
6.0000
-0.57155895
-1.24116751
0.78425813
C
6.0000
-0.20411484
0.96123350
-0.25280089
C
6.0000
0.20787650
2.02443349
0.76299327
C
6.0000
0.52392182
1.09252721
-1.61294290
C
6.0000
-0.01984197
3.51636137
-1.28941382
C
6.0000
-0.17419785
3.42317295
0.20076054
C
6.0000
0.67576341
6.71676163
1.75929677
C
6.0000
-3.06524802
-3.01862595
-0.99693199
C
6.0000
2.29883614
-2.94276239
-0.17598788
C
6.0000
2.80400752
-3.95779941
-1.15553817
C
6.0000
0.33014434
0.10586513
-2.82771555
O
8.0000
0.36552870
-0.26268186
0.22238706
O
8.0000
-1.36350939
-1.55527137
-0.32144818
O
8.0000
0.17352708
2.53471121
-2.02501279
O
8.0000
-1.12084032
5.82676369
0.39231973
O
8.0000
2.94799528
-1.90602182
0.15194117
O
8.0000
-4.03123974
-1.97999415
-1.38576855
O
8.0000
1.64547587
-0.55079400
-2.69504517
O
8.0000
0.00917349
-4.51860590
2.52482681
O
8.0000
1.64728584
2.04934261
0.91560891
C
6.0000
-0.05662639
5.68518829
0.96483744
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
7.0000
7.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
0.56789526
1.05715155
-2.15712690
-3.61652735
-2.37456663
-3.62700060
2.88955711
2.19097967
3.79403920
0.37509974
0.83989835
-0.93785567
-0.13107344
1.80060763
-0.55176870
0.25462098
1.58001645
-1.28104067
-1.14791278
1.85102784
-0.33758893
1.41914366
0.89681946
0.04350436
1.61050033
-1.24748046
-3.06428327
1.03106699
4.46890548
-3.08276768
-4.61354847
-3.93361498
-3.24562763
-1.25988754
-4.94293356
-3.98563054
-3.64677985
-3.77621788
-4.21953529
-2.76943677
4.43205672
-0.82766449
-0.51531134
0.62559904
1.16871922
1.00630673
-0.79602136
1.07895630
1.87180879
4.14328835
7.55772455
7.02470509
6.38931816
3.54783433
-1.87652915
-1.87688171
Atomic Mass
----------C
O
N
H
12.000000
15.994910
14.003070
1.007825
2823.9428911896

---------------------------X
Y
Z
---------------- ---------------- ---------------6.8738261570
11.9741565272
-3.1831804220
NWChem SCF Module
-----------------
ao basis
functions
atoms
closed shells
open shells
charge
wavefunction
input vectors
output vectors
=
=
=
=
=
=
=
=
=
"ao basis"
295
53
104
0
0.00
RHF
./NoName.movecs
./NoName.movecs
0.88095183
0.34988326
1.09258082
-0.79487309
-1.79585861
-1.00360984
-0.71570593
-2.04497694
-1.45210192
0.09279976
2.73095522
3.02116514
-1.83698728
-1.69354573
-2.85448555
-3.77533005
-1.45607760
-0.38146121
1.59664375
0.90775621
1.69077526
1.25074762
1.11485243
2.58207717
2.18752269
0.34525402
0.80581711
2.02897349
use symmetry
= F
symmetry adapt = F
-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C
6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
H
6-31G
2
2 2s
5316.4s
5316.6s

:
1.000E-04
30
1.000E-07
---------------------------------------------Integral file
= ./NoName.aoints.0
= 65536
=
0
=
16
64

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1402.7347994715 2.55D-01 2.02D-02 1357.9
2
-1402.7405873240 1.91D-02 1.53D-03 1370.3
3
-1402.7406471952 1.82D-04 3.21D-05 1393.5
4
-1402.7406472028 5.46D-06 6.59D-07 1413.1
Final RHF results
-----------------Total SCF
One-electron
Two-electron
Nuclear repulsion
energy
energy
energy
energy
= -1402.740647202839
= -7540.246336866294
= 3313.562798473808
= 2823.942891189648
Time for solution =

Final eigenvalues
----------------1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
1
-20.7608
-20.6351
-20.6133
-20.6016
-20.5859
-20.5512
-20.5168
-20.5070
-20.5033
-15.6627
-15.5529
-11.5024
-11.4397
-11.3970
-11.3863
-11.3791
-11.3701
-11.3551
-11.3520
-11.3380
-11.2880
-11.2589
-11.2555
-11.2516
-11.2382
-11.2223
-11.0884
-1.6073
-1.4834
-1.4562
-1.4265
-1.3613
-1.3553
-1.3500
-1.3297
-1.3268
-1.3186
-1.2045
-1.1589
-1.1546
-1.0738
-1.0441
-1.0154
-1.0011
-0.9920
-0.9630
-0.9466
-0.8947
-0.8853
-0.8572
-0.8494
-0.8403
130.7s
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
-0.8107
-0.7933
-0.7868
-0.7702
-0.7595
-0.7427
-0.7312
-0.7269
-0.7146
-0.6925
-0.6886
-0.6843
-0.6736
-0.6662
-0.6514
-0.6489
-0.6464
-0.6357
-0.6246
-0.6237
-0.6153
-0.6060
-0.6027
-0.5997
-0.5952
-0.5888
-0.5755
-0.5717
-0.5643
-0.5557
-0.5522
-0.5480
-0.5340
-0.5328
-0.5226
-0.5131
-0.5109
-0.4976
-0.4948
-0.4853
-0.4753
-0.4733
-0.4704
-0.4679
-0.4447
-0.4322
-0.4172
-0.4039
-0.4027
-0.3938
-0.3523
-0.1793
-0.0128
0.1219
0.1460
0.1595
0.1838
0.1899
0.1922
0.2081
113
114
0.2179
0.2233
-------------------------------------
Vector
Bfn.
----168
218
Vector
Bfn.
----141
213
Vector
Bfn.
----213
141
150
Vector
Bfn.
----195
190
Vector
Bfn.
----177
110
Vector
Bfn.
----150
186
182
195
Vector
Bfn.
----204
186
Vector
29 Occ=2.000000D+00 E=-1.483396D+00
MO Center= -6.1D-01, 5.6D+00, 6.0D-01, r^2= 1.0D+00
------------ ------------------- ------------ --------------0.411131 19 O s
164
0.377448 19 O s
0.256621 25 C s
163
-0.175347 19 O s
30 Occ=2.000000D+00 E=-1.456242D+00
MO Center= 4.6D-01, 5.7D-01, 4.0D-01, r^2= 3.1D+00
------------ ------------------- ------------ --------------0.354361 16 O s
137
0.295091 16 O s
0.284661 24 O s
209
0.248259 24 O s
31 Occ=2.000000D+00 E=-1.426455D+00
MO Center= 7.2D-01, 9.5D-01, 5.9D-01, r^2= 3.9D+00
------------ ------------------- ------------ --------------0.392794 24 O s
209
0.341593 24 O s
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137
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208
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32 Occ=2.000000D+00 E=-1.361290D+00
MO Center= 1.2D+00, -5.1D-01, -2.3D+00, r^2= 2.2D+00
------------ ------------------- ------------ --------------0.472683 22 O s
191
0.411380 22 O s
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33 Occ=2.000000D+00 E=-1.355307D+00
MO Center= 2.1D+00, -2.3D+00, 1.2D-01, r^2= 2.7D+00
------------ ------------------- ------------ --------------0.396926 20 O s
173
0.351179 20 O s
0.243170 13 C s
172
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34 Occ=2.000000D+00 E=-1.350042D+00
MO Center= -1.1D+00, -1.4D+00, -5.1D-01, r^2= 5.9D+00
------------ ------------------- ------------ --------------0.347014 17 O s
146
0.282450 17 O s
0.222503 21 O s
141
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0.206502 21 O s
137
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0.151903 22 O s
35 Occ=2.000000D+00 E=-1.329711D+00
MO Center= -1.5D+00, -3.1D+00, 7.7D-01, r^2= 9.2D+00
------------ ------------------- ------------ --------------0.344772 23 O s
200
0.311119 23 O s
-0.307284 21 O s
182
-0.277842 21 O s
36 Occ=2.000000D+00 E=-1.326811D+00
MO Center= -1.5D+00, -2.9D+00, 6.8D-01, r^2= 8.8D+00

----- ------------ --------------204
0.330228 23 O s
200
0.299016 23 O s
150
-0.215320 17 O s
Vector
Bfn.
----231
168
83
Vector
Bfn.
----240
177
235
Vector
Bfn.
----87
231
213
Vector
Bfn.
----65
69
Vector
Bfn.
----96
91
Vector
Bfn.
----20
119
Vector
Bfn.
----60
132
69
Vector

----- ------------ --------------186
0.298441 21 O s
182
0.267038 21 O s
146
-0.172450 17 O s
37 Occ=2.000000D+00 E=-1.318610D+00
MO Center= 2.5D-01, 4.4D+00, 6.8D-01, r^2= 2.1D+00
------------ ------------------- ------------ --------------0.428261 26 N s
227
0.336752 26 N s
-0.205946 19 O s
164
-0.184659 19 O s
0.175324 10 C s
226
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38 Occ=2.000000D+00 E=-1.204534D+00
MO Center= 1.2D+00, -2.8D+00, 4.4D-01, r^2= 2.1D+00
------------ ------------------- ------------ --------------0.415253 27 N s
236
0.343127 27 N s
-0.218508 20 O s
173
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20
0.159902 3 C s
39 Occ=2.000000D+00 E=-1.158873D+00
MO Center= 9.3D-02, 3.1D+00, 2.8D-01, r^2= 4.4D+00
------------ ------------------- ------------ --------------0.222620 10 C s
83
0.214260 10 C s
-0.180633 26 N s
56
0.168784 7 C s
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40 Occ=2.000000D+00 E=-1.154571D+00
MO Center= 2.8D-01, 1.7D+00, -1.2D+00, r^2= 4.1D+00
------------ ------------------- ------------ --------------0.262342 8 C s
157
-0.222350 18 O py
0.219729 8 C s
74
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41 Occ=2.000000D+00 E=-1.073764D+00
MO Center= 4.5D-01, 5.3D+00, 1.1D+00, r^2= 7.2D+00
------------ ------------------- ------------ --------------0.309135 11 C s
92
0.307124 11 C s
-0.161390 11 C s
42 Occ=2.000000D+00 E=-1.044116D+00
MO Center= 6.7D-01, -2.1D+00, 5.7D-01, r^2= 8.6D+00
------------ ------------------- ------------ --------------0.200971 3 C s
24
0.197562 3 C s
-0.153640 14 C s
43 Occ=2.000000D+00 E=-1.015414D+00
MO Center= 4.3D-03, 1.3D+00, -5.3D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.183492 7 C s
87
-0.176844 10 C s
-0.167872 15 C s
128
-0.160265 15 C s
-0.151307 8 C s
44 Occ=2.000000D+00 E=-1.001143D+00
MO Center= -1.4D+00, -1.2D+00, -8.3D-03, r^2= 9.8D+00

----- ------------ ------------------- ------------ --------------29
0.223888 4 C s
33
0.215950 4 C s
60
-0.162771 7 C s
101
0.151489 12 C s
Vector
Bfn.
----123
240
Vector
Bfn.
----51
87
47
Vector
Bfn.
----132
60
Vector
Bfn.
----229
218
Vector
Bfn.
----105
101
Vector
Bfn.
----76
60
158
264
Vector
Bfn.
----42
150
237
Vector
45 Occ=2.000000D+00 E=-9.920454D-01
MO Center= 1.7D+00, -2.7D+00, -4.8D-01, r^2= 8.9D+00
------------ ------------------- ------------ --------------0.305896 14 C s
119
0.292494 14 C s
-0.159122 27 N s
118
-0.154112 14 C s
46 Occ=2.000000D+00 E=-9.630144D-01
MO Center= -3.0D-01, 6.9D-01, -2.5D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.238930 6 C s
141
-0.169992 16 O s
-0.163849 10 C s
159
-0.163557 18 O s
0.151926 6 C s
47 Occ=2.000000D+00 E=-9.466199D-01
MO Center= 3.2D-01, 9.8D-01, -1.8D+00, r^2= 5.3D+00
------------ ------------------- ------------ --------------0.300724 15 C s
128
0.276739 15 C s
0.195585 7 C s
48 Occ=2.000000D+00 E=-8.946882D-01
MO Center= -2.0D-01, 2.2D+00, 7.1D-01, r^2= 1.6D+01
------------ ------------------- ------------ --------------0.237067 26 N py
228
-0.194521 26 N px
0.162556 25 C s
49 Occ=2.000000D+00 E=-8.853381D-01
MO Center= -7.7D-01, -1.9D-01, 3.8D-01, r^2= 1.6D+01
------------ ------------------- ------------ ---------------0.185102 12 C s
15
0.183138 2 C s
-0.169809 12 C s
228
-0.167572 26 N px
50 Occ=2.000000D+00 E=-8.571587D-01
MO Center= 2.2D-01, 2.0D+00, -9.9D-01, r^2= 5.6D+00
------------ ------------------- ------------ --------------0.231915 9 C py
69
0.209358 8 C s
0.207812 7 C s
51
-0.187245 6 C s
-0.174287 18 O pz
66
0.161313 8 C px
0.150286 38 H s
51 Occ=2.000000D+00 E=-8.493653D-01
MO Center= -6.9D-02, -1.7D+00, 3.7D-01, r^2= 8.7D+00
------------ ------------------- ------------ --------------0.224887 5 C s
24
-0.191946 3 C s
-0.177103 17 O s
38
0.166457 5 C s
0.155193 27 N px
52 Occ=2.000000D+00 E=-8.403064D-01
MO Center= 5.1D-02, 2.7D+00, -7.8D-01, r^2= 6.0D+00

----- ------------ ------------------- ------------ --------------158
0.298262 18 O pz
76
-0.241635 9 C py
51
-0.177362 6 C s
162
0.164163 18 O pz
Vector
Bfn.
----33
15
11
Vector
Bfn.
----157
86
76
69
53 Occ=2.000000D+00 E=-8.107033D-01
MO Center= -1.7D+00, -2.6D+00, 2.5D-01, r^2= 7.4D+00
------------ ------------------- ------------ --------------0.247233 4 C s
105
-0.233323 12 C s
-0.203571 2 C s
101
-0.183616 12 C s
-0.168987 2 C s
29
0.168412 4 C s
54 Occ=2.000000D+00 E=-7.932669D-01
MO Center= 2.3D-01, 2.5D+00, -4.8D-01, r^2= 8.0D+00
------------ ------------------- ------------ --------------0.276575 18 O py
77
-0.200264 9 C pz
0.199732 10 C pz
161
0.197531 18 O py
-0.173898 9 C py
228
-0.170760 26 N px
0.166325 8 C s
78
-0.159538 9 C s
Vector
55 Occ=2.000000D+00 E=-7.868480D-01
MO Center= 3.4D-01, -1.6D+00, 4.3D-01, r^2= 9.0D+00
----- ------------ ------------------- ------------ --------------237
0.226098 27 N px
Vector
56 Occ=2.000000D+00 E=-7.702058D-01
MO Center= 3.1D-01, 1.4D+00, 1.9D-02, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------156
0.184878 18 O px
Vector
Bfn.
----84
228
57
Vector
Bfn.
----220
93
Vector
Bfn.
----211
238
Vector
57 Occ=2.000000D+00 E=-7.594831D-01
MO Center= 3.6D-01, 3.0D+00, 3.8D-01, r^2= 5.6D+00
------------ ------------------- ------------ --------------0.204075 10 C px
211
0.197599 24 O py
-0.173781 26 N px
230
-0.164126 26 N pz
0.156538 7 C px
58 Occ=2.000000D+00 E=-7.427499D-01
MO Center= -2.5D-02, 3.0D+00, 5.7D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.200160 25 C py
222
0.162842 25 C s
-0.150393 11 C px
59 Occ=2.000000D+00 E=-7.312110D-01
MO Center= -2.5D-01, -2.1D-01, 4.6D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.134762 24 O py
156
-0.131493 18 O px
-0.123732 27 N py
6
-0.122093 1 C s
60 Occ=2.000000D+00 E=-7.268586D-01
MO Center= -1.4D-01, 8.2D-01, -1.9D-01, r^2= 7.7D+00
----- ------------ --------------48

0.233187 6 C px
160
-0.155500 18 O px
Vector
Bfn.
----59
156
212
Vector
Bfn.
----139
143
Vector
Bfn.
----156
221
Vector
Bfn.
----129
156
----- ------------ --------------156

-0.213526 18 O px
61 Occ=2.000000D+00 E=-7.146137D-01
MO Center= 1.8D-01, 2.9D+00, 1.8D-01, r^2= 7.2D+00
------------ ------------------- ------------ --------------0.213803 7 C pz
165
0.156612 19 O px
-0.153237 18 O px
158
0.152843 18 O pz
0.151789 24 O pz
62 Occ=2.000000D+00 E=-6.925000D-01
MO Center= -1.4D-01, -4.7D-02, 3.2D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.211988 16 O py
49
-0.191317 6 C py
0.151302 16 O py
63 Occ=2.000000D+00 E=-6.885757D-01
MO Center= 2.7D-01, 2.9D+00, -5.5D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.221382 18 O px
160
0.170543 18 O px
0.163847 25 C pz
64 Occ=2.000000D+00 E=-6.843191D-01
MO Center= 4.7D-01, 2.1D+00, -7.6D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.181222 15 C px
194
-0.181351 22 O pz
-0.162602 18 O px
Vector
65 Occ=2.000000D+00 E=-6.735828D-01
MO Center= 1.2D+00, -2.2D+00, -3.6D-01, r^2= 9.5D+00
----- ------------ ------------------- ------------ --------------121
0.163274 14 C py
Vector
Bfn.
----194
68
Vector
Bfn.
----165
168
166
Vector
66 Occ=2.000000D+00 E=-6.661727D-01
MO Center= 5.6D-01, 2.0D+00, -6.0D-01, r^2= 1.6D+01
------------ ------------------- ------------ --------------0.226861 22 O pz
95
0.177142 11 C pz
-0.173503 8 C pz
131
0.151554 15 C pz
67 Occ=2.000000D+00 E=-6.514475D-01
MO Center= -1.5D-01, 4.1D+00, 4.9D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.298801 19 O px
219
-0.232376 25 C px
-0.203330 19 O s
221
-0.175084 25 C pz
-0.168456 19 O py
169
0.168711 19 O px
68 Occ=2.000000D+00 E=-6.488944D-01
MO Center= -1.2D+00, -9.0D-01, 3.3D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------41
0.188626 5 C pz
Vector
69 Occ=2.000000D+00 E=-6.464189D-01
MO Center= 8.5D-01, -1.5D+00, -4.1D-02, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------111
0.190226 13 C px
175
-0.165979 20 O py
Vector
Bfn.
----201
204
205
70 Occ=2.000000D+00 E=-6.357160D-01
MO Center= 2.0D-01, -2.5D+00, 1.2D+00, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.294915 23 O px
260
0.179958 36 H s
-0.166424 23 O s
23
0.161494 3 C pz
0.161678 23 O px
13
0.157017 2 C py
Vector
71 Occ=2.000000D+00 E=-6.245592D-01
MO Center= 5.2D-01, 1.2D+00, -8.6D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------192
0.191927 22 O px
131
-0.153127 15 C pz
Vector
Bfn.
----184
250
Vector
Bfn.
----192
131
196
Vector
Bfn.
----210
57
72 Occ=2.000000D+00 E=-6.236703D-01
MO Center= -1.1D+00, -5.1D-02, -2.5D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.243041 21 O py
210
-0.172253 24 O px
0.155795 31 H s
73 Occ=2.000000D+00 E=-6.152542D-01
MO Center= -3.1D-01, 6.1D-01, -1.2D+00, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.225823 22 O px
184
0.192956 21 O py
-0.187064 15 C pz
130
0.183056 15 C py
0.155579 22 O px
270
0.155718 41 H s
74 Occ=2.000000D+00 E=-6.059894D-01
MO Center= 5.4D-01, 1.3D+00, 3.7D-01, r^2= 1.8D+01
------------ ------------------- ------------ --------------0.223369 24 O px
214
0.170847 24 O px
-0.158580 7 C px
93
-0.158722 11 C px
Vector
75 Occ=2.000000D+00 E=-6.027059D-01
MO Center= 8.1D-01, 7.6D-01, 3.4D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------112
0.160108 13 C py
93
0.152495 11 C px
Vector
76 Occ=2.000000D+00 E=-5.997464D-01
MO Center= 1.4D+00, -7.4D-01, -5.2D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------122
0.183430 14 C pz
121
-0.150861 14 C py
Vector
77 Occ=2.000000D+00 E=-5.951501D-01
MO Center= 9.8D-01, 1.0D+00, -7.0D-03, r^2= 2.3D+01
----- ------------ ------------------- ------------ --------------94
0.191353 11 C py
Vector
Bfn.
----210
50
Vector
Bfn.
----14
120
Vector
Bfn.
----167
162
77
Vector
Bfn.
----185
189
Vector
Bfn.
----138
149
Vector
Bfn.
----183
187
Vector
Bfn.
----48
58
Vector
Bfn.
----120
121
175
237
Vector
78 Occ=2.000000D+00 E=-5.887753D-01
MO Center= 7.4D-02, 5.4D-01, -3.2D-02, r^2= 1.8D+01
------------ ------------------- ------------ --------------0.141279 24 O px
139
0.138367 16 O py
0.135539 6 C pz
158
0.135183 18 O pz
79 Occ=2.000000D+00 E=-5.754874D-01
MO Center= 3.3D-02, -2.7D+00, 7.9D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.262629 2 C pz
203
0.204100 23 O pz
0.177327 14 C px
240
0.156495 27 N s
80 Occ=2.000000D+00 E=-5.717140D-01
MO Center= -4.1D-02, 4.0D+00, 2.0D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.210730 19 O pz
158
-0.190280 18 O pz
-0.162339 18 O pz
95
-0.161055 11 C pz
0.151786 9 C pz
171
0.151960 19 O pz
81 Occ=2.000000D+00 E=-5.642662D-01
MO Center= -1.0D+00, -1.9D+00, -6.7D-02, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.225645 21 O pz
104
0.156985 12 C pz
0.153557 21 O pz
201
0.150104 23 O px
82 Occ=2.000000D+00 E=-5.556587D-01
MO Center= -4.4D-01, -7.7D-01, -1.1D-01, r^2= 8.5D+00
------------ ------------------- ------------ --------------0.315729 16 O px
142
0.247122 16 O px
0.197565 17 O pz
49
0.165913 6 C py
83 Occ=2.000000D+00 E=-5.521747D-01
MO Center= -1.1D+00, -2.2D+00, 1.5D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.222050 21 O px
12
-0.171133 2 C px
0.162254 21 O px
148
0.157167 17 O py
84 Occ=2.000000D+00 E=-5.479582D-01
MO Center= -3.4D-01, 1.6D-01, -3.9D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.214636 6 C px
66
-0.166476 8 C px
-0.156465 7 C py
85 Occ=2.000000D+00 E=-5.339665D-01
MO Center= 2.2D+00, -2.9D+00, -3.7D-01, r^2= 8.5D+00
------------ ------------------- ------------ --------------0.272321 14 C px
256
0.222975 34 H s
0.184969 14 C py
257
0.168577 34 H s
0.154886 20 O py
212
-0.155147 24 O pz
0.150330 27 N px
86 Occ=2.000000D+00 E=-5.327631D-01
MO Center= 8.3D-01, 1.0D+00, 4.3D-01, r^2= 9.4D+00

----- ------------ ------------------- ------------ --------------212
0.433554 24 O pz
216
0.353078 24 O pz
Vector
Bfn.
----194
198
69
Vector
Bfn.
----202
24
Vector
Bfn.
----238
242
175
Vector
Bfn.
----202
206
Vector
Bfn.
----166
231
96
229
224
Vector
Bfn.
----193
192
69
Vector
Bfn.
----193
202
4
87 Occ=2.000000D+00 E=-5.226080D-01
MO Center= 5.5D-01, -1.5D+00, -7.5D-01, r^2= 9.6D+00
------------ ------------------- ------------ --------------0.220031 22 O pz
140
-0.190044 16 O pz
0.173305 22 O pz
192
-0.169956 22 O px
-0.159224 8 C s
144
-0.159108 16 O pz
88 Occ=2.000000D+00 E=-5.131306D-01
MO Center= -1.2D+00, -2.4D+00, 2.4D-01, r^2= 9.2D+00
------------ ------------------- ------------ --------------0.190193 23 O py
103
0.186975 12 C py
-0.162086 3 C s
89 Occ=2.000000D+00 E=-5.109145D-01
MO Center= 2.8D-01, -1.7D+00, -6.0D-01, r^2= 9.3D+00
------------ ------------------- ------------ --------------0.201072 27 N py
183
-0.178065 21 O px
0.160765 27 N py
194
0.157625 22 O pz
0.153023 20 O py
90 Occ=2.000000D+00 E=-4.976261D-01
MO Center= 8.9D-01, -2.9D+00, 2.5D-01, r^2= 9.4D+00
------------ ------------------- ------------ --------------0.234280 23 O py
239
-0.184080 27 N pz
0.176280 23 O py
176
-0.155133 20 O pz
91 Occ=2.000000D+00 E=-4.947743D-01
MO Center= -6.4D-01, 5.6D+00, 6.0D-01, r^2= 3.4D+00
------------ ------------------- ------------ --------------0.538525 19 O py
170
0.401648 19 O py
0.339518 26 N s
233
0.190423 26 N py
-0.172287 11 C s
222
-0.167257 25 C s
0.155114 26 N py
167
0.152062 19 O pz
0.150735 25 C py
92 Occ=2.000000D+00 E=-4.853455D-01
MO Center= 6.0D-01, -7.2D-01, -1.6D+00, r^2= 7.3D+00
------------ ------------------- ------------ --------------0.367161 22 O py
197
0.294125 22 O py
0.234654 22 O px
196
0.183498 22 O px
-0.179363 8 C s
140
-0.172158 16 O pz
93 Occ=2.000000D+00 E=-4.752879D-01
MO Center= 1.2D-01, -1.7D+00, -1.1D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.244173 22 O py
197
0.198448 22 O py
-0.161130 23 O py
176
-0.156803 20 O pz
0.152534 1 C py
Vector
Bfn.
----193
140
68
Vector
Bfn.
----147
140
4
234
230
Vector
Bfn.
----230
167
228
233
Vector
Bfn.
----202
206
185
4
Vector
Bfn.
----147
151
148
187
152
Vector
Bfn.
----183
203
189
207
152
94 Occ=2.000000D+00 E=-4.733397D-01
MO Center= 2.0D-01, -6.3D-01, -6.2D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.304526 22 O py
197
0.247261 22 O py
0.201266 16 O pz
144
0.177370 16 O pz
0.174615 8 C pz
194
0.164408 22 O pz
95 Occ=2.000000D+00 E=-4.703870D-01
MO Center= -9.1D-01, -7.3D-01, 1.7D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.221020 17 O px
149
-0.195206 17 O pz
0.193114 16 O pz
151
0.174892 17 O px
0.162402 1 C py
31
-0.162163 4 C py
0.161801 26 N pz
153
-0.160592 17 O pz
0.158242 26 N pz
96 Occ=2.000000D+00 E=-4.679213D-01
MO Center= -1.9D-01, 3.1D+00, 4.4D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.323780 26 N pz
234
0.322953 26 N pz
-0.263904 19 O pz
171
-0.213727 19 O pz
-0.178564 26 N px
232
-0.177500 26 N px
-0.152421 26 N py
97 Occ=2.000000D+00 E=-4.447471D-01
MO Center= -1.5D+00, -2.7D+00, 5.0D-01, r^2= 6.9D+00
------------ ------------------- ------------ --------------0.240183 23 O py
32
0.205203 4 C pz
0.200918 23 O py
149
-0.178789 17 O pz
0.167034 21 O pz
13
-0.166147 2 C py
0.151789 1 C py
98 Occ=2.000000D+00 E=-4.321950D-01
MO Center= -1.5D+00, -2.6D+00, 4.6D-01, r^2= 6.5D+00
------------ ------------------- ------------ --------------0.272598 17 O px
24
-0.225112 3 C s
0.226103 17 O px
203
-0.217921 23 O pz
-0.213860 17 O py
183
-0.208173 21 O px
-0.175483 21 O px
207
-0.176109 23 O pz
-0.173507 17 O py
99 Occ=2.000000D+00 E=-4.172291D-01
MO Center= -2.1D+00, -2.8D+00, -5.2D-02, r^2= 8.3D+00
------------ ------------------- ------------ --------------0.275774 21 O px
185
-0.254426 21 O pz
-0.233382 23 O pz
187
0.227685 21 O px
-0.209763 21 O pz
148
-0.195046 17 O py
-0.185884 23 O pz
102
-0.184943 12 C px
-0.164040 17 O py
Vector 100 Occ=2.000000D+00 E=-4.039434D-01

MO Center= 2.4D-01, -2.7D+00, 6.5D-01, r^2= 7.8D+00
----- ------------ --------------174

0.286450 20 O px
203
-0.209700 23 O pz
22
0.178395 3 C py
207
-0.173193 23 O pz
152
0.163298 17 O py
----- ------------ --------------178

0.217731 20 O px
148
0.194778 17 O py
240
0.178468 27 N s
175
-0.166234 20 O py
Vector 101 Occ=2.000000D+00 E=-4.026882D-01

MO Center= 5.9D-01, -2.5D+00, 8.8D-02, r^2= 9.7D+00
----- ------------ ------------------- ------------ --------------176
-0.303574 20 O pz
174
0.290216 20 O px
180
-0.230857 20 O pz
185
0.223661 21 O pz
240
0.216263 27 N s
178
0.214334 20 O px
241
0.202777 27 N px
189
0.189142 21 O pz
123
-0.168667 14 C s
104
-0.151794 12 C pz
Vector 102 Occ=2.000000D+00 E=-3.938042D-01
MO Center= -7.3D-01, -3.1D+00, 9.7D-01, r^2= 8.0D+00
----- ------------ ------------------- ------------ --------------203
0.350317 23 O pz
207
0.288938 23 O pz
185
-0.224837 21 O pz
14
-0.192580 2 C pz
189
-0.190295 21 O pz
176
-0.186513 20 O pz
Vector 103 Occ=2.000000D+00 E=-3.522793D-01
MO Center= 1.2D+00, -2.5D+00, 4.7D-01, r^2= 3.6D+00
----- ------------ ------------------- ------------ --------------243
0.325154 27 N pz
239
0.305092 27 N pz
242
-0.274316 27 N py
238
-0.271278 27 N py
176
-0.226669 20 O pz
180
-0.203434 20 O pz
174
-0.189803 20 O px
178
-0.163014 20 O px
175
0.161879 20 O py
Vector 104 Occ=2.000000D+00 E=-1.792866D-01
MO Center= -1.5D+00, -3.4D+00, 9.8D-01, r^2= 2.6D+00
----- ------------ ------------------- ------------ --------------9
-0.354705 1 C pz
7
0.352566 1 C px
5
-0.327818 1 C pz
3
0.325877 1 C px
293
0.238452 52 H s
263
0.226433 37 H s
6
0.186826 1 C s
259
0.155841 35 H s
Vector 105 Occ=0.000000D+00 E=-1.277113D-02
MO Center= 2.2D-02, 3.3D+00, -1.3D+00, r^2= 2.0D+00
----- ------------ ------------------- ------------ --------------79
0.641988 9 C px
75
0.482105 9 C px
160
-0.410046 18 O px
156
-0.321733 18 O px
231
-0.246660 26 N s
291
0.203943 51 H s
60
-0.180802 7 C s
90
0.162029 10 C pz
Vector 106 Occ=0.000000D+00 E= 1.219139D-01
MO Center= -1.4D-01, 5.7D+00, 9.2D-01, r^2= 2.9D+00
----- ------------ ------------------- ------------ --------------225
0.532076 25 C pz
287
-0.493437 49 H s
285
0.480943 48 H s
221
0.397140 25 C pz
78
-0.390178 9 C s
171
-0.366363 19 O pz
223
167
-0.317097 25 C px
-0.250702 19 O pz
234
51
-0.277821 26 N pz
-0.245755 6 C s
Vector 107 Occ=0.000000D+00 E= 1.460104D-01

MO Center= -4.3D-02, 1.6D+00, -8.7D-01, r^2= 6.3D+00
----- ------------ ------------------- ------------ --------------159
0.870454 18 O s
291
-0.671874 51 H s
60
0.635924 7 C s
281
-0.575804 46 H s
71
-0.553301 8 C py
275
-0.510471 43 H s
78
-0.375889 9 C s
87
0.363288 10 C s
52
-0.332446 6 C px
81
0.306753 9 C pz
Vector 108 Occ=0.000000D+00 E= 1.595409D-01
MO Center= -4.0D-01, 2.2D+00, -5.2D-01, r^2= 8.3D+00
----- ------------ ------------------- ------------ --------------265
0.995680 38 H s
291
0.824746 51 H s
275
0.715665 43 H s
87
-0.671653 10 C s
51
-0.649201 6 C s
60
-0.648242 7 C s
281
0.629289 46 H s
80
-0.474722 9 C py
88
0.443492 10 C px
78
-0.415879 9 C s
Vector 109 Occ=0.000000D+00 E= 1.837553D-01
MO Center= 1.5D+00, 1.9D+00, 7.1D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------96
0.992439 11 C s
283
-0.794896 47 H s
231
0.782241 26 N s
213
0.650803 24 O s
289
-0.634140 50 H s
279
-0.525390 45 H s
285
-0.435962 48 H s
287
-0.371933 49 H s
273
-0.368386 42 H s
61
-0.362137 7 C px
Vector 110 Occ=0.000000D+00 E= 1.898709D-01
MO Center= 8.0D-01, 2.2D+00, -3.9D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------265
1.365125 38 H s
78
-0.972679 9 C s
96
-0.866088 11 C s
80
-0.697151 9 C py
289
0.550417 50 H s
283
0.474567 47 H s
287
0.373694 49 H s
275
-0.369483 43 H s
285
0.359576 48 H s
231
-0.337370 26 N s
Vector 111 Occ=0.000000D+00 E= 1.922140D-01
MO Center= 6.2D-01, 1.5D+00, -4.8D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------265
1.121847 38 H s
78
-0.870649 9 C s
275
-0.692537 43 H s
96
0.681564 11 C s
80
-0.667467 9 C py
87
0.647334 10 C s
291
-0.440930 51 H s
52
-0.420047 6 C px
231
0.406321 26 N s
289
-0.395266 50 H s
Vector 112 Occ=0.000000D+00 E= 2.080525D-01
MO Center= 1.4D+00, 1.6D+00, 3.7D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------96
1.061186 11 C s
273
0.806206 42 H s
279
0.684071 45 H s
213
-0.673591 24 O s
289
-0.643569 50 H s
69
-0.637266 8 C s
287
70
-0.495499 49 H s
-0.472162 8 C px
285
60
-0.486176 48 H s
0.365441 7 C s
Vector 113 Occ=0.000000D+00 E= 2.179371D-01

MO Center= -8.6D-01, 6.3D-01, 2.8D-01, r^2= 8.8D+00
----- ------------ ------------------- ------------ --------------281
1.317311 46 H s
275
-1.136719 43 H s
60
-1.055240 7 C s
52
-0.837840 6 C px
277
0.725783 44 H s
132
0.721548 15 C s
51
0.659625 6 C s
42
-0.655811 5 C s
63
-0.633484 7 C pz
69
0.565468 8 C s
Vector 114 Occ=0.000000D+00 E= 2.233455D-01
MO Center= -1.7D-01, 1.9D+00, -1.6D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------96
1.104606 11 C s
291
-1.053471 51 H s
87
1.026217 10 C s
287
-0.640994 49 H s
78
-0.601034 9 C s
285
-0.570120 48 H s
195
0.551119 22 O s
51
-0.537699 6 C s
88
-0.521358 10 C px
277
0.509379 44 H s
Vector 115 Occ=0.000000D+00 E= 2.316171D-01
MO Center= 3.3D-01, 4.2D+00, 9.7D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------87
1.183332 10 C s
96
-1.119098 11 C s
287
0.977361 49 H s
285
0.923927 48 H s
283
-0.653448 47 H s
62
-0.592731 7 C py
97
0.562478 11 C px
69
0.529317 8 C s
289
-0.529632 50 H s
53
-0.514422 6 C py
Vector 116 Occ=0.000000D+00 E= 2.336967D-01
MO Center= -1.5D-03, 3.1D-01, -7.9D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------87
0.970865 10 C s
132
-0.959985 15 C s
269
0.807805 40 H s
123
-0.687567 14 C s
291
-0.661235 51 H s
133
0.575344 15 C px
277
0.531272 44 H s
51
-0.506725 6 C s
69
0.504209 8 C s
289
0.464735 50 H s
Vector 117 Occ=0.000000D+00 E= 2.461650D-01
MO Center= 4.2D-01, 1.8D+00, -7.4D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------271
0.912255 41 H s
289
0.894266 50 H s
132
-0.669552 15 C s
123
0.662068 14 C s
78
0.566043 9 C s
273
0.559666 42 H s
51
-0.552635 6 C s
265
-0.528728 38 H s
291
0.458597 51 H s
62
-0.453052 7 C py
Vector 118 Occ=0.000000D+00 E= 2.516305D-01
MO Center= -6.8D-02, 6.3D-01, -1.5D+00, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------132
1.439032 15 C s
271
-0.989637 41 H s
269
-0.980495 40 H s
273
0.782287 42 H s
51
-0.706690 6 C s
275
0.560519 43 H s
70
291
-0.499835 8 C px
-0.478597 51 H s
231
69
0.496724 26 N s
-0.420249 8 C s
Vector 119 Occ=0.000000D+00 E= 2.570834D-01

MO Center= 3.8D-01, 1.7D+00, -1.3D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------69
0.941475 8 C s
271
-0.882949 41 H s
87
0.773290 10 C s
88
0.678293 10 C px
132
0.653418 15 C s
273
-0.650446 42 H s
289
0.597127 50 H s
281
-0.577599 46 H s
291
0.577700 51 H s
285
-0.537582 48 H s
Vector 120 Occ=0.000000D+00 E= 2.644194D-01
MO Center= 6.2D-01, -1.6D+00, 1.8D+00, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------295
1.047670 53 H s
261
0.902516 36 H s
15
-0.812449 2 C s
24
-0.744122 3 C s
281
-0.717516 46 H s
263
0.605037 37 H s
204
-0.556930 23 O s
60
0.499639 7 C s
291
0.489919 51 H s
26
-0.483225 3 C py
Vector 121 Occ=0.000000D+00 E= 2.707595D-01
MO Center= 1.3D+00, -2.3D+00, -1.1D+00, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------123
1.673129 14 C s
253
-0.840565 32 H s
257
-0.789850 34 H s
255
-0.765632 33 H s
271
-0.529578 41 H s
240
0.511615 27 N s
135
-0.497654 15 C pz
259
-0.483280 35 H s
195
-0.387722 22 O s
24
-0.368973 3 C s
Vector 122 Occ=0.000000D+00 E= 2.760056D-01
MO Center= -5.9D-01, -2.0D-01, 7.3D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------60
0.850839 7 C s
87
-0.738507 10 C s
277
0.658302 44 H s
33
-0.626462 4 C s
42
-0.604633 5 C s
123
-0.561088 14 C s
44
-0.542042 5 C py
291
0.538733 51 H s
293
0.537093 52 H s
89
0.532635 10 C py
Vector 123 Occ=0.000000D+00 E= 2.822013D-01
MO Center= 3.3D-01, 5.6D+00, 1.4D+00, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------287
-1.484015 49 H s
285
1.354421 48 H s
99
1.135631 11 C pz
97
-0.824652 11 C px
289
0.463183 50 H s
283
-0.435076 47 H s
96
-0.376605 11 C s
225
-0.360912 25 C pz
123
0.356414 14 C s
132
-0.303520 15 C s
Vector 124 Occ=0.000000D+00 E= 2.851666D-01
MO Center= 5.5D-01, 2.8D+00, 2.9D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------283
0.935507 47 H s
285
0.823291 48 H s
273
-0.713037 42 H s
289
-0.709017 50 H s
69
0.655941 8 C s
123
-0.609681 14 C s
287
96
-0.593008 49 H s
0.573630 11 C s
98
99
-0.580021 11 C py
0.562201 11 C pz
Vector 125 Occ=0.000000D+00 E= 2.925831D-01

MO Center= -2.9D-01, -7.8D-01, 6.0D-04, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------69
0.803373 8 C s
249
0.755901 30 H s
105
-0.680467 12 C s
87
-0.660167 10 C s
279
0.607435 45 H s
33
-0.572605 4 C s
61
-0.573775 7 C px
132
-0.542100 15 C s
35
-0.448440 4 C py
135
-0.448012 15 C pz
Vector 126 Occ=0.000000D+00 E= 2.937057D-01
MO Center= -3.7D-01, -3.4D-01, 6.1D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------231
0.672011 26 N s
293
-0.638008 52 H s
279
0.600806 45 H s
273
-0.578202 42 H s
283
-0.573659 47 H s
51
-0.548210 6 C s
289
0.523537 50 H s
72
0.519061 8 C pz
96
-0.519307 11 C s
247
0.519274 29 H s
Vector 127 Occ=0.000000D+00 E= 3.008627D-01
MO Center= 2.9D-01, 4.8D-01, 5.6D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------96
0.688640 11 C s
123
0.677184 14 C s
283
0.661647 47 H s
231
-0.638341 26 N s
289
-0.600147 50 H s
63
-0.556170 7 C pz
70
-0.545397 8 C px
263
-0.514099 37 H s
261
0.501832 36 H s
51
-0.482862 6 C s
Vector 128 Occ=0.000000D+00 E= 3.076573D-01
MO Center= -9.3D-01, -6.7D-01, 7.9D-02, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------293
-0.815033 52 H s
263
0.744855 37 H s
271
-0.642849 41 H s
275
0.627415 43 H s
251
-0.568319 31 H s
277
0.522983 44 H s
51
-0.494914 6 C s
269
0.497229 40 H s
42
-0.474459 5 C s
18
-0.466562 2 C pz
Vector 129 Occ=0.000000D+00 E= 3.095298D-01
MO Center= 1.9D+00, -3.0D+00, -9.0D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------257
1.478623 34 H s
124
-0.966250 14 C px
253
-0.851183 32 H s
125
-0.641575 14 C py
255
-0.642568 33 H s
24
0.470389 3 C s
240
-0.453201 27 N s
114
-0.409247 13 C s
69
-0.402126 8 C s
247
0.399939 29 H s
Vector 130 Occ=0.000000D+00 E= 3.179577D-01
MO Center= -6.9D-01, -8.2D-01, -5.3D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------87
1.000563 10 C s
249
0.947257 30 H s
51
-0.882858 6 C s
105
-0.853379 12 C s
78
-0.698131 9 C s
123
0.660388 14 C s
81
132
-0.626415 9 C pz
0.554248 15 C s
222
259
-0.611882 25 C s
0.535549 35 H s
Vector 131 Occ=0.000000D+00 E= 3.203592D-01

MO Center= -5.0D-01, -5.1D-01, -3.0D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------78
1.099176 9 C s
51
0.892449 6 C s
257
-0.815712 34 H s
60
-0.798101 7 C s
105
-0.792356 12 C s
247
0.766492 29 H s
33
-0.639217 4 C s
63
0.598672 7 C pz
90
0.600709 10 C pz
123
0.589855 14 C s
Vector 132 Occ=0.000000D+00 E= 3.273163D-01
MO Center= -1.2D+00, -1.2D+00, -1.8D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------132
0.916879 15 C s
78
0.709808 9 C s
186
-0.707134 21 O s
263
0.584586 37 H s
251
0.567266 31 H s
293
-0.528717 52 H s
135
0.513838 15 C pz
24
-0.496395 3 C s
69
-0.493565 8 C s
72
0.492180 8 C pz
Vector 133 Occ=0.000000D+00 E= 3.280108D-01
MO Center= 4.1D-02, 3.3D-01, -6.1D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------89
0.894275 10 C py
69
0.871817 8 C s
62
0.849843 7 C py
78
-0.829243 9 C s
54
0.805196 6 C pz
271
0.623370 41 H s
71
0.583105 8 C py
267
0.550112 39 H s
61
-0.542187 7 C px
275
0.507440 43 H s
Vector 134 Occ=0.000000D+00 E= 3.409225D-01
MO Center= -9.3D-01, -1.4D+00, -1.8D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------247
-1.182778 29 H s
105
1.082873 12 C s
222
0.895870 25 C s
78
0.866470 9 C s
123
0.638557 14 C s
90
0.593296 10 C pz
60
-0.575075 7 C s
24
-0.564017 3 C s
8
-0.551978 1 C py
253
-0.550214 32 H s
Vector 135 Occ=0.000000D+00 E= 3.442755D-01
MO Center= 1.6D+00, -3.0D+00, -6.6D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------255
1.491076 33 H s
253
-1.238871 32 H s
126
0.899309 14 C pz
124
0.709660 14 C px
125
-0.670507 14 C py
295
-0.648662 53 H s
90
-0.538322 10 C pz
15
-0.435854 2 C s
263
0.433865 37 H s
24
0.430407 3 C s
Vector 136 Occ=0.000000D+00 E= 3.468078D-01
MO Center= 2.0D-01, 3.2D+00, 5.2D-01, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------222
2.503776 25 C s
96
-1.299060 11 C s
98
1.120760 11 C py
99
0.774600 11 C pz
223
0.699769 25 C px
97
0.691410 11 C px
69
134
0.651531 8 C s
-0.573403 15 C py
231
225
-0.616168 26 N s
0.543379 25 C pz
Vector 137 Occ=0.000000D+00 E= 3.546221D-01

MO Center= 6.0D-02, -1.1D+00, 4.9D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------222
1.054325 25 C s
295
0.970669 53 H s
277
-0.830481 44 H s
259
-0.765306 35 H s
123
-0.744367 14 C s
114
0.624019 13 C s
231
-0.576284 26 N s
96
-0.532798 11 C s
33
-0.523513 4 C s
98
0.524374 11 C py
Vector 138 Occ=0.000000D+00 E= 3.611504D-01
MO Center= 5.4D-01, 3.0D-01, -4.4D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------90
0.936602 10 C pz
81
0.871308 9 C pz
134
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0.729136 53 H s
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0.713493 11 C s
87
-0.708385 10 C s
255
0.704827 33 H s
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0.676932 6 C px
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-0.679109 25 C s
Vector 139 Occ=0.000000D+00 E= 3.711018D-01
MO Center= -9.9D-02, -3.3D-01, 2.9D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------60
-0.994337 7 C s
222
-0.943857 25 C s
24
0.908655 3 C s
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-0.860115 8 C py
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0.818485 12 C s
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0.738888 37 H s
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0.633058 8 C s
Vector 140 Occ=0.000000D+00 E= 3.726683D-01
MO Center= -1.4D-01, -2.3D+00, -6.6D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------249
0.975564 30 H s
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0.942265 15 C s
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0.903825 13 C s
123
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0.704154 3 C s
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0.634717 15 C px
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MO Center= -9.7D-02, -2.3D-01, 4.1D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------222
1.016286 25 C s
53
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240
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0.773167 7 C s
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0.699666 37 H s
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0.672482 3 C s
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MO Center= 1.8D-01, 1.5D+00, -9.5D-02, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------69
1.130237 8 C s
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1.101006 7 C px
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0.739482 11 C s
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81
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231
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MO Center= -1.5D-02, -4.7D-01, 5.5D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------15
0.925124 2 C s
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263
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0.685733 6 C s
Vector 144 Occ=0.000000D+00 E= 4.069868D-01
MO Center= -1.4D+00, -2.4D+00, -9.6D-02, r^2= 9.8D+00
----- ------------ ------------------- ------------ --------------15
0.845056 2 C s
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0.607389 3 C px
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MO Center= -1.2D+00, -2.3D+00, 6.6D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------245
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Vector 146 Occ=0.000000D+00 E= 4.185572D-01
MO Center= 6.5D-01, -1.3D+00, -1.4D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------114
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MO Center= -1.8D-01, 1.4D+00, -4.1D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------60
1.767431 7 C s
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1.352809 10 C py
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1.108679 7 C py
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0.823944 9 C s
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Vector 148 Occ=0.000000D+00 E= 4.380325D-01
MO Center= -2.6D+00, -2.2D+00, -1.9D-01, r^2= 7.6D+00
----- ------------ ------------------- ------------ --------------293
1.208133 52 H s
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0.863001 12 C s
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0.841905 12 C py
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188
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15
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1 C pz
2 C s
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MO Center= -3.2D-01, -1.9D-01, -1.6D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------51
1.818940 6 C s
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1.088024 5 C s
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1.017158 6 C px
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MO Center= 7.2D-01, -2.0D+00, -1.6D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------114
1.777693 13 C s
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1.006464 6 C pz
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0.755957 7 C py
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MO Center= -5.0D-01, -2.4D+00, 1.4D+00, r^2= 9.7D+00
----- ------------ ------------------- ------------ --------------18
0.983798 2 C pz
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Vector 152 Occ=0.000000D+00 E= 4.741351D-01
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----- ------------ ------------------- ------------ --------------51
1.165232 6 C s
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-1.045456 10 C s
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0.950731 4 C s
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0.837872 25 C px
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0.801326 19 O s
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MO Center= -2.7D-01, 1.9D+00, 6.3D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------87
1.991304 10 C s
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1.139496 5 C s
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0.926691 25 C s
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Vector 154 Occ=0.000000D+00 E= 5.105092D-01
MO Center= -3.6D-01, -1.3D+00, 3.7D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------33
1.304561 4 C s
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0.953545 10 C s
16
115
0.948510 2 C px
0.838296 13 C px
42
108
-0.861439 5 C s
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-----------------------------------------------------------write
read
awrite
aread
wait
-------------------calls:
6099
14
0
85372
85372
data(b): 3.20e+09 7.34e+06 0.00e+00 4.48e+10
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 = 0.03475970 y =
0.07793734 z = -0.02413913

-----------------17440.803307836464
-519.949809222468
18.746678278821
-519.949809222468
6461.471327108937
-37.118276088077
18.746678278821
-37.118276088077
18471.586866400790

-------------------------------------Atom
----------1 C
6
2 C
6
3 C
6
4 C
6
5 C
6
6 C
6
7 C
6
8 C
6
9 C
6
10 C
6
11 C
6
12 C
6
13 C
6
14 C
6
15 C
6
16 O
8
17 O
8
18 O
8
19 O
8
20 O
8
21 O
8
22 O
8
23 O
8
24 O
8
25 C
6
26 N
7
27 N
7
28 H
1
29 H
1
Charge
-----6.45
5.83
6.02
5.98
5.48
5.94
5.85
5.89
5.50
6.12
6.53
5.94
5.24
6.52
5.95
8.76
8.73
8.61
8.62
8.71
8.75
8.76
8.73
8.77
5.23
7.89
7.86
0.86
0.83
Shell Charges
------------------------------------------------------2.00 0.61 2.08 0.59 1.17
2.00 0.65 1.93 0.62 0.64
2.00 0.64 2.02 0.67 0.69
2.00 0.66 1.90 0.65 0.77
2.00 0.68 1.90 0.50 0.40
2.00 0.65 2.00 0.65 0.65
2.00 0.64 1.98 0.64 0.59
2.00 0.68 1.88 0.69 0.64
2.00 0.77 1.86 0.40 0.46
2.00 0.64 2.05 0.68 0.75
2.00 0.65 2.13 0.73 1.03
2.00 0.67 1.98 0.61 0.69
2.00 0.74 1.89 0.26 0.35
2.00 0.65 2.12 0.73 1.03
2.00 0.66 1.98 0.63 0.69
2.00 0.88 2.87 1.08 1.93
2.00 0.88 2.84 1.10 1.91
2.00 0.89 2.90 1.03 1.79
2.00 0.90 2.86 1.08 1.78
2.00 0.90 2.83 1.09 1.89
2.00 0.89 2.89 1.03 1.94
2.00 0.89 2.83 1.06 1.99
2.00 0.89 2.89 1.04 1.91
2.00 0.89 2.87 1.06 1.95
2.00 0.75 1.92 0.24 0.33
2.00 0.74 2.54 0.93 1.68
2.00 0.74 2.54 0.90 1.68
0.53 0.34
0.55 0.28
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
0.84
0.61
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0.27
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0.10
0.22
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0.17
0.24
0.30
0.06
0.23
0.05
0.25
0.25
0.27
0.18
0.34
0.28

-----------------------------------------------L
0
x y z
- - 0 0 0
total
----0.000000
open
---0.000000
nuclear
------208.000000
1
1
1
1 0 0
0 1 0
0 0 1
1.624063
6.913621
-0.231287
0.000000
0.000000
0.000000
6.873826
11.974157
-3.183180
2
2
2
2
2
2
2
1
1
0
0
0
-149.443947
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0.073248
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0.000000
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0.000000
2043.390131
297.879114
-15.306019
7993.311058
83.131838
1509.865794
0
1
0
2
1
0
0
0
1
0
1
2
6099 records with
0 large values

-----------------------
wavefunction
RHF

atom
1 C
coordinates
x
y
z
-3.232943 -6.889167 2.004063
gradient
x
y
-0.012065 -0.004850
z
0.001505
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
C
C
C
C
C
C
C
C
C
C
C
C
C
C
O
O
O
O
O
O
O
O
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
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0.001376
---------------------------------------| Time | 1-e(secs) | 2-e(secs) |

---------------------------------------| CPU |
0.37 |
81.43 |
---------------------------------------| WALL |
0.37 |
81.35 |
----------------------------------------
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Step
Energy
Delta E Gmax
Grms
Xrms
Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- -------@
3 -1402.74064720 -1.0D-01 0.06915 0.00917 0.22232 0.86701 5917.4
Z-matrix (autoz)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
Type
Name
I
J
K
L
M
Value
Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ---------Stretch
1
2
1.49227 -0.00064
Stretch
1
4
1.46006
0.00728
Stretch
1
28
1.06639 -0.00301
Stretch
2
3
1.56963 -0.00145
Stretch
2
23
1.46536
0.00348
Stretch
2
37
1.10599
0.00192
Stretch
3
5
1.53484
0.01097
Stretch
3
27
1.44514
0.00335
Stretch
3
53
1.08295 -0.00152
Stretch
4
12
1.55055
0.01313
Stretch
4
17
1.55075 -0.01099
Stretch
4
52
1.11484
0.00539
Stretch
5
16
1.46672 -0.00214
Stretch
5
17
1.39586
0.00135
Stretch
5
44
1.09101
0.00294
Stretch
6
7
1.52708 -0.00144
Stretch
6
8
1.54831
0.01927
Stretch
6
16
1.43118
0.01118
Stretch
6
43
1.08552
0.00331
Stretch
7
10
1.55517
0.00461
Stretch
7
24
1.44769
0.00796
Stretch
7
46
1.08702
0.00533
Stretch
8
15
1.57693
0.02369
Stretch
8
18
1.54028 -0.00888
Stretch
8
42
1.07040 -0.00110
Stretch
9
10
1.50104
0.00437
Stretch
9
18
1.24183 -0.00410
Stretch
9
38
1.07271 -0.00195
Stretch
10
26
1.45152
0.00323
Stretch
10
51
1.09012
0.00137
Stretch
11
25
1.49389 -0.00180
Stretch
11
48
1.08231
0.00003
Stretch
11
49
1.08238 -0.00013
Stretch
11
50
1.07904 -0.00067
Stretch
12
21
1.47074
0.00537
Stretch
12
29
1.08717
0.00472
Stretch
12
30
1.08021
0.00265
Stretch
13
14
1.49834
0.00300
Stretch
13
20
1.26640
0.02350
Stretch
13
27
1.35570
0.02547
Stretch
14
32
1.08225
0.00046
Stretch
14
33
1.08059 -0.00098
Stretch
14
34
1.07928 -0.00096
Stretch
15
22
1.47611
0.01793
Stretch
15
40
1.07905
0.00112
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
15
19
21
22
23
24
25
26
27
1
1
1
1
1
1
2
2
2
2
2
2
3
3
3
3
3
3
3
4
4
4
4
4
5
5
5
6
6
6
6
6
6
7
7
7
7
7
7
7
8
8
8
8
8
8
9
9
10
10
10
41
25
31
39
36
45
26
47
35
2
2
2
4
4
4
1
1
3
3
3
23
2
2
5
5
5
27
27
1
12
12
12
17
3
3
16
7
7
7
8
8
8
6
6
6
10
10
10
24
6
6
15
15
15
18
10
10
7
7
9
3
23
37
12
17
52
4
28
5
27
53
36
23
37
16
17
44
13
35
28
21
29
30
5
27
53
6
10
24
46
15
18
42
8
16
43
9
26
51
45
16
43
22
40
41
9
26
51
24
46
18
1.08342
1.21670
0.90995
1.05058
0.90666
0.99158
1.36982
0.98356
1.00606
105.17552
109.92695
122.20510
115.15533
114.29624
120.48864
119.31242
118.40298
103.72188
109.86343
113.21228
103.13156
109.91956
104.31743
104.50320
117.66903
108.99003
132.95793
100.66700
119.92056
108.73895
108.61764
112.79420
100.89129
113.77907
107.38595
116.32150
108.62874
110.50876
109.54877
124.46344
101.97269
109.95176
113.48123
105.49540
108.51701
112.92219
110.66810
107.26668
100.75584
100.19715
111.02961
95.71646
118.66783
112.46953
128.10428
111.58693
103.04604
105.48053
108.15368
123.71072
0.00303
-0.01786
-0.05576
0.06915
-0.06082
0.02204
-0.00349
-0.01315
-0.00595
-0.00341
0.00307
0.00152
0.00374
0.01089
-0.00257
-0.00132
-0.00033
-0.00665
0.00555
-0.00076
-0.01869
-0.00049
0.00004
0.00072
0.00874
-0.00436
0.01548
-0.01999
0.00156
-0.00832
-0.00088
0.00572
-0.01425
0.00194
0.00392
-0.01228
-0.00766
0.00296
0.00083
0.01259
-0.00995
-0.00280
0.00624
-0.00435
-0.00311
-0.00094
-0.00054
-0.00141
-0.02353
-0.00082
-0.00211
-0.03968
0.01409
0.01138
0.01081
0.00207
-0.00064
-0.00057
0.00238
0.00276
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
10
10
10
11
11
12
12
12
13
13
13
13
14
14
15
15
15
16
16
16
17
17
18
18
19
20
21
21
22
22
23
24
25
25
25
25
26
27
29
32
32
33
40
48
48
49
1
1
1
1
1
1
1
1
2
2
2
2
2
2
9
26
26
25
25
4
4
21
14
14
14
27
13
13
8
8
22
5
5
6
4
5
8
9
25
13
12
12
15
15
2
7
11
11
11
26
10
3
12
14
14
14
15
11
11
11
2
2
2
2
4
4
4
4
1
1
1
3
3
3
38
25
47
19
26
17
52
31
32
33
34
35
20
27
18
42
39
17
44
43
52
44
42
38
26
27
29
30
40
41
37
46
48
49
50
47
51
53
30
33
34
34
41
49
50
50
3
3
3
23
12
12
12
17
4
4
4
5
5
5
5
27
53
36
21
29
30
5
12
17
52
16
17
44
123.30491
115.80417
112.34304
126.77707
114.97240
98.18373
105.21320
98.97746
112.18590
111.36376
107.07917
126.36935
123.43905
119.50038
110.59700
106.18081
109.54191
102.07276
110.52200
118.01713
100.31085
112.45310
101.36194
112.86483
118.24718
116.97425
108.08555
111.88993
118.32178
110.74033
104.87923
114.29080
108.66433
108.32088
115.22654
131.72140
111.03002
108.88261
106.54806
110.84950
107.54622
107.55647
101.38998
110.54043
107.16723
106.89863
53.66692
-68.30667
169.73217
149.10627
160.37082
42.97093
-74.90632
-50.35312
162.43922
49.82365
-69.75973
174.08420
-73.60916
55.92213
0.00385
-0.01222
-0.00187
0.00960
-0.00495
-0.01487
-0.00087
-0.02382
0.00175
0.00130
-0.00159
0.00452
0.00695
0.01005
0.00117
-0.00516
-0.00717
-0.01263
0.00428
0.00492
0.00078
0.00281
0.00269
-0.00662
-0.00465
-0.01700
0.00253
0.00389
0.01845
0.01210
-0.00103
0.00140
-0.00216
-0.00226
0.00616
0.01408
0.00138
-0.00399
-0.00293
0.00098
-0.00157
-0.00122
-0.01315
0.00346
-0.00247
-0.00252
-0.00234
-0.00363
-0.00202
-0.00270
-0.00474
-0.00265
-0.00189
-0.00048
-0.00304
0.00614
-0.00295
0.00160
-0.00916
-0.00167
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
2
2
3
3
3
3
3
3
3
4
4
4
4
4
5
5
5
5
5
5
5
5
5
6
6
6
6
6
6
6
6
6
6
7
7
7
7
7
7
7
8
8
8
8
8
8
9
9
9
9
9
9
10
10
10
10
10
11
12
13
3
3
2
2
2
5
5
27
27
1
1
12
17
17
3
3
3
3
16
16
16
17
17
7
7
7
7
8
8
8
8
16
16
6
6
6
10
10
10
10
6
6
6
15
18
18
10
10
10
10
18
18
7
7
7
26
26
25
4
27
27
27
1
1
23
16
17
13
13
2
2
21
5
5
2
2
27
27
6
6
6
4
4
10
10
10
24
15
15
15
18
5
5
8
8
8
9
9
26
26
7
7
7
22
9
9
7
7
26
26
8
8
6
6
24
25
25
26
1
3
13
35
4
28
36
6
4
14
20
23
37
31
16
44
23
37
13
35
7
8
43
12
52
9
26
51
45
22
40
41
9
17
44
15
18
42
18
38
25
47
10
24
46
39
10
38
24
46
25
47
15
42
16
43
45
11
19
47
28
53
-150.68591
30.17083
-50.58010
146.87694
33.79471
-173.27614
67.05027
175.41249
-7.84922
-168.86278
67.69194
26.80300
-179.28961
-60.84620
171.95459
-76.06034
93.54184
-85.60142
107.76655
-134.20029
-13.62149
-172.77177
80.03315
-35.12813
-161.03392
77.70784
-40.79892
-107.44579
19.29094
137.30579
31.75192
63.64291
-56.16493
177.92854
-56.50035
50.43107
11.32601
-172.93487
-150.73437
25.59327
62.18071
-53.08535
-179.87585
48.53491
-10.87673
172.98739
83.36155
-153.95311
82.61539
-101.05697
165.99150
-81.72636
170.88831
-61.74447
-158.02409
175.46112
-5.15932
0.01357
-35.28632
-26.18106
0.00042
-0.00015
-0.00045
-0.00042
-0.00005
0.00513
0.00456
0.00029
0.00044
0.00048
-0.00236
0.00163
0.00107
0.00003
-0.00088
-0.00225
0.00389
0.00332
-0.00297
0.00201
0.00135
-0.00059
0.00364
0.00078
-0.00082
-0.00131
-0.00247
-0.00354
-0.00285
-0.00060
-0.00481
0.00073
0.00249
-0.00093
0.00030
-0.00205
-0.00097
-0.00128
0.00080
0.00113
-0.00093
0.00251
-0.00204
-0.00290
-0.00084
-0.00091
0.00012
0.00273
0.00088
0.00120
0.00451
0.00042
-0.00156
-0.00022
0.00541
0.00014
0.00042
0.00080
-0.00342
0.00047
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
14
15
15
16
16
16
16
16
16
17
17
17
17
17
17
18
18
18
18
18
18
19
19
19
19
20
20
20
20
21
22
23
23
23
24
24
24
25
26
26
26
26
26
27
27
27
27
27
28
28
29
29
30
30
35
36
37
38
39
39
13
8
8
5
5
6
6
6
6
4
4
4
4
5
5
8
8
8
8
9
9
25
25
25
25
13
13
13
13
12
15
2
2
2
7
7
7
26
10
10
25
25
25
3
3
13
13
13
1
1
12
12
12
12
27
23
2
9
22
22
27
6
6
3
3
7
7
8
8
1
12
12
12
3
3
6
15
15
15
10
10
11
11
11
26
14
14
14
27
4
8
1
3
3
6
10
10
10
7
9
11
11
11
2
5
14
14
14
2
4
4
21
4
21
3
2
3
10
15
15
35
16
43
27
53
24
46
18
42
28
21
29
30
27
53
43
22
40
41
26
51
48
49
50
47
32
33
34
35
52
42
28
27
53
43
26
51
51
46
38
48
49
50
37
44
32
33
34
37
52
52
31
52
31
53
37
53
51
40
41
-5.63314
65.95988
-59.52489
-66.58850
53.97850
55.62226
-71.16825
-168.46901
-61.53759
-147.90189
-77.84111
164.75900
46.88175
45.71814
166.28514
66.04623
130.76980
-102.49347
15.52138
136.73693
-104.06490
-59.64004
60.49029
-179.87403
179.39314
120.42936
-114.66323
2.66118
171.10515
25.25031
21.61098
28.59425
49.98100
-71.98016
-177.01053
-42.54424
-163.80248
-31.72795
80.14110
-47.52396
119.67760
-120.19207
-0.55639
161.96607
175.24943
-63.05439
61.85303
179.17743
-94.85102
92.51473
-92.14958
144.54096
149.97318
-98.45086
154.67568
-77.82457
40.00491
71.67422
-78.45236
165.19044
0.00085
0.00222
-0.00204
0.00509
0.00401
0.00189
-0.00267
0.00345
0.00110
0.00576
0.00047
0.00256
0.00332
-0.00568
-0.00676
-0.00082
-0.00084
-0.00016
0.00209
-0.00077
0.00149
-0.00088
0.00071
-0.00018
0.00109
-0.00159
0.00204
0.00033
0.00101
-0.00354
-0.00189
0.00051
-0.00217
-0.00056
0.00323
-0.00148
-0.00197
-0.00041
0.00113
-0.00109
-0.00068
0.00091
0.00002
-0.00353
0.00182
-0.00223
0.00140
-0.00032
-0.00233
-0.00333
-0.00145
-0.00256
-0.00069
-0.00235
-0.00010
0.00063
-0.00192
0.00117
-0.00061
-0.00541
286
287
288
289
290
291
292
293
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Restricting
Restricting
Restricting
Restricting
40
41
42
43
44
45
46
47
large
large
large
large
ao basis
functions
atoms
closed shells
open shells
charge
wavefunction
input vectors
output vectors
use symmetry
symmetry adapt
step
step
step
step
=
=
=
=
=
=
=
=
=
=
=
in
in
in
in
15
15
8
6
5
24
7
26
8
8
6
7
3
7
10
10
42
42
43
46
53
46
51
51
mode
1 eval= 2.5D-02
mode
2 eval= 2.7D-02
NWChem SCF Module
-----------------
148.34771
-93.63744
172.97764
56.19897
-64.18357
83.31041
-41.11714
144.59969
step= 5.4D-01
step=-5.6D-01
step= 1.2D+00
step=-5.0D-01
-0.00120
0.00105
-0.00316
-0.00133
0.00074
0.00207
0.00065
-0.00009
new= 3.0D-01
new=-3.0D-01
new= 3.0D-01
new=-3.0D-01
"ao basis"
295
53
104
0
0.00
RHF
./NoName.movecs
./NoName.movecs
F
F

-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C
6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
H
6-31G
2
2 2s
5919.1s
5919.3s

:
1.000E-04
30
1.000E-07
---------------------------------------------Integral file
= ./NoName.aoints.0
= 65536
=
0
=
16
64

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1402.6589329092 1.05D+00 7.11D-02 1573.7
2
-1402.7782936864 8.08D-02 9.41D-03 1586.3
3
-1402.7794006635 5.60D-03 1.02D-03 1602.5
4
-1402.7794090735 2.19D-05 3.45D-06 1630.4
Final RHF results
-----------------Total SCF
One-electron
Two-electron
Nuclear repulsion
energy
energy
energy
energy
= -1402.779409073496
= -7560.817528053946
= 3324.068411961716
= 2833.969707018734
Time for solution =

Final eigenvalues
----------------1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
1
-20.7638
-20.6283
-20.6120
-20.6028
-20.5614
-20.5400
-20.5171
-20.5094
-20.5035
-15.6691
-15.5561
-11.5048
-11.4405
-11.3944
-11.3918
-11.3831
-11.3710
-11.3503
-11.3468
-11.3297
-11.2877
-11.2541
-11.2487
-11.2468
-11.2372
132.9s
26 -11.2122
27 -11.0805
28 -1.6035
29 -1.4760
30 -1.4633
31 -1.4295
32 -1.3869
33 -1.3632
34 -1.3411
35 -1.3218
36 -1.3027
37 -1.2966
38 -1.2092
39 -1.1654
40 -1.1538
41 -1.0712
42 -1.0391
43 -1.0186
44 -1.0001
45 -0.9844
46 -0.9629
47 -0.9480
48 -0.8913
49 -0.8816
50 -0.8588
51 -0.8439
52 -0.8387
53 -0.8023
54 -0.7937
55 -0.7819
56 -0.7738
57 -0.7667
58 -0.7425
59 -0.7309
60 -0.7262
61 -0.7186
62 -0.7013
63 -0.6908
64 -0.6847
65 -0.6712
66 -0.6646
67 -0.6506
68 -0.6457
69 -0.6444
70 -0.6343
71 -0.6274
72 -0.6242
73 -0.6130
74 -0.6072
75 -0.6010
76 -0.5993
77 -0.5898
78 -0.5858
79 -0.5738
80 -0.5704
81 -0.5585
82 -0.5526
83 -0.5496
84 -0.5448
85 -0.5361
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
-0.5337
-0.5233
-0.5126
-0.5086
-0.4928
-0.4918
-0.4795
-0.4719
-0.4682
-0.4661
-0.4608
-0.4343
-0.4219
-0.4118
-0.4018
-0.3965
-0.3858
-0.3556
-0.1712
-0.0168
0.1196
0.1494
0.1607
0.1821
0.1909
0.1935
0.2138
0.2222
0.2261
-------------------------------------
Vector
Bfn.
----168
218
Vector
Bfn.
----213
141
137
Vector
Bfn.
----141
213
150
Vector
29 Occ=2.000000D+00 E=-1.475999D+00
MO Center= -3.9D-01, 5.6D+00, 4.4D-01, r^2= 2.0D+00
------------ ------------------- ------------ --------------0.401270 19 O s
164
0.368282 19 O s
0.249963 25 C s
163
-0.170776 19 O s
30 Occ=2.000000D+00 E=-1.463307D+00
MO Center= 9.6D-01, 1.8D+00, 8.2D-01, r^2= 3.1D+00
------------ ------------------- ------------ --------------0.414126 24 O s
209
0.375683 24 O s
0.187585 16 O s
208
-0.174280 24 O s
0.158772 16 O s
31 Occ=2.000000D+00 E=-1.429514D+00
MO Center= 1.5D-01, -4.8D-02, 3.5D-01, r^2= 2.9D+00
------------ ------------------- ------------ --------------0.410293 16 O s
137
0.339435 16 O s
-0.216917 24 O s
209
-0.195874 24 O s
0.173365 17 O s
136
-0.160032 16 O s
32 Occ=2.000000D+00 E=-1.386936D+00
MO Center= 1.6D+00, -8.0D-01, -1.7D+00, r^2= 1.9D+00
----- ------------ ------------------- ------------ ---------------
195
190
Vector
Bfn.
----177
110
191
Vector
Bfn.
----150
141
145
Vector
Bfn.
----231
168
83
Vector
Bfn.
----186
181
Vector
Bfn.
----204
199
Vector
Bfn.
----240
177
235
Vector
Bfn.
----83
56
60
Vector
0.451247 22 O s
-0.183517 22 O s
191
177
0.391897 22 O s
0.161309 20 O s
33 Occ=2.000000D+00 E=-1.363176D+00
MO Center= 2.2D+00, -1.8D+00, -3.3D-01, r^2= 2.1D+00
------------ ------------------- ------------ --------------0.394426 20 O s
173
0.347026 20 O s
0.240453 13 C s
195
-0.195119 22 O s
-0.163248 22 O s
172
-0.161907 20 O s
34 Occ=2.000000D+00 E=-1.341086D+00
MO Center= -1.2D+00, -1.4D+00, -3.9D-02, r^2= 2.6D+00
------------ ------------------- ------------ --------------0.444966 17 O s
146
0.367095 17 O s
-0.228113 16 O s
137
-0.177693 16 O s
-0.173529 17 O s
35 Occ=2.000000D+00 E=-1.321801D+00
MO Center= 3.0D-01, 4.5D+00, 6.1D-01, r^2= 1.9D+00
------------ ------------------- ------------ --------------0.426107 26 N s
227
0.337817 26 N s
-0.201958 19 O s
164
-0.181941 19 O s
0.178927 10 C s
226
-0.167243 26 N s
36 Occ=2.000000D+00 E=-1.302711D+00
MO Center= -3.8D+00, -2.3D+00, -1.0D+00, r^2= 2.1D+00
------------ ------------------- ------------ --------------0.486717 21 O s
182
0.428689 21 O s
-0.198765 21 O s
37 Occ=2.000000D+00 E=-1.296556D+00
MO Center= 4.2D-02, -4.2D+00, 2.2D+00, r^2= 1.8D+00
------------ ------------------- ------------ --------------0.489962 23 O s
200
0.427176 23 O s
-0.198271 23 O s
38 Occ=2.000000D+00 E=-1.209170D+00
MO Center= 1.1D+00, -2.8D+00, 3.1D-01, r^2= 2.1D+00
------------ ------------------- ------------ --------------0.423787 27 N s
236
0.347822 27 N s
-0.212534 20 O s
173
-0.185193 20 O s
-0.170821 27 N s
39 Occ=2.000000D+00 E=-1.165401D+00
MO Center= 1.4D-01, 2.9D+00, 2.4D-01, r^2= 4.7D+00
------------ ------------------- ------------ --------------0.202213 10 C s
87
0.201678 10 C s
0.183422 7 C s
231
-0.176078 26 N s
0.164281 7 C s
40 Occ=2.000000D+00 E=-1.153767D+00
MO Center= 3.8D-01, 1.9D+00, -1.1D+00, r^2= 4.7D+00
----- ------------ --------------65

0.252130 8 C s
69
0.216914 8 C s
Vector
Bfn.
----96
91
Vector
Bfn.
----20
119
Vector
Bfn.
----60
128
87
69
----- ------------ --------------74

-0.224401 9 C s
157
-0.206905 18 O py
41 Occ=2.000000D+00 E=-1.071220D+00
MO Center= 5.7D-01, 5.4D+00, 1.0D+00, r^2= 7.2D+00
------------ ------------------- ------------ --------------0.311687 11 C s
92
0.306735 11 C s
-0.161367 11 C s
42 Occ=2.000000D+00 E=-1.039133D+00
MO Center= 6.3D-01, -1.8D+00, 4.1D-01, r^2= 9.6D+00
------------ ------------------- ------------ --------------0.207015 3 C s
24
0.201276 3 C s
-0.152664 14 C s
43 Occ=2.000000D+00 E=-1.018634D+00
MO Center= 3.3D-01, 1.8D+00, -5.6D-01, r^2= 8.9D+00
------------ ------------------- ------------ --------------0.228026 7 C s
132
-0.176686 15 C s
-0.170140 15 C s
56
0.159058 7 C s
-0.159555 10 C s
74
-0.154703 9 C s
-0.153169 8 C s
Vector
44 Occ=2.000000D+00 E=-1.000071D+00
MO Center= -1.3D+00, -1.4D+00, 7.8D-02, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------29
0.220368 4 C s
33
0.208317 4 C s
Vector
45 Occ=2.000000D+00 E=-9.844264D-01
MO Center= 9.4D-01, -2.3D+00, -4.9D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------123
0.270254 14 C s
119
0.261126 14 C s
Vector
Bfn.
----51
123
Vector
Bfn.
----132
60
77
Vector
Bfn.
----229
218
46 Occ=2.000000D+00 E=-9.628518D-01
MO Center= -6.3D-03, -2.4D-01, -1.8D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.210314 6 C s
141
-0.168179 16 O s
0.155075 14 C s
47 Occ=2.000000D+00 E=-9.480063D-01
MO Center= 4.9D-01, 1.0D+00, -1.6D+00, r^2= 5.3D+00
------------ ------------------- ------------ --------------0.297289 15 C s
128
0.274535 15 C s
0.184733 7 C s
157
0.165610 18 O py
-0.151180 9 C pz
48 Occ=2.000000D+00 E=-8.912812D-01
MO Center= 2.8D-02, 2.9D+00, 6.4D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.247777 26 N py
228
-0.193047 26 N px
0.171906 25 C s
282
-0.154074 47 H s
220
Vector
Bfn.
----105
101
Vector
Bfn.
----51
60
66
Vector
Bfn.
----158
162
Vector
Bfn.
----42
24
38
Vector
Bfn.
----33
15
29
Vector
Bfn.
----157
161
86
228
-0.150329 25 C py
49 Occ=2.000000D+00 E=-8.816371D-01
MO Center= -9.7D-01, -9.3D-01, 2.9D-01, r^2= 1.5D+01
------------ ------------------- ------------ ---------------0.201213 12 C s
15
0.200125 2 C s
-0.183255 12 C s
50 Occ=2.000000D+00 E=-8.588105D-01
MO Center= 3.3D-01, 2.1D+00, -6.4D-01, r^2= 6.2D+00
------------ ------------------- ------------ --------------0.221581 6 C s
69
-0.222474 8 C s
-0.209567 7 C s
76
-0.192860 9 C py
-0.164207 8 C px
51 Occ=2.000000D+00 E=-8.439310D-01
MO Center= 1.1D-01, 2.0D+00, -5.8D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.293267 18 O pz
76
-0.230804 9 C py
0.161957 18 O pz
52 Occ=2.000000D+00 E=-8.386620D-01
MO Center= -1.0D-01, -8.0D-01, 1.0D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.207851 5 C s
76
0.174177 9 C py
-0.166375 3 C s
150
-0.164547 17 O s
0.160522 5 C s
53 Occ=2.000000D+00 E=-8.023494D-01
MO Center= -1.8D+00, -2.7D+00, 2.9D-01, r^2= 7.5D+00
------------ ------------------- ------------ --------------0.252703 4 C s
105
-0.231029 12 C s
-0.205829 2 C s
101
-0.181947 12 C s
0.172995 4 C s
11
-0.168436 2 C s
54 Occ=2.000000D+00 E=-7.936616D-01
MO Center= 3.3D-01, 2.3D+00, -6.0D-01, r^2= 7.4D+00
------------ ------------------- ------------ --------------0.292715 18 O py
77
-0.203650 9 C pz
0.204214 18 O py
69
0.189787 8 C s
0.189256 10 C pz
76
-0.173219 9 C py
-0.152542 26 N px
Vector
55 Occ=2.000000D+00 E=-7.819198D-01
MO Center= 4.7D-01, -4.7D-01, 2.5D-01, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------211
0.187396 24 O py
237
-0.185294 27 N px
Vector
56 Occ=2.000000D+00 E=-7.737867D-01
MO Center= 6.2D-01, -2.2D-01, 2.9D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------211
0.216003 24 O py
237
0.181090 27 N px
Vector
Bfn.
----230
84
Vector
Bfn.
----220
168
167
218
96
57 Occ=2.000000D+00 E=-7.667461D-01
MO Center= 3.6D-01, 2.9D+00, 2.5D-01, r^2= 8.9D+00
------------ ------------------- ------------ --------------0.198800 26 N pz
228
0.180307 26 N px
-0.178958 10 C px
156
-0.165113 18 O px
58 Occ=2.000000D+00 E=-7.424814D-01
MO Center= 8.0D-02, 4.5D+00, 3.9D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.226333 25 C py
222
0.186407 25 C s
-0.183689 19 O s
165
0.170247 19 O px
0.169432 19 O pz
156
0.167414 18 O px
0.159115 25 C s
93
-0.157285 11 C px
-0.155931 11 C s
Vector
59 Occ=2.000000D+00 E=-7.309380D-01
MO Center= -4.7D-01, -1.1D+00, 4.5D-01, r^2= 9.3D+00
----- ------------ ------------------- ------------ --------------238
0.157405 27 N py
Vector
Bfn.
----59
158
60 Occ=2.000000D+00 E=-7.262242D-01
MO Center= -3.6D-02, 1.3D+00, -1.2D-02, r^2= 7.3D+00
------------ ------------------- ------------ ---------------0.215993 7 C pz
48
0.212194 6 C px
-0.212552 18 O pz
212
-0.169083 24 O pz
Vector
61 Occ=2.000000D+00 E=-7.186020D-01
MO Center= 3.9D-01, 2.3D+00, -1.8D-01, r^2= 9.7D+00
----- ------------ ------------------- ------------ --------------194
0.159341 22 O pz
211
-0.156559 24 O py
Vector
Bfn.
----194
156
Vector
Bfn.
----139
49
Vector
Bfn.
----158
230
Vector
62 Occ=2.000000D+00 E=-7.012688D-01
MO Center= 5.3D-01, 4.7D-02, -1.1D+00, r^2= 9.7D+00
------------ ------------------- ------------ --------------0.241924 22 O pz
129
-0.212058 15 C px
0.199808 18 O px
266
0.150558 39 H s
63 Occ=2.000000D+00 E=-6.907971D-01
MO Center= -6.0D-02, 7.6D-01, -1.2D-02, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.201365 16 O py
156
0.199062 18 O px
-0.172128 6 C py
64 Occ=2.000000D+00 E=-6.846629D-01
MO Center= 4.0D-01, 4.1D+00, -9.9D-02, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.177858 18 O pz
221
0.175901 25 C pz
0.159259 26 N pz
95
0.153859 11 C pz
65 Occ=2.000000D+00 E=-6.712407D-01
MO Center= 9.5D-01, -4.8D-01, -1.3D-01, r^2= 1.6D+01

----- ------------ --------------194
0.159525 22 O pz

----- ------------ ---------------
Vector
66 Occ=2.000000D+00 E=-6.646025D-01
MO Center= 7.4D-01, 4.9D-01, -3.9D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------68
0.147101 8 C pz
95
-0.140512 11 C pz
Vector
Bfn.
----165
221
166
84
67 Occ=2.000000D+00 E=-6.505754D-01
MO Center= -4.9D-02, 3.6D+00, 2.1D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.247041 19 O px
219
-0.188166 25 C px
-0.184713 25 C pz
168
-0.183049 19 O s
-0.167199 19 O py
211
0.166204 24 O py
-0.157027 10 C px
Vector
68 Occ=2.000000D+00 E=-6.457121D-01
MO Center= -1.5D-01, 1.5D+00, 3.4D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------95
0.163124 11 C pz
140
-0.160421 16 O pz
Vector
Bfn.
----175
177
239
69 Occ=2.000000D+00 E=-6.444234D-01
MO Center= 3.3D-01, -1.5D+00, 2.5D-02, r^2= 1.2D+01
------------ ------------------- ------------ ---------------0.185207 20 O py
111
0.175794 13 C px
-0.167138 20 O s
148
0.165470 17 O py
0.161038 27 N pz
Vector
70 Occ=2.000000D+00 E=-6.342867D-01
MO Center= 3.8D-02, -7.6D-02, 9.7D-02, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------58
0.143816 7 C py
85
-0.136886 10 C py
Vector
Bfn.
----131
130
71 Occ=2.000000D+00 E=-6.274173D-01
MO Center= 1.9D-01, 4.9D-01, -9.4D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.201279 15 C pz
192
-0.186150 22 O px
-0.173685 15 C py
270
-0.156760 41 H s
Vector
72 Occ=2.000000D+00 E=-6.242029D-01
MO Center= 2.5D-01, -1.7D+00, 8.2D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------201
0.202035 23 O px
Vector
Bfn.
----184
93
Vector
73 Occ=2.000000D+00 E=-6.130042D-01
MO Center= -2.5D-01, 2.2D+00, 1.5D-01, r^2= 2.4D+01
------------ ------------------- ------------ ---------------0.205345 21 O py
94
0.199500 11 C py
-0.177777 11 C px
288
-0.164438 50 H s
74 Occ=2.000000D+00 E=-6.072370D-01
MO Center= -1.2D+00, 1.0D+00, 8.5D-02, r^2= 2.3D+01

----- ------------ ------------------- ------------ --------------184
0.273897 21 O py
102
0.174096 12 C px
188
0.169077 21 O py
93
-0.159235 11 C px
94
0.154172 11 C py
250
0.152143 31 H s
Vector
75 Occ=2.000000D+00 E=-6.009691D-01
MO Center= 4.3D-01, -5.7D-01, 2.7D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------201
0.149210 23 O px
158
0.136485 18 O pz
Vector
Bfn.
----66
130
156
Vector
Bfn.
----122
252
76 Occ=2.000000D+00 E=-5.992735D-01
MO Center= 7.1D-01, 2.1D+00, -3.2D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.183988 8 C px
211
0.181572 24 O py
-0.176615 15 C py
210
0.172472 24 O px
-0.164019 18 O px
94
-0.155613 11 C py
77 Occ=2.000000D+00 E=-5.897869D-01
MO Center= 1.6D+00, -2.6D+00, -7.3D-01, r^2= 9.1D+00
------------ ------------------- ------------ --------------0.225041 14 C pz
121
-0.183778 14 C py
0.170729 32 H s
254
-0.159550 33 H s
Vector
78 Occ=2.000000D+00 E=-5.858337D-01
MO Center= -1.7D-01, 1.7D-01, 2.7D-02, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------201
-0.143735 23 O px
139
0.139331 16 O py
Vector
79 Occ=2.000000D+00 E=-5.737883D-01
MO Center= 4.8D-02, 7.8D-01, 5.0D-02, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------66
0.168788 8 C px
Vector
Bfn.
----212
167
Vector
Bfn.
----14
212
Vector
Bfn.
----104
138
80 Occ=2.000000D+00 E=-5.703645D-01
MO Center= 3.8D-01, 1.9D+00, 4.7D-01, r^2= 2.2D+01
------------ ------------------- ------------ ---------------0.175210 24 O pz
158
0.168952 18 O pz
-0.165655 19 O pz
81 Occ=2.000000D+00 E=-5.584902D-01
MO Center= -1.8D-02, -1.8D+00, 6.3D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.190103 2 C pz
201
-0.168111 23 O px
-0.152634 24 O pz
203
0.151169 23 O pz
82 Occ=2.000000D+00 E=-5.525937D-01
MO Center= -8.8D-01, -1.5D+00, -3.4D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.185107 12 C pz
149
-0.180941 17 O pz
-0.154451 16 O px
Vector
Bfn.
----103
183
142
Vector
Bfn.
----138
148
Vector
Bfn.
----212
59
Vector
Bfn.
----121
175
212
83 Occ=2.000000D+00 E=-5.495723D-01
MO Center= -1.2D+00, -9.6D-01, -3.2D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.227979 12 C py
138
-0.219658 16 O px
0.190349 21 O px
48
0.184286 6 C px
-0.178808 16 O px
84 Occ=2.000000D+00 E=-5.447667D-01
MO Center= -7.2D-01, -2.0D+00, 1.2D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.191525 16 O px
142
0.165350 16 O px
0.155338 17 O py
85 Occ=2.000000D+00 E=-5.360635D-01
MO Center= 7.6D-01, 7.8D-01, 5.4D-01, r^2= 9.6D+00
------------ ------------------- ------------ --------------0.413762 24 O pz
216
0.340784 24 O pz
-0.150715 7 C pz
86 Occ=2.000000D+00 E=-5.337342D-01
MO Center= 1.6D+00, -2.3D+00, -5.0D-01, r^2= 9.6D+00
------------ ------------------- ------------ --------------0.200497 14 C py
120
0.186663 14 C px
0.178367 20 O py
256
0.173026 34 H s
-0.151264 24 O pz
Vector
87 Occ=2.000000D+00 E=-5.233387D-01
MO Center= 6.1D-01, -2.4D+00, -3.6D-01, r^2= 9.9D+00
----- ------------ ------------------- ------------ --------------120
0.191397 14 C px
23
0.175082 3 C pz
Vector
Bfn.
----192
183
Vector
Bfn.
----103
202
142
Vector
Bfn.
----166
231
222
88 Occ=2.000000D+00 E=-5.125698D-01
MO Center= 2.1D-01, -1.3D+00, -8.5D-01, r^2= 8.4D+00
------------ ------------------- ------------ --------------0.213420 22 O px
196
0.166344 22 O px
0.163930 21 O px
129
-0.156589 15 C px
89 Occ=2.000000D+00 E=-5.085859D-01
MO Center= -1.1D+00, -2.5D+00, 3.1D-01, r^2= 8.8D+00
------------ ------------------- ------------ ---------------0.183547 12 C py
138
-0.177712 16 O px
-0.177317 23 O py
24
0.167907 3 C s
-0.152802 16 O px
90 Occ=2.000000D+00 E=-4.928138D-01
MO Center= -5.9D-02, 3.4D+00, 3.3D-01, r^2= 2.0D+01
------------ ------------------- ------------ --------------0.450993 19 O py
170
0.336300 19 O py
0.287251 26 N s
233
0.168925 26 N py
-0.152643 25 C s
Vector
Bfn.
----166
231
194
Vector
Bfn.
----193
197
196
69
Vector
Bfn.
----234
167
232
165
Vector
Bfn.
----193
197
68
Vector
Bfn.
----193
4
Vector
Bfn.
----149
31
202
138
4
Vector
Bfn.
----202
183
206
187
102
91 Occ=2.000000D+00 E=-4.917663D-01
MO Center= 8.0D-01, -2.6D-01, -9.8D-02, r^2= 2.2D+01
------------ ------------------- ------------ --------------0.282081 19 O py
170
0.210821 19 O py
0.171626 26 N s
202
0.155412 23 O py
-0.152329 22 O pz
92 Occ=2.000000D+00 E=-4.795039D-01
MO Center= 5.2D-01, -4.9D-01, -1.2D+00, r^2= 7.3D+00
------------ ------------------- ------------ --------------0.321573 22 O py
192
0.268969 22 O px
0.258104 22 O py
140
-0.239603 16 O pz
0.212263 22 O px
144
-0.198433 16 O pz
-0.184637 8 C s
93 Occ=2.000000D+00 E=-4.719428D-01
MO Center= 2.8D-03, 4.0D+00, 4.1D-01, r^2= 9.1D+00
------------ ------------------- ------------ --------------0.352142 26 N pz
230
0.347972 26 N pz
-0.269612 19 O pz
228
-0.226306 26 N px
-0.220701 26 N px
171
-0.217894 19 O pz
0.197978 19 O px
169
0.160837 19 O px
94 Occ=2.000000D+00 E=-4.681913D-01
MO Center= 1.7D-01, -2.4D-01, -4.9D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.292342 22 O py
140
0.243965 16 O pz
0.241136 22 O py
144
0.199210 16 O pz
0.155838 8 C pz
95 Occ=2.000000D+00 E=-4.660542D-01
MO Center= -1.5D-01, -1.9D+00, -9.3D-03, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.268755 22 O py
197
0.219138 22 O py
0.185398 1 C py
202
-0.179934 23 O py
96 Occ=2.000000D+00 E=-4.607592D-01
MO Center= -1.2D+00, -2.5D+00, 2.5D-01, r^2= 6.8D+00
------------ ------------------- ------------ --------------0.248351 17 O pz
153
0.213160 17 O pz
0.193893 4 C py
148
-0.186615 17 O py
0.183067 23 O py
33
-0.173961 4 C s
-0.165835 16 O px
152
-0.162699 17 O py
-0.157100 1 C py
142
-0.154923 16 O px
97 Occ=2.000000D+00 E=-4.342971D-01
MO Center= -1.8D+00, -2.8D+00, 3.3D-01, r^2= 6.9D+00
------------ ------------------- ------------ --------------0.234074 23 O py
32
0.219220 4 C pz
0.217113 21 O px
149
-0.215637 17 O pz
0.197168 23 O py
153
-0.183271 17 O pz
0.181818 21 O px
4
0.166740 1 C py
-0.165610 12 C px
Vector
Bfn.
----147
183
203
148
152
Vector
Bfn.
----203
185
207
176
152
98 Occ=2.000000D+00 E=-4.219160D-01
MO Center= -1.7D+00, -2.7D+00, 3.7D-01, r^2= 6.7D+00
------------ ------------------- ------------ ---------------0.254456 17 O px
24
0.242123 3 C s
0.237293 21 O px
151
-0.211728 17 O px
0.208784 23 O pz
187
0.201874 21 O px
0.190052 17 O py
207
0.171066 23 O pz
0.153620 17 O py
99 Occ=2.000000D+00 E=-4.117762D-01
MO Center= -1.5D+00, -3.0D+00, 2.1D-01, r^2= 9.6D+00
------------ ------------------- ------------ ---------------0.248691 23 O pz
183
0.238500 21 O px
-0.226716 21 O pz
148
-0.199084 17 O py
-0.198548 23 O pz
187
0.197461 21 O px
-0.190226 20 O pz
189
-0.185798 21 O pz
-0.169331 17 O py
Vector 100 Occ=2.000000D+00 E=-4.017690D-01

MO Center= 1.7D+00, -2.1D+00, -4.2D-02, r^2= 5.4D+00
----- ------------ ------------------- ------------ --------------174
0.385053 20 O px
176
-0.300044 20 O pz
178
0.293172 20 O px
240
0.261742 27 N s
180
-0.221263 20 O pz
123
-0.195892 14 C s
175
-0.164394 20 O py
148
0.161506 17 O py
115
0.160029 13 C px
241
0.159600 27 N px
Vector 101 Occ=2.000000D+00 E=-3.965399D-01
MO Center= -1.1D+00, -3.1D+00, 5.6D-01, r^2= 8.0D+00
----- ------------ ------------------- ------------ --------------185
0.248414 21 O pz
189
0.212361 21 O pz
203
0.201386 23 O pz
104
-0.184123 12 C pz
12
0.174526 2 C px
22
-0.165522 3 C py
176
-0.165139 20 O pz
207
0.165834 23 O pz
Vector 102 Occ=2.000000D+00 E=-3.857816D-01
MO Center= -1.0D+00, -3.3D+00, 9.3D-01, r^2= 7.4D+00
----- ------------ ------------------- ------------ --------------203
0.355506 23 O pz
207
0.293433 23 O pz
185
-0.239901 21 O pz
189
-0.204512 21 O pz
14
-0.190981 2 C pz
3
0.167007 1 C px
176
-0.157950 20 O pz
Vector 103 Occ=2.000000D+00 E=-3.556186D-01
MO Center= 9.0D-01, -2.5D+00, 4.3D-01, r^2= 4.0D+00
----- ------------ ------------------- ------------ --------------243
-0.282171 27 N pz
242
0.275676 27 N py
238
0.269072 27 N py
239
-0.264551 27 N pz
174
0.201081 20 O px
176
0.185533 20 O pz
178
0.178032 20 O px
180
0.171775 20 O pz
237
-0.154906 27 N px
Vector 104 Occ=2.000000D+00 E=-1.712093D-01
MO Center= -1.6D+00, -3.6D+00, 9.4D-01, r^2= 2.5D+00

----- ------------ ------------------- ------------ --------------9
0.376416 1 C pz
5
0.347892 1 C pz
7
-0.344129 1 C px
3
-0.315795 1 C px
293
-0.237300 52 H s
263
-0.221331 37 H s
6
-0.186819 1 C s
105
0.153116 12 C s
259
-0.151369 35 H s
Vector 105 Occ=0.000000D+00 E=-1.683449D-02
MO Center= 2.2D-01, 3.3D+00, -1.3D+00, r^2= 2.0D+00
----- ------------ ------------------- ------------ --------------79
0.624632 9 C px
75
0.476192 9 C px
160
-0.404154 18 O px
156
-0.321106 18 O px
231
-0.246263 26 N s
291
0.203191 51 H s
60
-0.179563 7 C s
81
0.166790 9 C pz
90
0.166536 10 C pz
Vector 106 Occ=0.000000D+00 E= 1.196337D-01
MO Center= -2.0D-02, 5.8D+00, 7.7D-01, r^2= 3.0D+00
----- ------------ ------------------- ------------ --------------225
0.501627 25 C pz
287
-0.491365 49 H s
285
0.468656 48 H s
221
0.376681 25 C pz
223
-0.372159 25 C px
78
-0.361510 9 C s
171
-0.348423 19 O pz
219
-0.276197 25 C px
234
-0.268462 26 N pz
169
0.247888 19 O px
Vector 107 Occ=0.000000D+00 E= 1.493977D-01
MO Center= 2.6D-03, 1.9D+00, -7.2D-01, r^2= 6.3D+00
----- ------------ ------------------- ------------ --------------159
0.917518 18 O s
291
-0.733173 51 H s
60
0.686680 7 C s
281
-0.593943 46 H s
71
-0.550749 8 C py
275
-0.425689 43 H s
78
-0.412514 9 C s
87
0.365330 10 C s
81
0.345757 9 C pz
141
-0.340477 16 O s
Vector 108 Occ=0.000000D+00 E= 1.607439D-01
MO Center= -3.2D-01, 2.5D+00, -5.8D-01, r^2= 8.0D+00
----- ------------ ------------------- ------------ --------------265
1.051880 38 H s
291
0.866610 51 H s
275
0.709016 43 H s
87
-0.694332 10 C s
60
-0.648283 7 C s
281
0.632802 46 H s
51
-0.612392 6 C s
80
-0.472815 9 C py
78
-0.461713 9 C s
88
0.444981 10 C px
Vector 109 Occ=0.000000D+00 E= 1.821040D-01
MO Center= 1.3D+00, 4.2D+00, 1.3D+00, r^2= 9.1D+00
----- ------------ ------------------- ------------ --------------96
1.324548 11 C s
283
-1.038602 47 H s
231
0.963714 26 N s
289
-0.896388 50 H s
213
0.604883 24 O s
285
-0.546701 48 H s
287
-0.494999 49 H s
61
-0.393176 7 C px
279
-0.364204 45 H s
89
-0.319543 10 C py
Vector 110 Occ=0.000000D+00 E= 1.909164D-01
MO Center= 4.2D-01, 2.3D+00, -9.8D-01, r^2= 1.5D+01

----- ------------ ------------------- ------------ --------------265
1.601494 38 H s
78
-1.188192 9 C s
80
-0.830270 9 C py
275
-0.490418 43 H s
291
-0.450320 51 H s
87
0.403440 10 C s
54
-0.357908 6 C pz
96
-0.337068 11 C s
88
-0.318115 10 C px
90
-0.291484 10 C pz
Vector 111 Occ=0.000000D+00 E= 1.935305D-01
MO Center= 1.3D+00, -4.9D-01, -4.6D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------265
0.749562 38 H s
78
-0.630289 9 C s
87
0.600179 10 C s
275
-0.537965 43 H s
80
-0.471981 9 C py
273
0.469674 42 H s
255
0.453201 33 H s
291
-0.440939 51 H s
96
0.415822 11 C s
117
0.343374 13 C pz
Vector 112 Occ=0.000000D+00 E= 2.138108D-01
MO Center= 1.1D+00, 2.0D+00, 7.2D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------96
1.025657 11 C s
213
-0.879194 24 O s
289
-0.713451 50 H s
87
0.684573 10 C s
279
0.681651 45 H s
60
0.569671 7 C s
273
0.558718 42 H s
69
-0.545829 8 C s
61
0.471304 7 C px
287
-0.457785 49 H s
Vector 113 Occ=0.000000D+00 E= 2.221605D-01
MO Center= -8.8D-01, 8.1D-01, 3.5D-01, r^2= 8.3D+00
----- ------------ ------------------- ------------ --------------281
1.348625 46 H s
275
-1.131645 43 H s
60
-1.034547 7 C s
52
-0.905003 6 C px
69
0.777702 8 C s
277
0.762074 44 H s
87
0.708229 10 C s
42
-0.695582 5 C s
132
0.660623 15 C s
63
-0.650460 7 C pz
Vector 114 Occ=0.000000D+00 E= 2.261499D-01
MO Center= -7.4D-01, 3.1D+00, 4.8D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------291
-1.187639 51 H s
96
1.108910 11 C s
87
0.960280 10 C s
275
0.807879 43 H s
51
-0.778622 6 C s
287
-0.762245 49 H s
222
-0.707874 25 C s
285
-0.706281 48 H s
88
-0.662308 10 C px
78
-0.504292 9 C s
Vector 115 Occ=0.000000D+00 E= 2.311707D-01
MO Center= 1.4D-01, 4.0D+00, 8.0D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------87
1.423417 10 C s
96
-1.242635 11 C s
285
0.964516 48 H s
287
0.936770 49 H s
283
-0.599470 47 H s
291
-0.579040 51 H s
69
0.561999 8 C s
98
-0.513998 11 C py
51
-0.474408 6 C s
62
-0.426384 7 C py
Vector 116 Occ=0.000000D+00 E= 2.440896D-01
MO Center= 5.8D-01, -6.7D-01, -9.6D-01, r^2= 1.6D+01

----- ------------ ------------------- ------------ --------------132
1.357018 15 C s
271
-0.878045 41 H s
123
0.830363 14 C s
269
-0.731044 40 H s
133
-0.523331 15 C px
261
-0.511180 36 H s
87
-0.506132 10 C s
253
-0.492613 32 H s
295
-0.470407 53 H s
62
0.457869 7 C py
Vector 117 Occ=0.000000D+00 E= 2.499258D-01
MO Center= 4.4D-01, 7.1D-01, -6.9D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------51
0.750662 6 C s
273
-0.753021 42 H s
123
-0.715450 14 C s
269
0.694476 40 H s
289
-0.592198 50 H s
78
-0.574461 9 C s
271
-0.555324 41 H s
89
0.550461 10 C py
265
0.527883 38 H s
70
0.511834 8 C px
Vector 118 Occ=0.000000D+00 E= 2.528065D-01
MO Center= 4.9D-01, -6.2D-01, 7.3D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------132
0.833327 15 C s
261
0.781024 36 H s
295
0.670468 53 H s
69
-0.592386 8 C s
15
-0.572264 2 C s
271
-0.522315 41 H s
269
-0.495567 40 H s
285
0.488660 48 H s
87
-0.483171 10 C s
88
-0.484619 10 C px
Vector 119 Occ=0.000000D+00 E= 2.600042D-01
MO Center= 4.6D-01, 1.1D+00, 4.5D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------69
0.906928 8 C s
281
-0.862286 46 H s
289
0.716373 50 H s
271
-0.712249 41 H s
132
0.706982 15 C s
88
0.670039 10 C px
261
0.604433 36 H s
291
0.600588 51 H s
87
0.591206 10 C s
273
-0.577811 42 H s
Vector 120 Occ=0.000000D+00 E= 2.691504D-01
MO Center= -1.4D+00, -4.9D-01, 2.3D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------251
0.690420 31 H s
291
0.689864 51 H s
60
0.681385 7 C s
293
0.651435 52 H s
281
-0.638640 46 H s
33
-0.569806 4 C s
277
0.543196 44 H s
87
-0.525118 10 C s
186
-0.525837 21 O s
88
0.469003 10 C px
Vector 121 Occ=0.000000D+00 E= 2.694702D-01
MO Center= 9.1D-01, -1.1D+00, -1.1D+00, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------123
1.156791 14 C s
132
-1.012828 15 C s
271
0.999333 41 H s
253
-0.686796 32 H s
135
0.547985 15 C pz
257
-0.538079 34 H s
60
0.505385 7 C s
24
-0.469957 3 C s
273
-0.466246 42 H s
269
0.459676 40 H s
Vector 122 Occ=0.000000D+00 E= 2.803365D-01
MO Center= 6.5D-01, 6.6D-01, -1.6D-01, r^2= 2.3D+01

----- ------------ ------------------- ------------ --------------123
1.079647 14 C s
287
0.759551 49 H s
273
-0.598083 42 H s
257
-0.594618 34 H s
277
-0.593336 44 H s
87
0.531495 10 C s
253
-0.525343 32 H s
89
-0.500130 10 C py
60
-0.484692 7 C s
42
0.468261 5 C s
Vector 123 Occ=0.000000D+00 E= 2.828404D-01
MO Center= 1.8D-01, 4.9D+00, 9.4D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------285
1.363843 48 H s
287
-1.317134 49 H s
99
1.002631 11 C pz
97
-0.803732 11 C px
273
-0.386867 42 H s
89
-0.358766 10 C py
223
0.353236 25 C px
251
-0.352917 31 H s
225
-0.345733 25 C pz
69
0.340187 8 C s
Vector 124 Occ=0.000000D+00 E= 2.857509D-01
MO Center= -1.2D+00, -1.2D-01, 4.2D-01, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------251
0.709145 31 H s
275
-0.690635 43 H s
281
0.669567 46 H s
287
-0.648391 49 H s
51
0.627484 6 C s
123
0.620793 14 C s
60
-0.605730 7 C s
186
-0.561349 21 O s
277
-0.504446 44 H s
285
0.502128 48 H s
Vector 125 Occ=0.000000D+00 E= 2.912558D-01
MO Center= 8.5D-01, 3.4D+00, 8.6D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------289
-1.271443 50 H s
283
1.229554 47 H s
96
0.995319 11 C s
231
-0.847059 26 N s
98
-0.585548 11 C py
271
0.555185 41 H s
69
0.530596 8 C s
269
-0.470293 40 H s
232
-0.446781 26 N px
281
-0.435571 46 H s
Vector 126 Occ=0.000000D+00 E= 2.993312D-01
MO Center= -8.8D-01, -1.8D+00, -3.7D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------249
1.129225 30 H s
69
0.878853 8 C s
105
-0.882515 12 C s
51
-0.670357 6 C s
295
0.649119 53 H s
279
0.511458 45 H s
72
0.469810 8 C pz
132
-0.458145 15 C s
150
0.460278 17 O s
78
-0.454352 9 C s
Vector 127 Occ=0.000000D+00 E= 3.030454D-01
MO Center= -8.0D-01, -1.1D+00, 3.4D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------69
0.814389 8 C s
263
-0.745851 37 H s
72
0.670105 8 C pz
277
-0.653950 44 H s
52
-0.613818 6 C px
42
0.543582 5 C s
78
-0.546154 9 C s
51
-0.524885 6 C s
150
-0.520146 17 O s
247
0.515488 29 H s
Vector 128 Occ=0.000000D+00 E= 3.079389D-01
MO Center= -2.1D-02, -1.9D-01, -6.7D-01, r^2= 1.8D+01

----- ------------ ------------------- ------------ --------------271
0.825488 41 H s
273
-0.814533 42 H s
135
0.752741 15 C pz
247
-0.689791 29 H s
105
0.672341 12 C s
123
-0.653505 14 C s
269
-0.644581 40 H s
70
0.636452 8 C px
87
0.580263 10 C s
96
-0.521646 11 C s
Vector 129 Occ=0.000000D+00 E= 3.119518D-01
MO Center= -4.2D-02, 1.4D+00, -1.8D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------78
1.511530 9 C s
51
1.441139 6 C s
60
-1.122643 7 C s
90
0.871438 10 C pz
87
-0.857323 10 C s
222
0.788541 25 C s
81
0.637509 9 C pz
63
0.630146 7 C pz
88
-0.553811 10 C px
275
-0.549558 43 H s
Vector 130 Occ=0.000000D+00 E= 3.173765D-01
MO Center= 4.3D-02, -2.1D+00, -3.2D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------123
0.935535 14 C s
253
-0.822802 32 H s
33
-0.803559 4 C s
255
-0.753112 33 H s
293
0.744254 52 H s
105
-0.581085 12 C s
124
-0.556721 14 C px
24
0.514707 3 C s
257
0.511739 34 H s
114
-0.459340 13 C s
Vector 131 Occ=0.000000D+00 E= 3.229839D-01
MO Center= 1.5D+00, -2.5D+00, -7.8D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------257
1.639412 34 H s
124
-0.872322 14 C px
125
-0.689936 14 C py
33
0.665632 4 C s
253
-0.665132 32 H s
293
-0.612857 52 H s
105
0.563701 12 C s
78
-0.520506 9 C s
60
0.477517 7 C s
123
-0.433267 14 C s
Vector 132 Occ=0.000000D+00 E= 3.281655D-01
MO Center= -7.3D-01, -8.6D-01, 6.3D-02, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------132
-1.076901 15 C s
69
0.998527 8 C s
279
0.821615 45 H s
247
-0.690509 29 H s
15
0.654547 2 C s
105
0.643688 12 C s
293
0.630183 52 H s
24
0.616575 3 C s
263
-0.609197 37 H s
269
0.596164 40 H s
Vector 133 Occ=0.000000D+00 E= 3.362393D-01
MO Center= -2.0D-01, 8.8D-01, -4.7D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------62
0.939036 7 C py
54
0.878662 6 C pz
89
0.857285 10 C py
222
0.684333 25 C s
134
-0.673177 15 C py
70
-0.665793 8 C px
275
0.653300 43 H s
69
0.646484 8 C s
78
-0.619813 9 C s
271
0.609710 41 H s
Vector 134 Occ=0.000000D+00 E= 3.421511D-01
MO Center= -5.8D-01, 6.2D-01, 5.4D-01, r^2= 2.7D+01

----- ------------ ------------------- ------------ --------------222
1.820853 25 C s
105
0.997075 12 C s
96
-0.909305 11 C s
247
-0.883299 29 H s
98
0.870077 11 C py
231
-0.685683 26 N s
123
0.644765 14 C s
60
-0.595249 7 C s
99
0.562158 11 C pz
223
0.558208 25 C px
Vector 135 Occ=0.000000D+00 E= 3.491796D-01
MO Center= 1.1D+00, -1.8D+00, -5.1D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------255
1.387804 33 H s
253
-0.957499 32 H s
222
0.819650 25 C s
126
0.747973 14 C pz
295
-0.749830 53 H s
124
0.713638 14 C px
90
-0.571227 10 C pz
96
-0.546121 11 C s
15
-0.528804 2 C s
27
0.530034 3 C pz
Vector 136 Occ=0.000000D+00 E= 3.511718D-01
MO Center= 1.2D-01, 1.9D-01, 4.3D-01, r^2= 2.5D+01
----- ------------ ------------------- ------------ --------------222
1.440250 25 C s
123
-0.988329 14 C s
96
-0.820163 11 C s
98
0.748844 11 C py
259
-0.745705 35 H s
277
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293
0.678287 52 H s
231
-0.651987 26 N s
33
-0.606275 4 C s
223
0.580269 25 C px
Vector 137 Occ=0.000000D+00 E= 3.548158D-01
MO Center= 5.4D-01, -4.7D-01, 3.2D-03, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------222
1.273881 25 C s
253
0.916218 32 H s
255
-0.870136 33 H s
295
-0.706944 53 H s
277
0.699390 44 H s
90
-0.677674 10 C pz
42
-0.615939 5 C s
125
0.616845 14 C py
78
-0.586227 9 C s
80
0.560780 9 C py
Vector 138 Occ=0.000000D+00 E= 3.715678D-01
MO Center= -2.3D-03, 2.8D-01, 2.4D-02, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------222
0.969109 25 C s
81
0.912398 9 C pz
168
-0.846174 19 O s
87
-0.831639 10 C s
263
-0.817467 37 H s
15
0.779414 2 C s
24
-0.759624 3 C s
60
0.752690 7 C s
269
-0.746407 40 H s
295
0.655188 53 H s
Vector 139 Occ=0.000000D+00 E= 3.740280D-01
MO Center= -7.5D-02, -8.4D-01, -1.0D+00, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------132
1.521240 15 C s
69
-1.211106 8 C s
72
0.987560 8 C pz
135
0.970699 15 C pz
71
0.943273 8 C py
249
0.884448 30 H s
133
0.794485 15 C px
114
0.745320 13 C s
134
0.661079 15 C py
60
0.657703 7 C s
Vector 140 Occ=0.000000D+00 E= 3.791159D-01
MO Center= -2.4D-01, -8.8D-01, 4.0D-01, r^2= 1.6D+01

----- ------------ ------------------- ------------ --------------222
-0.956456 25 C s
53
0.915958 6 C py
263
-0.890616 37 H s
71
-0.796744 8 C py
132
-0.781942 15 C s
277
0.727194 44 H s
259
-0.720049 35 H s
60
-0.699367 7 C s
240
0.679919 27 N s
123
-0.669131 14 C s
Vector 141 Occ=0.000000D+00 E= 3.859012D-01
MO Center= 1.2D-01, 5.7D-01, 2.5D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------69
1.055766 8 C s
24
0.980321 3 C s
168
-0.867333 19 O s
223
-0.841510 25 C px
81
0.816946 9 C pz
61
0.807907 7 C px
87
-0.787525 10 C s
114
0.745155 13 C s
88
-0.714785 10 C px
43
-0.676152 5 C px
Vector 142 Occ=0.000000D+00 E= 3.914840D-01
MO Center= 3.9D-01, -1.4D+00, 6.7D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------240
1.219176 27 N s
295
-1.001491 53 H s
27
0.993039 3 C pz
51
-0.725945 6 C s
26
0.649343 3 C py
53
-0.628053 6 C py
263
0.598235 37 H s
90
0.583480 10 C pz
279
0.565315 45 H s
257
0.559917 34 H s
Vector 143 Occ=0.000000D+00 E= 4.088274D-01
MO Center= -1.7D+00, -2.8D+00, -3.8D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------245
1.060449 28 H s
247
-0.971204 29 H s
249
0.922659 30 H s
107
-0.849462 12 C py
6
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108
0.673546 12 C pz
24
0.626767 3 C s
8
0.582985 1 C py
15
-0.565803 2 C s
269
-0.546699 40 H s
Vector 144 Occ=0.000000D+00 E= 4.119813D-01
MO Center= -2.5D-02, 2.9D-01, 2.6D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------54
1.023852 6 C pz
90
-0.972692 10 C pz
61
0.899340 7 C px
62
0.830936 7 C py
63
0.778507 7 C pz
51
0.765495 6 C s
245
0.713641 28 H s
279
-0.676522 45 H s
53
0.628234 6 C py
60
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Vector 145 Occ=0.000000D+00 E= 4.129732D-01
MO Center= -9.0D-01, -2.1D+00, 4.8D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------6
1.096224 1 C s
15
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245
-1.015972 28 H s
105
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25
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62
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36
-0.678960 4 C pz
90
0.674318 10 C pz
26
-0.628541 3 C py
27
0.601040 3 C pz
Vector 146 Occ=0.000000D+00 E= 4.241276D-01
MO Center= -2.6D-01, -8.7D-01, -3.7D-01, r^2= 1.7D+01

----- ------------ ------------------- ------------ --------------114
1.416945 13 C s
62
-1.103250 7 C py
60
-0.952404 7 C s
87
0.951816 10 C s
89
-0.835094 10 C py
90
0.739016 10 C pz
80
0.719115 9 C py
106
0.672477 12 C px
126
-0.669075 14 C pz
249
-0.659730 30 H s
Vector 147 Occ=0.000000D+00 E= 4.326686D-01
MO Center= 4.1D-01, 3.7D-01, -5.2D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------60
1.684236 7 C s
114
1.346289 13 C s
89
1.239545 10 C py
78
1.147906 9 C s
80
-1.105014 9 C py
159
-0.950335 18 O s
87
-0.821821 10 C s
51
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69
0.697674 8 C s
63
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Vector 148 Occ=0.000000D+00 E= 4.406908D-01
MO Center= -1.5D+00, -2.8D+00, -2.6D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------114
1.490198 13 C s
293
1.011475 52 H s
105
0.949078 12 C s
106
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34
0.742401 4 C px
123
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35
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107
0.676441 12 C py
125
-0.670919 14 C py
126
-0.599460 14 C pz
Vector 149 Occ=0.000000D+00 E= 4.428666D-01
MO Center= -3.7D-01, -1.1D+00, 1.1D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------24
1.739192 3 C s
51
-1.661840 6 C s
52
-1.072306 6 C px
42
-1.033603 5 C s
114
-0.968495 13 C s
78
0.864866 9 C s
90
0.858576 10 C pz
44
0.831390 5 C py
62
-0.824945 7 C py
72
0.808865 8 C pz
Vector 150 Occ=0.000000D+00 E= 4.605592D-01
MO Center= -3.6D-01, -2.7D+00, 1.2D+00, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------245
0.997351 28 H s
26
-0.935603 3 C py
18
0.929703 2 C pz
43
0.760432 5 C px
114
-0.698302 13 C s
8
0.681580 1 C py
7
0.666348 1 C px
261
-0.656287 36 H s
44
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42
0.641877 5 C s
Vector 151 Occ=0.000000D+00 E= 4.683816D-01
MO Center= 7.6D-01, -1.3D+00, -3.8D-01, r^2= 9.7D+00
----- ------------ ------------------- ------------ --------------267
1.269224 39 H s
123
0.976004 14 C s
25
0.923565 3 C px
54
-0.873483 6 C pz
117
0.866906 13 C pz
273
-0.773068 42 H s
133
-0.725896 15 C px
42
0.717584 5 C s
70
0.667775 8 C px
259
-0.657972 35 H s
Vector 152 Occ=0.000000D+00 E= 4.775296D-01
MO Center= -3.9D-01, 2.8D+00, 3.0D-01, r^2= 1.8D+01

----- ------------ ------------------- ------------ --------------87
2.217958 10 C s
168
-1.592486 19 O s
223
-1.535738 25 C px
225
-1.189656 25 C pz
231
-1.127144 26 N s
96
1.095558 11 C s
222
1.036934 25 C s
81
-1.023190 9 C pz
232
0.963381 26 N px
88
0.719439 10 C px
Vector 153 Occ=0.000000D+00 E= 4.847886D-01
MO Center= -1.2D+00, -1.4D+00, 2.9D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------36
1.088388 4 C pz
108
1.087163 12 C pz
16
0.971095 2 C px
33
-0.951577 4 C s
51
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26
0.886386 3 C py
15
0.829331 2 C s
105
0.802531 12 C s
87
-0.786366 10 C s
81
0.748665 9 C pz
Vector 154 Occ=0.000000D+00 E= 5.146968D-01
MO Center= -2.5D-02, -8.4D-01, 6.0D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------51
-1.636643 6 C s
42
1.580423 5 C s
43
1.265452 5 C px
26
-1.198599 3 C py
24
-0.998845 3 C s
25
0.982687 3 C px
52
-0.975747 6 C px
72
0.845809 8 C pz
69
0.816159 8 C s
17
0.699567 2 C py
-----------------------------------------------------------write
read
awrite
aread
wait
-------------------calls:
6188
14
0
86618
86618
data(b): 3.24e+09 7.34e+06 0.00e+00 4.54e+10
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 = 0.02640439 y =
0.07181266 z = -0.01644553

-----------------17636.086940935085
-1124.062344431754
81.922190189049
-1124.062344431754
6227.103909581696
-33.392417344416
81.922190189049
-33.392417344416
19017.085719691840

-------------------------------------Atom
----------1 C
6
2 C
6
3 C
6
Charge
-----6.45
5.79
6.02
Shell Charges
------------------------------------------------------2.00 0.61 2.08 0.59 1.18
2.00 0.65 1.93 0.61 0.61
2.00 0.64 2.02 0.67 0.69
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
C
C
C
C
C
C
C
C
C
C
C
C
O
O
O
O
O
O
O
O
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
6
6
6
6
6
6
6
6
6
6
6
6
8
8
8
8
8
8
8
8
8
6
7
7
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5.96
5.46
5.92
5.85
5.91
5.50
6.11
6.53
5.92
5.25
6.51
5.97
8.77
8.74
8.61
8.61
8.72
8.78
8.77
8.76
8.75
5.24
7.89
7.83
0.87
0.83
0.84
0.61
0.81
0.80
0.80
0.59
0.62
0.91
0.69
0.50
0.76
0.79
0.70
0.77
0.86
0.54
0.76
0.55
0.78
0.77
0.81
0.70
0.89
0.82
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
0.53
0.55
0.55
0.49
0.53
0.53
0.53
0.48
0.49
0.55
0.53
0.51
0.54
0.54
0.53
0.54
0.55
0.51
0.54
0.49
0.53
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0.55
0.54
0.66
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0.65
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0.74
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0.66
0.88
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0.90
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0.74
0.74
0.74
0.34
0.28
0.29
0.12
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0.27
0.26
0.11
0.13
0.35
0.16
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0.25
0.17
0.24
0.30
0.03
0.22
0.06
0.25
0.25
0.28
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0.35
0.28
1.89
1.90
2.00
1.98
1.88
1.86
2.05
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1.98
1.91
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1.99
2.86
2.85
2.88
2.85
2.85
2.86
2.90
2.86
2.92
1.91
2.54
2.54
0.66
0.48
0.64
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0.70
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0.68
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0.60
0.26
0.72
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1.08
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1.04
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1.04
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1.05
1.02
0.24
0.93
0.91
0.75
0.40
0.64
0.58
0.65
0.46
0.74
1.02
0.67
0.34
1.02
0.69
1.95
1.93
1.78
1.78
1.88
1.99
1.93
1.97
1.92
0.34
1.69
1.64

-----------------------------------------------L
0
x y z
- - 0 0 0
total
-----0.000000
open
---0.000000
nuclear
------208.000000
1
1
1 0 0
0 1 0
1.775846
7.191158
0.000000
0.000000
5.346431
10.830837
0 0 1
2
2
2
2
2
2
2
1
1
0
0
0
0
1
0
2
1
0
0
0
1
0
1
2
-0.165534
0.000000
-1.707376
-147.353753
-4.922355
-0.607382
-121.249381
11.775626
-118.629684
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
2077.042935
622.386342
-49.964777
8249.208234
82.221026
1355.706352
6188 records with
0 large values
Line search:
new step= 0.77
-------Step 4
No.
---1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
Tag
Charge
X
Y
Z
---------------- ---------- -------------- -------------- -------------C
6.0000
-1.70897654
-3.78410776
1.03574838
C
6.0000
-0.67020406
-3.40617265
2.04236087
C
6.0000
0.26769743
-2.36834722
1.32924544
C
6.0000
-2.43578759
-2.73086460
0.32732325
C
6.0000
-0.66657908
-1.27582416
0.80181520
C
6.0000
-0.21716384
0.97693464
-0.20351971
C
6.0000
0.15311738
2.08365623
0.78483596
C
6.0000
0.63181743
1.07500071
-1.48391661
C
6.0000
0.14040515
3.51625862
-1.31831763
C
6.0000
-0.14110994
3.46978376
0.15914907
C
6.0000
0.76809347
6.79836161
1.66802235
C
6.0000
-3.15813439
-3.21555327
-0.95290399
C
6.0000
2.18705994
-2.74621670
-0.27366262
C
6.0000
2.71241456
-3.68031436
-1.31966477
C
6.0000
0.47782528
0.02552140
-2.63832908
O
8.0000
0.28005963
-0.26886448
0.30187575
O
8.0000
-1.47966009
-1.64530926
-0.26101347
O
8.0000
0.36323969
2.50647226
-2.01465843
O
8.0000
-0.98940001
6.00739032
0.21395455
O
8.0000
2.80095824
-1.70467094
0.06618755
O
8.0000
-4.17515073
-2.22921787
-1.33017855
O
8.0000
1.73659891
-0.67517896
-2.35047377
O
8.0000
0.09229324
-4.59406818
2.41440325
O
8.0000
1.57378793
2.05926431
1.04768033
C
6.0000
0.02790486
5.78151708
0.85211474
N
7.0000
0.58821154
4.52811320
0.84934110
N
7.0000
0.98036373
-3.02743728
0.25518880
H
1.0000
-2.09896413
-4.77631931
1.05070410
H
1.0000
-3.65408327
-4.15973468
-0.75202016
H
1.0000
-2.45904118
-3.38533777
-1.76025419
H
1.0000
-3.86411573
-1.38559672
-0.96915290
H
1.0000
2.85012217
-4.67831335
-0.92558287
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
2.05419639
3.67214751
0.37793078
1.00431924
-0.95038608
0.09723352
1.77956381
-0.43196296
0.49279051
1.67603694
-1.27896846
-1.25971406
1.80058690
-0.44605045
1.40735734
1.07649040
0.10494790
1.64567701
-1.21354412
-3.15982325
0.96739012
-3.70742487
-3.30699631
-3.76743881
-4.33170922
-2.92386647
4.43625306
-0.86135142
-0.55761949
0.48273443
1.12743869
1.01716882
-0.85226601
1.16922342
1.98069452
4.21494198
7.61089725
7.18029802
6.40355945
3.64989206
-2.08578972
-1.88964731
-2.17736746
-1.64216284
-0.06820108
2.65630663
2.99798295
-1.86826235
-1.41914285
-2.65364993
-3.62032133
-1.24513120
-0.41579665
1.61750289
1.11300959
1.68585900
1.30675057
1.02324835
2.43321603
2.15560722
0.22391539
0.87100973
2.00259455
Atomic Mass
----------C
O
N
H
12.000000
15.994910
14.003070
1.007825
2830.5622459019

---------------------------X
Y
Z
---------------- ---------------- ---------------5.6734459766
11.0979058060
-2.0477196861
NWChem SCF Module
-----------------
ao basis
functions
atoms
closed shells
open shells
charge
wavefunction
input vectors
output vectors
use symmetry
symmetry adapt
=
=
=
=
=
=
=
=
=
=
=
"ao basis"
295
53
104
0
0.00
RHF
./NoName.movecs
./NoName.movecs
F
F

-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C

6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
H
6-31G
2
2 2s
6430.2s
6430.4s

:
1.000E-04
30
1.000E-07
---------------------------------------------Integral file
= ./NoName.aoints.0
= 65536
=
0
=
16
64

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1402.7779881156 2.51D-01 1.41D-02 1708.4
2
-1402.7846983288 1.91D-02 2.57D-03 1721.1
3
-1402.7847624787 1.88D-04 2.87D-05 1744.6
4
-1402.7847624860 6.23D-06 1.15D-06 1764.6
Final RHF results
-----------------Total SCF
One-electron
Two-electron
Nuclear repulsion
energy
energy
energy
energy
= -1402.784762485994
= -7553.904618968165
= 3320.557610580254
= 2830.562245901917
Time for solution =

Final eigenvalues
-----------------
132.1s
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
1
-20.7632
-20.6303
-20.6124
-20.6026
-20.5677
-20.5428
-20.5171
-20.5090
-20.5043
-15.6677
-15.5554
-11.5043
-11.4404
-11.3931
-11.3926
-11.3822
-11.3708
-11.3515
-11.3479
-11.3318
-11.2878
-11.2551
-11.2502
-11.2478
-11.2373
-11.2149
-11.0823
-1.6045
-1.4776
-1.4602
-1.4295
-1.3788
-1.3618
-1.3429
-1.3212
-1.3085
-1.3030
-1.2079
-1.1638
-1.1539
-1.0718
-1.0402
-1.0175
-1.0004
-0.9862
-0.9632
-0.9474
-0.8920
-0.8824
-0.8581
-0.8440
-0.8404
-0.8042
-0.7937
-0.7825
-0.7724
-0.7658
-0.7426
-0.7312
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
-0.7263
-0.7173
-0.6975
-0.6904
-0.6855
-0.6718
-0.6655
-0.6507
-0.6458
-0.6449
-0.6329
-0.6279
-0.6246
-0.6134
-0.6074
-0.6016
-0.5993
-0.5919
-0.5867
-0.5737
-0.5709
-0.5597
-0.5536
-0.5498
-0.5466
-0.5355
-0.5334
-0.5237
-0.5125
-0.5096
-0.4939
-0.4930
-0.4809
-0.4720
-0.4690
-0.4680
-0.4635
-0.4370
-0.4244
-0.4132
-0.4026
-0.3982
-0.3877
-0.3550
-0.1730
-0.0160
0.1201
0.1489
0.1605
0.1828
0.1907
0.1930
0.2133
0.2213
0.2262
-------------------------------------
Vector
29 Occ=2.000000D+00 E=-1.477601D+00
MO Center= -4.7D-01, 5.6D+00, 4.7D-01, r^2= 1.5D+00

----- ------------ ------------------- ------------ --------------168
0.407743 19 O s
164
0.374271 19 O s
218
0.253850 25 C s
163
-0.173620 19 O s
Vector
Bfn.
----213
141
208
Vector
Bfn.
----141
213
150
Vector
Bfn.
----195
190
Vector
Bfn.
----177
110
172
Vector
Bfn.
----150
141
145
Vector
Bfn.
----231
168
83
Vector
Bfn.
----186
181
30 Occ=2.000000D+00 E=-1.460237D+00
MO Center= 9.2D-01, 1.5D+00, 7.5D-01, r^2= 3.0D+00
------------ ------------------- ------------ --------------0.401518 24 O s
209
0.360176 24 O s
0.226622 16 O s
137
0.190928 16 O s
-0.167333 24 O s
31 Occ=2.000000D+00 E=-1.429510D+00
MO Center= 2.3D-01, 1.1D-01, 4.1D-01, r^2= 3.2D+00
------------ ------------------- ------------ --------------0.389947 16 O s
137
0.322347 16 O s
-0.256524 24 O s
209
-0.229276 24 O s
0.177917 17 O s
136
-0.151907 16 O s
32 Occ=2.000000D+00 E=-1.378818D+00
MO Center= 1.6D+00, -7.3D-01, -1.9D+00, r^2= 1.8D+00
------------ ------------------- ------------ --------------0.463705 22 O s
191
0.402503 22 O s
-0.188149 22 O s
33 Occ=2.000000D+00 E=-1.361817D+00
MO Center= 2.3D+00, -2.0D+00, -2.3D-01, r^2= 2.0D+00
------------ ------------------- ------------ --------------0.401700 20 O s
173
0.353816 20 O s
0.244871 13 C s
195
-0.166489 22 O s
-0.164904 20 O s
34 Occ=2.000000D+00 E=-1.342944D+00
MO Center= -1.2D+00, -1.4D+00, -8.0D-02, r^2= 2.9D+00
------------ ------------------- ------------ --------------0.437456 17 O s
146
0.359627 17 O s
-0.232787 16 O s
137
-0.181922 16 O s
-0.170108 17 O s
35 Occ=2.000000D+00 E=-1.321157D+00
MO Center= 2.9D-01, 4.5D+00, 6.3D-01, r^2= 1.9D+00
------------ ------------------- ------------ --------------0.426910 26 N s
227
0.337789 26 N s
-0.202983 19 O s
164
-0.182639 19 O s
0.178205 10 C s
226
-0.167278 26 N s
36 Occ=2.000000D+00 E=-1.308485D+00
MO Center= -3.6D+00, -2.3D+00, -1.0D+00, r^2= 2.6D+00
------------ ------------------- ------------ --------------0.477841 21 O s
182
0.422559 21 O s
-0.195901 21 O s
Vector
Bfn.
----204
199
Vector
Bfn.
----240
177
235
Vector
Bfn.
----87
56
60
Vector
Bfn.
----65
69
Vector
Bfn.
----96
91
Vector
Bfn.
----20
119
Vector
Bfn.
----60
128
69
37 Occ=2.000000D+00 E=-1.303040D+00
MO Center= -1.1D-02, -4.2D+00, 2.2D+00, r^2= 2.1D+00
------------ ------------------- ------------ --------------0.485023 23 O s
200
0.425148 23 O s
-0.197307 23 O s
38 Occ=2.000000D+00 E=-1.207919D+00
MO Center= 1.1D+00, -2.8D+00, 3.4D-01, r^2= 2.1D+00
------------ ------------------- ------------ --------------0.422184 27 N s
236
0.347136 27 N s
-0.213849 20 O s
173
-0.187072 20 O s
-0.170404 27 N s
39 Occ=2.000000D+00 E=-1.163786D+00
MO Center= 1.3D-01, 2.9D+00, 2.5D-01, r^2= 4.7D+00
------------ ------------------- ------------ --------------0.206031 10 C s
83
0.204313 10 C s
0.180523 7 C s
231
-0.176028 26 N s
0.160525 7 C s
40 Occ=2.000000D+00 E=-1.153911D+00
MO Center= 3.6D-01, 1.9D+00, -1.1D+00, r^2= 4.6D+00
------------ ------------------- ------------ --------------0.253972 8 C s
74
-0.223895 9 C s
0.217521 8 C s
157
-0.210630 18 O py
41 Occ=2.000000D+00 E=-1.071822D+00
MO Center= 5.4D-01, 5.4D+00, 1.0D+00, r^2= 7.2D+00
------------ ------------------- ------------ --------------0.311382 11 C s
92
0.307046 11 C s
-0.161493 11 C s
42 Occ=2.000000D+00 E=-1.040226D+00
MO Center= 6.4D-01, -1.9D+00, 4.4D-01, r^2= 9.3D+00
------------ ------------------- ------------ --------------0.206275 3 C s
24
0.201200 3 C s
-0.154037 14 C s
43 Occ=2.000000D+00 E=-1.017549D+00
MO Center= 2.8D-01, 1.7D+00, -5.7D-01, r^2= 9.3D+00
------------ ------------------- ------------ --------------0.220117 7 C s
132
-0.176209 15 C s
-0.169418 15 C s
87
-0.165180 10 C s
-0.155368 8 C s
56
0.152483 7 C s
Vector
44 Occ=2.000000D+00 E=-1.000430D+00
MO Center= -1.4D+00, -1.4D+00, 7.1D-02, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------29
0.222826 4 C s
33
0.211787 4 C s
Vector
45 Occ=2.000000D+00 E=-9.862323D-01
MO Center= 1.2D+00, -2.5D+00, -4.9D-01, r^2= 1.1D+01

----- ------------ --------------123
0.282376 14 C s
240
-0.150101 27 N s
Vector
Bfn.
----51
87
Vector
Bfn.
----132
60
Vector
Bfn.
----229
218
Vector
Bfn.
----105
101
Vector
Bfn.
----69
60
66

----- ------------ --------------119
0.271573 14 C s
46 Occ=2.000000D+00 E=-9.632287D-01
MO Center= -1.1D-01, 2.7D-02, -1.9D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.219334 6 C s
141
-0.170376 16 O s
-0.152559 10 C s
47 Occ=2.000000D+00 E=-9.474280D-01
MO Center= 4.5D-01, 9.8D-01, -1.7D+00, r^2= 5.3D+00
------------ ------------------- ------------ --------------0.299100 15 C s
128
0.275911 15 C s
0.186806 7 C s
157
0.161133 18 O py
48 Occ=2.000000D+00 E=-8.920467D-01
MO Center= -2.2D-02, 2.8D+00, 6.6D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.247012 26 N py
228
-0.194711 26 N px
0.170825 25 C s
282
-0.153077 47 H s
49 Occ=2.000000D+00 E=-8.824211D-01
MO Center= -9.4D-01, -7.9D-01, 3.1D-01, r^2= 1.5D+01
------------ ------------------- ------------ ---------------0.198726 12 C s
15
0.197307 2 C s
-0.181294 12 C s
50 Occ=2.000000D+00 E=-8.580728D-01
MO Center= 3.2D-01, 2.1D+00, -7.7D-01, r^2= 5.7D+00
------------ ------------------- ------------ ---------------0.224286 8 C s
51
0.214239 6 C s
-0.212776 7 C s
76
-0.206688 9 C py
-0.166531 8 C px
Vector
51 Occ=2.000000D+00 E=-8.439683D-01
MO Center= 2.2D-02, 8.6D-01, -2.2D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------158
0.251298 18 O pz
76
-0.169783 9 C py
Vector
Bfn.
----76
42
Vector
Bfn.
----33
15
52 Occ=2.000000D+00 E=-8.404045D-01
MO Center= -2.5D-02, 2.5D-01, -2.1D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.220249 9 C py
158
-0.188004 18 O pz
0.185202 5 C s
53 Occ=2.000000D+00 E=-8.042285D-01
MO Center= -1.8D+00, -2.7D+00, 2.9D-01, r^2= 7.4D+00
------------ ------------------- ------------ --------------0.252388 4 C s
105
-0.232029 12 C s
-0.206702 2 C s
101
-0.182667 12 C s
29
Vector
Bfn.
----157
161
69
228
0.172608
4 C s
11
-0.169476
2 C s
54 Occ=2.000000D+00 E=-7.936775D-01
MO Center= 3.0D-01, 2.4D+00, -5.8D-01, r^2= 7.5D+00
------------ ------------------- ------------ --------------0.290008 18 O py
77
-0.204080 9 C pz
0.203501 18 O py
86
0.192950 10 C pz
0.185112 8 C s
76
-0.173720 9 C py
-0.158693 26 N px
Vector
55 Occ=2.000000D+00 E=-7.825098D-01
MO Center= 4.4D-01, -1.0D+00, 3.2D-01, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------237
0.209801 27 N px
Vector
56 Occ=2.000000D+00 E=-7.724042D-01
MO Center= 5.9D-01, 2.7D-01, 1.6D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------211
0.225499 24 O py
237
0.159126 27 N px
Vector
Bfn.
----230
228
Vector
Bfn.
----220
168
167
156
218
57 Occ=2.000000D+00 E=-7.658217D-01
MO Center= 3.6D-01, 3.1D+00, 3.3D-01, r^2= 7.1D+00
------------ ------------------- ------------ ---------------0.200553 26 N pz
84
0.191607 10 C px
-0.189449 26 N px
156
0.151485 18 O px
58 Occ=2.000000D+00 E=-7.425992D-01
MO Center= 5.0D-02, 4.3D+00, 4.4D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.224679 25 C py
222
0.183745 25 C s
-0.177338 19 O s
165
0.164572 19 O px
0.164951 19 O pz
93
-0.158981 11 C px
0.159450 18 O px
96
-0.155878 11 C s
0.155432 25 C s
Vector
59 Occ=2.000000D+00 E=-7.312146D-01
MO Center= -4.3D-01, -1.1D+00, 4.5D-01, r^2= 9.6D+00
----- ------------ ------------------- ------------ --------------238
0.154391 27 N py
Vector
Bfn.
----48
158
52
Vector
Bfn.
----59
211
60 Occ=2.000000D+00 E=-7.262721D-01
MO Center= -6.9D-02, 1.2D+00, -4.2D-02, r^2= 7.5D+00
------------ ------------------- ------------ --------------0.219786 6 C px
59
-0.201117 7 C pz
-0.199307 18 O pz
212
-0.157786 24 O pz
0.151037 6 C px
61 Occ=2.000000D+00 E=-7.172930D-01
MO Center= 3.0D-01, 2.6D+00, -4.5D-02, r^2= 8.8D+00
------------ ------------------- ------------ --------------0.170131 7 C pz
156
-0.162249 18 O px
-0.151379 24 O py
Vector
Bfn.
----194
156
Vector
Bfn.
----156
160
Vector
Bfn.
----158
230
62 Occ=2.000000D+00 E=-6.975222D-01
MO Center= 4.6D-01, -3.6D-01, -9.5D-01, r^2= 9.1D+00
------------ ------------------- ------------ ---------------0.224567 22 O pz
129
0.213559 15 C px
-0.151673 18 O px
193
0.150245 22 O py
63 Occ=2.000000D+00 E=-6.904003D-01
MO Center= 5.3D-02, 9.9D-01, -2.7D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.219215 18 O px
139
0.177268 16 O py
0.165280 18 O px
49
-0.159765 6 C py
64 Occ=2.000000D+00 E=-6.854950D-01
MO Center= 3.7D-01, 4.1D+00, -9.8D-02, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.175758 18 O pz
221
0.176621 25 C pz
0.158507 26 N pz
95
0.155878 11 C pz
Vector
65 Occ=2.000000D+00 E=-6.717971D-01
MO Center= 1.0D+00, -9.6D-01, -1.5D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------194
0.154817 22 O pz
Vector
Bfn.
----68
194
Vector
Bfn.
----165
168
166
169
66 Occ=2.000000D+00 E=-6.654784D-01
MO Center= 6.9D-01, 1.0D+00, -3.6D-01, r^2= 1.8D+01
------------ ------------------- ------------ --------------0.158033 8 C pz
95
-0.156901 11 C pz
-0.150283 22 O pz
67 Occ=2.000000D+00 E=-6.506690D-01
MO Center= -1.0D-01, 3.9D+00, 3.2D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.266047 19 O px
219
-0.208731 25 C px
-0.193774 19 O s
221
-0.187238 25 C pz
-0.178009 19 O py
211
0.159032 24 O py
0.151714 19 O px
Vector
68 Occ=2.000000D+00 E=-6.458216D-01
MO Center= -4.0D-01, 7.4D-01, 3.1D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------140
0.175443 16 O pz
Vector
Bfn.
----175
148
239
Vector
69 Occ=2.000000D+00 E=-6.449385D-01
MO Center= 3.8D-01, -1.6D+00, -1.5D-02, r^2= 1.1D+01
------------ ------------------- ------------ ---------------0.182468 20 O py
111
0.181066 13 C px
0.169286 17 O py
177
-0.162945 20 O s
0.157768 27 N pz
70 Occ=2.000000D+00 E=-6.328854D-01
MO Center= 2.6D-01, 1.5D-02, 1.6D-01, r^2= 1.5D+01

----- ------------ --------------58
0.145801 7 C py

----- ------------ --------------85
-0.141568 10 C py
Vector
71 Occ=2.000000D+00 E=-6.278743D-01
MO Center= 8.6D-02, -1.0D+00, -1.5D-02, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------201
0.215216 23 O px
131
-0.153755 15 C pz
Vector
72 Occ=2.000000D+00 E=-6.246145D-01
MO Center= 2.5D-01, 9.2D-02, -1.1D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------210
0.178388 24 O px
Vector
Bfn.
----184
188
Vector
Bfn.
----184
210
Vector
Bfn.
----112
201
Vector
Bfn.
----66
94
156
Vector
Bfn.
----122
252
Vector
Bfn.
----139
50
68
73 Occ=2.000000D+00 E=-6.134311D-01
MO Center= -8.6D-01, 7.8D-01, -4.3D-01, r^2= 2.2D+01
------------ ------------------- ------------ --------------0.255032 21 O py
94
-0.154778 11 C py
0.153800 21 O py
131
-0.152438 15 C pz
74 Occ=2.000000D+00 E=-6.074129D-01
MO Center= -5.0D-01, 2.1D+00, 4.8D-01, r^2= 2.3D+01
------------ ------------------- ------------ --------------0.217982 21 O py
93
-0.187519 11 C px
0.177950 24 O px
94
0.172744 11 C py
75 Occ=2.000000D+00 E=-6.016147D-01
MO Center= 5.1D-01, -4.2D-01, 3.0D-01, r^2= 1.8D+01
------------ ------------------- ------------ --------------0.146866 13 C py
158
0.142157 18 O pz
0.140918 23 O px
76 Occ=2.000000D+00 E=-5.993218D-01
MO Center= 7.4D-01, 2.1D+00, -3.3D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.183263 8 C px
130
-0.179814 15 C py
-0.172650 11 C py
211
0.168412 24 O py
-0.165432 18 O px
210
0.156525 24 O px
77 Occ=2.000000D+00 E=-5.918862D-01
MO Center= 1.7D+00, -2.4D+00, -6.9D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.219171 14 C pz
121
-0.187671 14 C py
0.172288 32 H s
254
-0.157241 33 H s
78 Occ=2.000000D+00 E=-5.867464D-01
MO Center= -1.0D-01, 2.5D-01, 1.3D-02, r^2= 1.9D+01
------------ ------------------- ------------ --------------0.137578 16 O py
201
-0.137728 23 O px
0.129746 6 C pz
158
0.127512 18 O pz
-0.124935 8 C pz
210
0.125309 24 O px
Vector
79 Occ=2.000000D+00 E=-5.737370D-01
MO Center= 3.1D-02, 4.5D-01, 1.0D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------66
-0.164201 8 C px
14
0.158437 2 C pz
Vector
Bfn.
----158
212
Vector
Bfn.
----14
185
Vector
Bfn.
----138
104
Vector
Bfn.
----103
48
187
80 Occ=2.000000D+00 E=-5.708751D-01
MO Center= 3.2D-01, 1.9D+00, 4.9D-01, r^2= 2.2D+01
------------ ------------------- ------------ --------------0.170174 18 O pz
167
-0.170136 19 O pz
-0.159161 24 O pz
81 Occ=2.000000D+00 E=-5.597481D-01
MO Center= -2.7D-01, -1.7D+00, 5.1D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.175248 2 C pz
201
-0.170186 23 O px
-0.160220 21 O pz
212
-0.153890 24 O pz
82 Occ=2.000000D+00 E=-5.536273D-01
MO Center= -7.8D-01, -1.4D+00, -3.0D-01, r^2= 9.7D+00
------------ ------------------- ------------ --------------0.204091 16 O px
149
0.201634 17 O pz
-0.169827 12 C pz
142
0.155500 16 O px
83 Occ=2.000000D+00 E=-5.497701D-01
MO Center= -1.4D+00, -1.1D+00, -2.7D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.226420 12 C py
183
0.218403 21 O px
0.171107 6 C px
138
-0.163325 16 O px
0.159852 21 O px
Vector
84 Occ=2.000000D+00 E=-5.466058D-01
MO Center= -4.6D-01, -1.7D+00, 4.9D-02, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------138
0.197430 16 O px
142
0.170356 16 O px
Vector
Bfn.
----212
59
Vector
Bfn.
----120
256
237
Vector
85 Occ=2.000000D+00 E=-5.354728D-01
MO Center= 7.3D-01, 1.1D+00, 5.7D-01, r^2= 8.7D+00
------------ ------------------- ------------ --------------0.433718 24 O pz
216
0.356564 24 O pz
-0.156005 7 C pz
86 Occ=2.000000D+00 E=-5.334043D-01
MO Center= 1.9D+00, -2.8D+00, -5.5D-01, r^2= 8.0D+00
------------ ------------------- ------------ --------------0.217253 14 C px
121
0.212097 14 C py
0.195465 34 H s
175
0.186460 20 O py
0.152451 27 N px
87 Occ=2.000000D+00 E=-5.237434D-01
MO Center= 5.5D-01, -2.1D+00, -4.0D-01, r^2= 9.8D+00
----- ------------ ------------------- ------------ ---------------
23
120
238
Vector
Bfn.
----192
238
Vector
Bfn.
----103
138
142
Vector
Bfn.
----166
202
Vector
Bfn.
----166
231
222
Vector
Bfn.
----193
192
196
144
Vector
Bfn.
----234
167
228
165
Vector
Bfn.
----193
140
68
0.175523 3 C pz
0.161874 14 C px
-0.150084 27 N py
140
192
-0.162697 16 O pz
-0.157899 22 O px
88 Occ=2.000000D+00 E=-5.124935D-01
MO Center= 2.8D-01, -1.4D+00, -8.1D-01, r^2= 8.6D+00
------------ ------------------- ------------ --------------0.201391 22 O px
183
0.162655 21 O px
-0.161210 27 N py
196
0.157926 22 O px
89 Occ=2.000000D+00 E=-5.095966D-01
MO Center= -1.2D+00, -2.5D+00, 2.7D-01, r^2= 8.8D+00
------------ ------------------- ------------ --------------0.191257 12 C py
202
0.179045 23 O py
0.175775 16 O px
24
-0.166920 3 C s
0.150985 16 O px
90 Occ=2.000000D+00 E=-4.939472D-01
MO Center= 7.7D-01, -8.6D-01, 8.2D-02, r^2= 2.0D+01
------------ ------------------- ------------ --------------0.254299 19 O py
170
0.189384 19 O py
-0.176072 23 O py
231
0.165333 26 N s
91 Occ=2.000000D+00 E=-4.929583D-01
MO Center= -9.5D-02, 3.9D+00, 2.7D-01, r^2= 1.7D+01
------------ ------------------- ------------ --------------0.470371 19 O py
170
0.351020 19 O py
0.292604 26 N s
233
0.176717 26 N py
-0.155231 25 C s
96
-0.153569 11 C s
92 Occ=2.000000D+00 E=-4.809118D-01
MO Center= 5.2D-01, -5.7D-01, -1.3D+00, r^2= 7.3D+00
------------ ------------------- ------------ --------------0.338545 22 O py
197
0.272048 22 O py
0.260030 22 O px
140
-0.222372 16 O pz
0.204424 22 O px
69
-0.187011 8 C s
-0.184727 16 O pz
93 Occ=2.000000D+00 E=-4.719959D-01
MO Center= -6.8D-02, 2.8D+00, 4.2D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.323295 26 N pz
230
0.319665 26 N pz
-0.243683 19 O pz
171
-0.197268 19 O pz
-0.195799 26 N px
232
-0.189494 26 N px
0.172061 19 O px
94 Occ=2.000000D+00 E=-4.690352D-01
MO Center= 3.8D-01, 2.3D-01, -6.9D-01, r^2= 9.2D+00
------------ ------------------- ------------ --------------0.324896 22 O py
197
0.266936 22 O py
0.265392 16 O pz
144
0.219382 16 O pz
0.172593 8 C pz
194
0.150985 22 O pz
Vector
Bfn.
----193
4
234
Vector
Bfn.
----149
31
147
138
4
Vector
Bfn.
----202
149
206
187
102
Vector
Bfn.
----147
183
203
187
152
Vector
Bfn.
----183
185
148
189
152
95 Occ=2.000000D+00 E=-4.679761D-01
MO Center= -2.4D-01, -1.1D+00, 1.8D-01, r^2= 1.7D+01
------------ ------------------- ------------ --------------0.210811 22 O py
202
-0.174051 23 O py
0.171126 1 C py
197
0.171467 22 O py
0.168456 26 N pz
230
0.164817 26 N pz
96 Occ=2.000000D+00 E=-4.635240D-01
MO Center= -1.2D+00, -2.4D+00, 2.4D-01, r^2= 6.5D+00
------------ ------------------- ------------ --------------0.248580 17 O pz
153
0.212833 17 O pz
0.198309 4 C py
148
-0.183865 17 O py
-0.173971 17 O px
33
-0.169319 4 C s
-0.169597 16 O px
202
0.165515 23 O py
-0.160662 1 C py
152
-0.159864 17 O py
97 Occ=2.000000D+00 E=-4.369565D-01
MO Center= -1.8D+00, -2.8D+00, 3.7D-01, r^2= 6.9D+00
------------ ------------------- ------------ --------------0.238528 23 O py
32
0.218985 4 C pz
-0.208473 17 O pz
183
0.200902 21 O px
0.200689 23 O py
153
-0.176573 17 O pz
0.167645 21 O px
4
0.164864 1 C py
-0.164042 12 C px
98 Occ=2.000000D+00 E=-4.244279D-01
MO Center= -1.6D+00, -2.7D+00, 3.9D-01, r^2= 6.6D+00
------------ ------------------- ------------ ---------------0.259672 17 O px
24
0.240604 3 C s
0.231979 21 O px
151
-0.215840 17 O px
0.212384 23 O pz
148
0.198146 17 O py
0.196983 21 O px
207
0.173567 23 O pz
0.160392 17 O py
99 Occ=2.000000D+00 E=-4.132313D-01
MO Center= -1.6D+00, -3.0D+00, 1.6D-01, r^2= 9.3D+00
------------ ------------------- ------------ --------------0.248612 21 O px
203
-0.242666 23 O pz
-0.231855 21 O pz
187
0.205902 21 O px
-0.200000 17 O py
207
-0.193536 23 O pz
-0.190113 21 O pz
176
-0.174879 20 O pz
-0.169641 17 O py
102
-0.151143 12 C px
Vector 100 Occ=2.000000D+00 E=-4.025750D-01

MO Center= 1.8D+00, -2.2D+00, -1.2D-02, r^2= 5.3D+00
----- ------------ ------------------- ------------ --------------174
0.391095 20 O px
176
-0.300956 20 O pz
178
0.296252 20 O px
240
0.266100 27 N s
180
-0.221879 20 O pz
123
-0.199524 14 C s
175
-0.169990 20 O py
115
0.164201 13 C px
241
0.164491 27 N px
148
0.155406 17 O py
Vector 101 Occ=2.000000D+00 E=-3.982456D-01
MO Center= -1.1D+00, -3.0D+00, 5.7D-01, r^2= 7.9D+00

----- ------------ --------------185
0.246892 21 O pz
203
0.196393 23 O pz
12
0.180873 2 C px
176
-0.164150 20 O pz

----- ------------ --------------189
0.210974 21 O pz
104
-0.186010 12 C pz
22
-0.166595 3 C py
207
0.162082 23 O pz
Vector 102 Occ=2.000000D+00 E=-3.877264D-01

MO Center= -9.9D-01, -3.3D+00, 9.5D-01, r^2= 7.5D+00
----- ------------ ------------------- ------------ --------------203
0.356715 23 O pz
207
0.294436 23 O pz
185
-0.238266 21 O pz
189
-0.202738 21 O pz
14
-0.192165 2 C pz
3
0.163502 1 C px
176
-0.159153 20 O pz
Vector 103 Occ=2.000000D+00 E=-3.550151D-01
MO Center= 9.8D-01, -2.5D+00, 4.4D-01, r^2= 3.9D+00
----- ------------ ------------------- ------------ --------------243
-0.292788 27 N pz
242
0.276993 27 N py
239
-0.274792 27 N pz
238
0.271323 27 N py
174
0.198695 20 O px
176
0.195108 20 O pz
180
0.178836 20 O pz
178
0.174268 20 O px
175
-0.152237 20 O py
Vector 104 Occ=2.000000D+00 E=-1.730428D-01
MO Center= -1.6D+00, -3.5D+00, 9.5D-01, r^2= 2.5D+00
----- ------------ ------------------- ------------ --------------9
0.371628 1 C pz
7
-0.346412 1 C px
5
0.343485 1 C pz
3
-0.318442 1 C px
293
-0.237695 52 H s
263
-0.222553 37 H s
6
-0.186992 1 C s
259
-0.152622 35 H s
105
0.151832 12 C s
Vector 105 Occ=0.000000D+00 E=-1.598921D-02
MO Center= 1.8D-01, 3.4D+00, -1.3D+00, r^2= 2.0D+00
----- ------------ ------------------- ------------ --------------79
0.629443 9 C px
75
0.478192 9 C px
160
-0.406041 18 O px
156
-0.321652 18 O px
231
-0.246317 26 N s
291
0.203226 51 H s
60
-0.179785 7 C s
90
0.165453 10 C pz
81
0.151436 9 C pz
Vector 106 Occ=0.000000D+00 E= 1.201345D-01
MO Center= -5.0D-02, 5.8D+00, 8.0D-01, r^2= 2.9D+00
----- ------------ ------------------- ------------ --------------225
0.509600 25 C pz
287
-0.491930 49 H s
285
0.471660 48 H s
221
0.382090 25 C pz
78
-0.368499 9 C s
223
-0.359904 25 C px
171
-0.353198 19 O pz
234
-0.270909 26 N pz
219
-0.266592 25 C px
167
-0.243739 19 O pz
Vector 107 Occ=0.000000D+00 E= 1.489127D-01
MO Center= -2.8D-02, 1.8D+00, -7.3D-01, r^2= 6.3D+00
----- ------------ ------------------- ------------ ---------------
159
60
71
78
81
0.909575 18 O s
0.683551 7 C s
-0.549904 8 C py
-0.403677 9 C s
0.337674 9 C pz
291
281
275
87
141
-0.731165
-0.597761
-0.453993
0.372093
-0.328478
51
46
43
10
16
H
H
H
C
O
s
s
s
s
s
Vector 108 Occ=0.000000D+00 E= 1.605440D-01

MO Center= -3.3D-01, 2.4D+00, -5.9D-01, r^2= 8.1D+00
----- ------------ ------------------- ------------ --------------265
1.045935 38 H s
291
0.846662 51 H s
275
0.704495 43 H s
87
-0.683834 10 C s
60
-0.641658 7 C s
281
0.625656 46 H s
51
-0.619694 6 C s
80
-0.472237 9 C py
78
-0.459825 9 C s
88
0.440325 10 C px
Vector 109 Occ=0.000000D+00 E= 1.827632D-01
MO Center= 1.3D+00, 3.9D+00, 1.2D+00, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------96
1.294743 11 C s
283
-1.004821 47 H s
231
0.944132 26 N s
289
-0.863631 50 H s
213
0.626089 24 O s
285
-0.542032 48 H s
287
-0.486070 49 H s
279
-0.401131 45 H s
61
-0.393336 7 C px
89
-0.316657 10 C py
Vector 110 Occ=0.000000D+00 E= 1.906616D-01
MO Center= 6.5D-01, 1.8D+00, -8.2D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------265
1.499647 38 H s
78
-1.098491 9 C s
80
-0.770080 9 C py
96
-0.466352 11 C s
275
-0.422362 43 H s
291
-0.386309 51 H s
87
0.348142 10 C s
289
0.333277 50 H s
54
-0.326320 6 C pz
255
-0.307327 33 H s
Vector 111 Occ=0.000000D+00 E= 1.930227D-01
MO Center= 1.0D+00, 2.7D-01, -5.3D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------265
0.941263 38 H s
78
-0.765310 9 C s
87
0.643352 10 C s
275
-0.615127 43 H s
80
-0.573340 9 C py
291
-0.478571 51 H s
96
0.464638 11 C s
273
0.465891 42 H s
255
0.402057 33 H s
52
-0.368045 6 C px
Vector 112 Occ=0.000000D+00 E= 2.133068D-01
MO Center= 1.2D+00, 1.9D+00, 7.1D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------96
1.068425 11 C s
213
-0.859334 24 O s
289
-0.705427 50 H s
279
0.701345 45 H s
273
0.622799 42 H s
69
-0.588219 8 C s
60
0.562939 7 C s
87
0.523863 10 C s
287
-0.486518 49 H s
285
-0.450333 48 H s
Vector 113 Occ=0.000000D+00 E= 2.212628D-01
MO Center= -8.8D-01, 7.9D-01, 3.8D-01, r^2= 8.4D+00
----- ------------ ------------------- ------------ ---------------
281
60
277
87
132
1.350533
-1.026230
0.778223
0.712609
0.667900
46
7
44
10
15
H
C
H
C
C
s
s
s
s
s
275
52
69
42
63
-1.121870 43 H s
-0.889995 6 C px
0.731300 8 C s
-0.704566 5 C s
-0.656082 7 C pz
Vector 114 Occ=0.000000D+00 E= 2.261872D-01

MO Center= -8.0D-01, 2.9D+00, 3.9D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------291
1.211600 51 H s
96
-1.063287 11 C s
87
-1.019716 10 C s
275
-0.822066 43 H s
51
0.780416 6 C s
287
0.727573 49 H s
222
0.684896 25 C s
285
0.668130 48 H s
88
0.661340 10 C px
78
0.553475 9 C s
Vector 115 Occ=0.000000D+00 E= 2.313050D-01
MO Center= 1.9D-01, 4.1D+00, 8.7D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------87
1.403617 10 C s
96
-1.204186 11 C s
285
0.960743 48 H s
287
0.946748 49 H s
283
-0.625838 47 H s
69
0.546879 8 C s
98
-0.516031 11 C py
291
-0.505192 51 H s
62
-0.463364 7 C py
97
0.464559 11 C px
Vector 116 Occ=0.000000D+00 E= 2.426721D-01
MO Center= 5.1D-01, -3.6D-01, -1.3D+00, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------132
1.388467 15 C s
271
-0.852660 41 H s
123
0.822437 14 C s
269
-0.788397 40 H s
133
-0.584450 15 C px
87
-0.536780 10 C s
253
-0.488078 32 H s
62
0.468544 7 C py
134
0.459685 15 C py
81
0.431314 9 C pz
Vector 117 Occ=0.000000D+00 E= 2.491496D-01
MO Center= 4.4D-01, 7.7D-01, -7.4D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------51
0.761365 6 C s
123
-0.758106 14 C s
273
-0.740288 42 H s
269
0.709571 40 H s
289
-0.651415 50 H s
271
-0.553485 41 H s
78
-0.545390 9 C s
265
0.514427 38 H s
89
0.509213 10 C py
70
0.502060 8 C px
Vector 118 Occ=0.000000D+00 E= 2.539233D-01
MO Center= 4.7D-01, 7.6D-02, 7.2D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------69
0.691991 8 C s
132
-0.686766 15 C s
261
-0.682512 36 H s
295
-0.680000 53 H s
88
0.593953 10 C px
15
0.581944 2 C s
285
-0.547090 48 H s
291
0.537612 51 H s
273
-0.534729 42 H s
87
0.496372 10 C s
Vector 119 Occ=0.000000D+00 E= 2.605400D-01
MO Center= 4.5D-01, 7.9D-01, 1.4D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ ---------------
271
281
289
88
87
-0.947580
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0.686090
0.595361
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41
46
50
10
10
H
H
H
C
C
s
s
s
px
s
132
69
261
291
135
0.919126
0.833500
0.622122
0.549630
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15
8
36
51
15
C
C
H
H
C
s
s
s
s
pz
Vector 120 Occ=0.000000D+00 E= 2.668515D-01

MO Center= 9.0D-01, -1.3D+00, -5.9D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------123
1.022000 14 C s
132
-0.913201 15 C s
271
0.872537 41 H s
253
-0.602079 32 H s
24
-0.578723 3 C s
295
0.564430 53 H s
273
-0.541376 42 H s
261
0.531344 36 H s
60
0.508929 7 C s
15
-0.494134 2 C s
Vector 121 Occ=0.000000D+00 E= 2.710960D-01
MO Center= -9.4D-01, -7.8D-01, 2.6D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------60
0.662314 7 C s
293
0.636023 52 H s
281
-0.624275 46 H s
33
-0.596358 4 C s
291
0.593815 51 H s
251
0.561501 31 H s
277
0.547817 44 H s
87
-0.537723 10 C s
42
-0.504482 5 C s
186
-0.428262 21 O s
Vector 122 Occ=0.000000D+00 E= 2.789204D-01
MO Center= 6.9D-01, 1.5D-01, -3.1D-01, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------123
1.198022 14 C s
257
-0.631135 34 H s
277
-0.598281 44 H s
87
0.595287 10 C s
253
-0.591355 32 H s
273
-0.578772 42 H s
287
0.577898 49 H s
60
-0.574277 7 C s
89
-0.547626 10 C py
255
-0.489568 33 H s
Vector 123 Occ=0.000000D+00 E= 2.829467D-01
MO Center= 3.9D-01, 6.4D+00, 1.4D+00, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------287
-1.525759 49 H s
285
1.513300 48 H s
99
1.150994 11 C pz
97
-0.901457 11 C px
223
0.384909 25 C px
225
-0.381654 25 C pz
98
-0.280442 11 C py
123
0.281317 14 C s
89
-0.271031 10 C py
231
0.244179 26 N s
Vector 124 Occ=0.000000D+00 E= 2.879517D-01
MO Center= -9.2D-01, -1.3D-01, 3.0D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------251
0.726550 31 H s
281
0.722972 46 H s
273
0.656798 42 H s
275
-0.644880 43 H s
289
0.622565 50 H s
51
0.612583 6 C s
123
0.604418 14 C s
186
-0.582011 21 O s
283
-0.581357 47 H s
96
-0.450830 11 C s
Vector 125 Occ=0.000000D+00 E= 2.910786D-01
MO Center= 1.9D-01, 2.1D+00, 6.2D-01, r^2= 2.2D+01
----- ------------ ------------------- ------------ ---------------
283
96
271
98
24
1.085047
0.876818
0.574283
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0.429956
47
11
41
11
3
H
C
H
C
C
s
s
s
py
s
289
231
293
269
295
-1.063313
-0.832671
0.489231
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50
26
52
40
53
H
N
H
H
H
s
s
s
s
s
Vector 126 Occ=0.000000D+00 E= 2.982674D-01

MO Center= -7.2D-01, -1.7D+00, -3.7D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------249
1.097435 30 H s
105
-0.919659 12 C s
69
0.882838 8 C s
295
0.605447 53 H s
279
0.557909 45 H s
51
-0.521550 6 C s
132
-0.503503 15 C s
195
0.446177 22 O s
72
0.421370 8 C pz
150
0.417869 17 O s
Vector 127 Occ=0.000000D+00 E= 3.022375D-01
MO Center= -8.9D-01, -1.0D+00, 4.6D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------263
-0.833580 37 H s
69
0.819906 8 C s
277
-0.708241 44 H s
72
0.638008 8 C pz
52
-0.634204 6 C px
42
0.591617 5 C s
275
-0.530192 43 H s
150
-0.501644 17 O s
43
-0.491546 5 C px
78
-0.489284 9 C s
Vector 128 Occ=0.000000D+00 E= 3.066447D-01
MO Center= 9.5D-02, -3.1D-02, -6.1D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------273
-0.876756 42 H s
271
0.832590 41 H s
135
0.728683 15 C pz
70
0.689555 8 C px
123
-0.670003 14 C s
247
-0.589255 29 H s
269
-0.590768 40 H s
96
-0.568481 11 C s
289
0.509048 50 H s
105
0.494728 12 C s
Vector 129 Occ=0.000000D+00 E= 3.127475D-01
MO Center= 5.2D-02, 8.4D-01, -2.3D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------51
1.439858 6 C s
78
1.426432 9 C s
60
-1.061119 7 C s
87
-0.869347 10 C s
90
0.786748 10 C pz
222
0.774661 25 C s
257
0.682692 34 H s
63
0.607774 7 C pz
81
0.593057 9 C pz
275
-0.547335 43 H s
Vector 130 Occ=0.000000D+00 E= 3.162111D-01
MO Center= 4.5D-01, -2.0D+00, -4.6D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------253
-0.849187 32 H s
123
0.802527 14 C s
255
-0.728035 33 H s
257
0.698480 34 H s
33
-0.669718 4 C s
124
-0.642493 14 C px
293
0.585272 52 H s
87
0.510468 10 C s
24
0.504703 3 C s
114
-0.479383 13 C s
Vector 131 Occ=0.000000D+00 E= 3.215421D-01
MO Center= 8.3D-01, -2.3D+00, -6.1D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ ---------------
257
124
293
123
60
1.510094
-0.772154
-0.720218
-0.597927
0.532324
34
14
52
14
7
H
C
H
C
C
s
px
s
s
s
33
105
78
125
249
0.787422 4 C s
0.735800 12 C s
-0.604194 9 C s
-0.565463 14 C py
-0.510361 30 H s
Vector 132 Occ=0.000000D+00 E= 3.268020D-01

MO Center= -8.5D-01, -9.5D-01, -2.1D-02, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------132
1.094149 15 C s
69
-0.945669 8 C s
279
-0.760538 45 H s
105
-0.686529 12 C s
247
0.683268 29 H s
24
-0.649559 3 C s
293
-0.625986 52 H s
15
-0.615971 2 C s
269
-0.594261 40 H s
263
0.589049 37 H s
Vector 133 Occ=0.000000D+00 E= 3.352840D-01
MO Center= -2.1D-01, 7.8D-01, -4.5D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------62
0.966576 7 C py
54
0.910403 6 C pz
89
0.906326 10 C py
69
0.646546 8 C s
70
-0.639565 8 C px
271
0.628628 41 H s
275
0.626205 43 H s
78
-0.612629 9 C s
134
-0.580378 15 C py
222
0.526215 25 C s
Vector 134 Occ=0.000000D+00 E= 3.418777D-01
MO Center= -7.0D-01, 3.9D-01, 5.0D-01, r^2= 2.7D+01
----- ------------ ------------------- ------------ --------------222
1.772334 25 C s
105
1.009223 12 C s
247
-0.957368 29 H s
96
-0.878335 11 C s
98
0.836309 11 C py
123
0.663216 14 C s
231
-0.655472 26 N s
60
-0.639747 7 C s
90
0.557635 10 C pz
293
-0.535493 52 H s
Vector 135 Occ=0.000000D+00 E= 3.479654D-01
MO Center= 1.4D+00, -2.3D+00, -5.5D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------255
1.429576 33 H s
253
-1.080460 32 H s
126
0.821267 14 C pz
295
-0.765746 53 H s
124
0.734168 14 C px
222
0.653104 25 C s
125
-0.552513 14 C py
90
-0.541017 10 C pz
27
0.525288 3 C pz
15
-0.504637 2 C s
Vector 136 Occ=0.000000D+00 E= 3.510668D-01
MO Center= 3.3D-01, 1.7D+00, 4.3D-01, r^2= 2.7D+01
----- ------------ ------------------- ------------ --------------222
1.987225 25 C s
96
-1.074457 11 C s
98
0.937759 11 C py
123
-0.833677 14 C s
99
0.710426 11 C pz
223
0.665005 25 C px
132
-0.650165 15 C s
231
-0.607665 26 N s
97
0.600721 11 C px
259
-0.576497 35 H s
Vector 137 Occ=0.000000D+00 E= 3.540220D-01
MO Center= 2.1D-01, -1.4D+00, 1.7D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ ---------------
277
255
222
33
125
0.872999
-0.781340
0.699678
0.665891
0.616936
44
33
25
4
14
H
H
C
C
C
s
s
s
s
py
295
253
42
90
293
-0.871999
0.747839
-0.679204
-0.637965
-0.594505
53
32
5
10
52
H
H
C
C
H
s
s
s
pz
s
Vector 138 Occ=0.000000D+00 E= 3.695987D-01

MO Center= 1.5D-01, -1.0D-01, -3.5D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------81
0.974641 9 C pz
72
-0.890945 8 C pz
24
-0.831427 3 C s
269
-0.833523 40 H s
134
-0.781472 15 C py
87
-0.756100 10 C s
168
-0.714047 19 O s
263
-0.686483 37 H s
295
0.671648 53 H s
223
-0.659471 25 C px
Vector 139 Occ=0.000000D+00 E= 3.728358D-01
MO Center= -1.8D-01, -4.5D-01, -5.9D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------132
1.457043 15 C s
69
-1.099984 8 C s
71
1.053723 8 C py
135
0.993732 15 C pz
222
0.959728 25 C s
60
0.931560 7 C s
249
0.836120 30 H s
72
0.741872 8 C pz
105
-0.713044 12 C s
53
-0.667587 6 C py
Vector 140 Occ=0.000000D+00 E= 3.791865D-01
MO Center= -2.8D-01, -9.0D-01, 3.9D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------222
-0.965980 25 C s
53
0.902722 6 C py
263
-0.867725 37 H s
71
-0.763141 8 C py
259
-0.762733 35 H s
277
0.734408 44 H s
60
-0.708566 7 C s
123
-0.698116 14 C s
132
-0.674218 15 C s
240
0.643767 27 N s
Vector 141 Occ=0.000000D+00 E= 3.845491D-01
MO Center= 1.8D-01, 2.1D-01, 1.9D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------24
1.036176 3 C s
69
0.912825 8 C s
114
0.830813 13 C s
168
-0.828403 19 O s
223
-0.807279 25 C px
61
0.787316 7 C px
87
-0.770804 10 C s
81
0.759925 9 C pz
240
-0.672335 27 N s
43
-0.664937 5 C px
Vector 142 Occ=0.000000D+00 E= 3.908876D-01
MO Center= 3.3D-01, -1.2D+00, 6.9D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------240
1.142929 27 N s
295
-1.021703 53 H s
27
0.980698 3 C pz
51
-0.774155 6 C s
90
0.697354 10 C pz
263
0.664580 37 H s
53
-0.652567 6 C py
78
0.649189 9 C s
15
-0.598027 2 C s
26
0.579132 3 C py
Vector 143 Occ=0.000000D+00 E= 4.045206D-01
MO Center= 4.1D-02, -2.6D-01, -4.0D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ ---------------
267
54
89
168
123
0.833296
0.714327
-0.678430
-0.621346
0.557919
39
6
10
19
14
H
C
C
O
C
s
pz
py
s
s
61
24
249
223
247
0.810141 7 C px
-0.705855 3 C s
-0.681007 30 H s
-0.574506 25 C px
0.557047 29 H s
Vector 144 Occ=0.000000D+00 E= 4.092976D-01

MO Center= -1.4D+00, -2.0D+00, 2.7D-02, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------245
0.899498 28 H s
107
-0.851974 12 C py
247
-0.833868 29 H s
15
-0.789143 2 C s
249
0.671411 30 H s
25
-0.641941 3 C px
61
0.629324 7 C px
53
0.584964 6 C py
8
0.557904 1 C py
44
0.556551 5 C py
Vector 145 Occ=0.000000D+00 E= 4.133955D-01
MO Center= -1.1D+00, -2.3D+00, 6.0D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------245
-1.314808 28 H s
6
1.269007 1 C s
62
-0.945353 7 C py
90
0.922494 10 C pz
15
-0.904230 2 C s
105
-0.829897 12 C s
51
-0.728906 6 C s
26
-0.663080 3 C py
25
-0.611374 3 C px
36
-0.601804 4 C pz
Vector 146 Occ=0.000000D+00 E= 4.225219D-01
MO Center= 2.4D-01, -1.7D+00, -3.2D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------114
1.847856 13 C s
62
-1.052119 7 C py
90
0.860989 10 C pz
126
-0.842652 14 C pz
123
-0.736068 14 C s
240
-0.718272 27 N s
125
-0.705327 14 C py
51
-0.690911 6 C s
54
-0.643601 6 C pz
87
0.646767 10 C s
Vector 147 Occ=0.000000D+00 E= 4.297811D-01
MO Center= 4.1D-01, 1.3D+00, -5.8D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------60
1.938849 7 C s
89
1.450772 10 C py
80
-1.258719 9 C py
78
1.189891 9 C s
159
-1.086169 18 O s
87
-1.076904 10 C s
114
0.978821 13 C s
63
-0.862064 7 C pz
62
0.754931 7 C py
224
0.645300 25 C py
Vector 148 Occ=0.000000D+00 E= 4.392435D-01
MO Center= -2.1D+00, -2.5D+00, -2.1D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------293
1.097412 52 H s
105
0.969981 12 C s
114
0.911008 13 C s
106
-0.866474 12 C px
34
0.780913 4 C px
35
-0.747905 4 C py
107
0.703430 12 C py
9
0.606482 1 C pz
188
0.597270 21 O py
251
-0.591708 31 H s
Vector 149 Occ=0.000000D+00 E= 4.426886D-01
MO Center= -2.9D-01, -9.8D-01, 6.1D-02, r^2= 1.2D+01
----- ------------ ------------------- ------------ ---------------
51
52
78
60
90
-1.752540 6
-1.090328 6
1.008427 9
0.896945 7
0.834995 10
C
C
C
C
C
s
px
s
s
pz
24
42
114
72
44
1.711294 3 C s
-1.054198 5 C s
-0.993243 13 C s
0.870208 8 C pz
0.762216 5 C py
Vector 150 Occ=0.000000D+00 E= 4.575417D-01

MO Center= 7.9D-01, -2.0D+00, -2.7D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------114
1.183234 13 C s
123
-1.182389 14 C s
117
-0.916622 13 C pz
267
-0.887789 39 H s
25
-0.815500 3 C px
125
-0.809013 14 C py
54
0.767741 6 C pz
259
0.738317 35 H s
42
-0.721002 5 C s
116
-0.718860 13 C py
Vector 151 Occ=0.000000D+00 E= 4.622775D-01
MO Center= -4.3D-01, -2.1D+00, 1.1D+00, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------18
1.079304 2 C pz
26
-0.738944 3 C py
245
0.721647 28 H s
24
-0.714624 3 C s
43
0.689184 5 C px
7
0.681024 1 C px
17
-0.645577 2 C py
263
-0.625360 37 H s
261
-0.621744 36 H s
54
0.578251 6 C pz
Vector 152 Occ=0.000000D+00 E= 4.776502D-01
MO Center= -6.7D-01, 1.7D+00, 3.5D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------87
2.030409 10 C s
168
-1.470008 19 O s
223
-1.444392 25 C px
231
-1.063563 26 N s
225
-1.055001 25 C pz
96
1.003894 11 C s
222
0.922671 25 C s
232
0.893871 26 N px
81
-0.840698 9 C pz
33
-0.827532 4 C s
Vector 153 Occ=0.000000D+00 E= 4.837355D-01
MO Center= -9.1D-01, -5.5D-01, 3.9D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------87
1.206584 10 C s
16
-0.958015 2 C px
36
-0.949510 4 C pz
108
-0.941056 12 C pz
26
-0.935815 3 C py
168
-0.930967 19 O s
81
-0.912067 9 C pz
223
-0.869665 25 C px
15
-0.782477 2 C s
51
0.757086 6 C s
Vector 154 Occ=0.000000D+00 E= 5.135452D-01
MO Center= -4.1D-02, -7.3D-01, 6.4D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------42
1.639989 5 C s
51
-1.583140 6 C s
26
-1.293012 3 C py
43
1.294335 5 C px
25
0.952018 3 C px
52
-0.951544 6 C px
24
-0.883493 3 C s
72
0.837333 8 C pz
69
0.815722 8 C s
33
-0.779223 4 C s
------------------------------------------------------------
write
read
awrite
aread
wait
-------------------calls:
6159
14
0
86212
86212
data(b): 3.23e+09 7.34e+06 0.00e+00 4.52e+10
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 = 0.02818700 y =
0.07324520 z = -0.01822127

-----------------17590.840737449584
-979.351711549700
71.413232791903
-979.351711549700
6281.348955771150
-36.829732113451
71.413232791903
-36.829732113451
18897.355788472774

-------------------------------------Atom
----------1 C
6
2 C
6
3 C
6
4 C
6
5 C
6
6 C
6
7 C
6
8 C
6
9 C
6
10 C
6
11 C
6
12 C
6
13 C
6
14 C
6
15 C
6
16 O
8
17 O
8
18 O
8
19 O
8
20 O
8
21 O
8
22 O
8
23 O
8
24 O
8
25 C
6
26 N
7
27 N
7
28 H
1
29 H
1
30 H
1
31 H
1
32 H
1
33 H
1
34 H
1
35 H
1
36 H
1
Charge
-----6.45
5.80
6.02
5.96
5.46
5.93
5.85
5.91
5.50
6.11
6.53
5.92
5.25
6.52
5.97
8.76
8.74
8.61
8.61
8.72
8.78
8.77
8.76
8.76
5.24
7.89
7.84
0.87
0.83
0.84
0.61
0.81
0.80
0.80
0.59
0.62
Shell Charges
------------------------------------------------------2.00 0.61 2.08 0.59 1.18
2.00 0.65 1.93 0.61 0.61
2.00 0.64 2.02 0.67 0.69
2.00 0.66 1.89 0.66 0.75
2.00 0.68 1.90 0.49 0.40
2.00 0.65 2.00 0.64 0.64
2.00 0.65 1.98 0.64 0.58
2.00 0.68 1.88 0.70 0.65
2.00 0.77 1.86 0.40 0.46
2.00 0.64 2.05 0.68 0.74
2.00 0.65 2.12 0.73 1.02
2.00 0.67 1.98 0.60 0.68
2.00 0.74 1.90 0.26 0.34
2.00 0.65 2.12 0.72 1.02
2.00 0.66 1.98 0.64 0.69
2.00 0.88 2.86 1.08 1.94
2.00 0.88 2.85 1.09 1.92
2.00 0.90 2.89 1.04 1.78
2.00 0.90 2.85 1.08 1.78
2.00 0.89 2.85 1.10 1.88
2.00 0.89 2.87 1.04 1.98
2.00 0.89 2.88 1.06 1.95
2.00 0.89 2.86 1.05 1.95
2.00 0.89 2.91 1.04 1.93
2.00 0.74 1.92 0.24 0.34
2.00 0.74 2.54 0.93 1.69
2.00 0.74 2.54 0.91 1.65
0.53 0.34
0.55 0.28
0.55 0.29
0.50 0.10
0.53 0.28
0.53 0.27
0.53 0.26
0.48 0.11
0.50 0.12
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
0.90
0.69
0.50
0.76
0.79
0.70
0.77
0.85
0.53
0.76
0.55
0.78
0.77
0.81
0.70
0.89
0.82
0.55
0.53
0.49
0.54
0.54
0.53
0.54
0.55
0.50
0.54
0.49
0.53
0.52
0.54
0.52
0.55
0.54
0.35
0.16
0.02
0.22
0.25
0.17
0.24
0.30
0.04
0.22
0.06
0.25
0.25
0.27
0.18
0.35
0.28

-----------------------------------------------L
0
x y z
- - 0 0 0
total
-----0.000000
open
---0.000000
nuclear
------208.000000
1
1
1
1 0 0
0 1 0
0 0 1
1.747056
7.130967
-0.172050
0.000000
0.000000
0.000000
5.673446
11.097906
-2.047720
2
2
2
2
2
2
2
1
1
0
0
0
-147.947814
-4.821546
-0.402912
-119.853983
11.773475
-119.030164
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
2070.946611
544.723806
-44.217624
8191.705498
83.822816
1389.673560
0
1
0
2
1
0
0
0
1
0
1
2
6159 records with
0 large values

-----------------------
wavefunction
RHF

atom
1
2
3
4
5
6
7
8
C
C
C
C
C
C
C
C
x
-3.229497
-1.266502
0.505875
-4.602971
-1.259652
-0.410380
0.289350
1.193962
coordinates
y
z
-7.150927 1.957281
-6.436733 3.859502
-4.475527 2.511910
-5.160586 0.618551
-2.410958 1.515211
1.846139 -0.384596
3.937539 1.483125
2.031457 -2.804196
x
-0.010277
-0.007594
0.005748
0.016184
-0.029935
-0.021885
-0.003190
0.032823
gradient
y
z
-0.006986 0.001891
0.003953 0.008373
-0.006144 -0.000846
0.020659 0.025387
-0.007301 0.010173
0.016564 0.012025
-0.018852 0.012520
-0.010975 0.004033
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
C
C
C
C
C
C
C
O
O
O
O
O
O
O
O
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
0.265327
-0.266659
1.451486
-5.968009
4.132944
5.125720
0.902959
0.529236
-2.796152
0.686423
-1.869695
5.293044
-7.889891
3.281696
0.174409
2.974028
0.052733
1.111559
1.852619
-3.966467
-6.905216
-4.646914
-7.302120
5.385950
3.881868
6.939353
0.714186
1.897888
-1.795969
0.183745
3.362888
-0.816292
0.931239
3.167251
-2.416900
-2.380514
3.402616
-0.842913
2.659520
2.034272
0.198323
3.109879
-2.293266
-5.971200
1.828102
6.644765
6.556941
12.847041
-6.076515
-5.189597
-6.954786
0.048228
-0.508080
-3.109184
4.736546
11.352322
-3.221361
-4.212611
-1.275903
-8.681530
3.891445
10.925483
8.556893
-5.721027
-9.025935
-7.860759
-6.397361
-2.618398
-8.840730
-7.006017
-6.249317
-7.119427
-8.185743
-5.525306
8.383303
-1.627718
-1.053748
0.912236
2.130550
1.922170
-1.610549
2.209512
3.742970
7.965085
14.382510
13.568796
12.100973
6.897296
-3.941571
-3.570916
-2.491259
0.300748
3.152105
-1.800727
-0.517147
-2.493805
-4.985719
0.570462
-0.493244
-3.807152
0.404315
0.125076
-2.513673
-4.441751
4.562561
1.979829
1.610263
1.605022
0.482237
1.985543
-1.421112
-3.326398
-1.831433
-1.749098
-4.114628
-3.103238
-0.128881
5.019692
5.665366
-3.530504
-2.681791
-5.014671
-6.841415
-2.352957
-0.785742
3.056637
2.103283
3.185812
2.469401
1.933659
4.598112
4.073507
0.423139
1.645970
3.784355
-0.000166
-0.003815
0.002940
0.010382
0.020286
-0.008623
-0.026375
0.027587
0.000681
-0.001715
0.004819
-0.003199
-0.021959
0.033045
-0.022045
0.038296
-0.027654
0.031897
0.005685
0.002700
0.003126
-0.000827
0.011285
0.003787
0.001783
0.000020
-0.007899
0.023848
0.005559
0.000675
-0.009225
-0.006493
-0.015544
0.000871
-0.001071
-0.004104
-0.027442
-0.008438
-0.007176
0.002591
0.000221
-0.000116
-0.001612
-0.007504
-0.000954
0.005274
0.006921
-0.003665
0.002106
-0.013169
-0.002531
-0.018164
-0.019391
-0.000423
-0.007218
-0.000949
0.011292
-0.004311
0.005566
-0.018343
-0.032180
0.006088
0.013678
0.012341
0.002484
-0.006776
-0.006894
0.010399
0.000870
0.001745
0.000202
0.003638
0.011964
0.001922
-0.004342
0.010334
0.006700
-0.003197
-0.003470
0.009745
-0.002037
0.044398
0.000568
-0.007808
-0.002148
-0.003291
0.003205
-0.004192
-0.000094
0.002230
0.000328
-0.007455
0.000526
-0.018401
-0.021965
0.000486
-0.023675
-0.008157
-0.024029
0.006728
0.004729
0.004994
-0.008798
0.035057
-0.003879
0.007702
-0.016753
0.024125
0.001380
-0.000384
0.000653
-0.003167
0.012404
0.000026
-0.001403
0.000987
0.005881
0.003349
0.003537
-0.003527
-0.005423
-0.018872
-0.006028
0.001554
-0.000391
0.003759
-0.010298
-0.000013
-0.007046
-0.001777
0.001942
0.001101
-0.001745
-0.000428
-0.001193
---------------------------------------| Time | 1-e(secs) | 2-e(secs) |

---------------------------------------| CPU |
0.37 |
84.01 |
---------------------------------------| WALL |
0.37 |
83.89 |
---------------------------------------Step
Energy
Delta E Gmax
Grms
Xrms
Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- -------@
4 -1402.78476249 -4.4D-02 0.05040 0.00636 0.22764 0.66093 7024.0
Z-matrix (autoz)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
Type
Name
I
J
K
L
M
Value
Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ---------Stretch
1
2
1.49504
0.00315
Stretch
1
4
1.46268
0.00576
Stretch
1
28
1.06621 -0.00330
Stretch
2
3
1.57012
0.00296
Stretch
2
23
1.45976
0.00600
Stretch
2
37
1.10650
0.00248
Stretch
3
5
1.53123 -0.00249
Stretch
3
27
1.44772
0.00641
Stretch
3
53
1.08265 -0.00037
Stretch
4
12
1.54780
0.01510
Stretch
4
17
1.56165 -0.00333
Stretch
4
52
1.11173
0.00462
Stretch
5
16
1.46970
0.00111
Stretch
5
17
1.38824
0.00328
Stretch
5
44
1.09387
0.00424
Stretch
6
7
1.52931
0.00234
Stretch
6
8
1.53942
0.00653
Stretch
6
16
1.43341
0.00893
Stretch
6
43
1.08356
0.00149
Stretch
7
10
1.54900
0.00572
Stretch
7
24
1.44499
0.00999
Stretch
7
46
1.08694
0.00459
Stretch
8
15
1.56773
0.01553
Stretch
8
18
1.55014 -0.00467
Stretch
8
42
1.07246
0.00102
Stretch
9
10
1.50476
0.00435
Stretch
9
18
1.24668
0.00423
Stretch
9
38
1.07270 -0.00194
Stretch
10
26
1.45888
0.01071
Stretch
10
51
1.08938
0.00079
Stretch
11
25
1.49919 -0.00024
Stretch
11
48
1.08215
0.00019
Stretch
11
49
1.08220
0.00008
Stretch
11
50
1.07878 -0.00077
Stretch
12
21
1.46612
0.01057
Stretch
12
29
1.08526
0.00459
Stretch
12
30
1.08138
0.00291
Stretch
13
14
1.49755 -0.00131
Stretch
13
20
1.25586
0.00915
Stretch
13
27
1.34718
0.01888
Stretch
14
32
1.08179 -0.00031
Stretch
14
33
1.08150 -0.00002
Stretch
14
34
1.07910 -0.00021
Stretch
15
22
1.46913
0.01863
Stretch
15
40
1.08074
0.00212
Stretch
15
41
1.08332
0.00390
Stretch
19
25
1.22196 -0.00666
Stretch
21
31
0.96891
0.01730
Stretch
22
39
0.95073 -0.00775
Stretch
23
36
0.97936
0.02624
Stretch
24
45
0.92080 -0.05040
Stretch
25
26
1.37294
0.00631
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
Stretch
Stretch
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
26
27
1
1
1
1
1
1
2
2
2
2
2
2
3
3
3
3
3
3
3
4
4
4
4
4
5
5
5
6
6
6
6
6
6
7
7
7
7
7
7
7
8
8
8
8
8
8
9
9
10
10
10
10
10
10
11
11
12
12
47
35
2
2
2
4
4
4
1
1
3
3
3
23
2
2
5
5
5
27
27
1
12
12
12
17
3
3
16
7
7
7
8
8
8
6
6
6
10
10
10
24
6
6
15
15
15
18
10
10
7
7
9
9
26
26
25
25
4
4
3
23
37
12
17
52
4
28
5
27
53
36
23
37
16
17
44
13
35
28
21
29
30
5
27
53
6
10
24
46
15
18
42
8
16
43
9
26
51
45
16
43
22
40
41
9
26
51
24
46
18
38
25
47
19
26
17
52
0.98909
1.00753
106.04155
109.19706
121.04727
114.01749
112.25850
120.30325
119.29624
118.68185
105.28272
109.27402
113.31809
109.35295
109.97548
104.79687
102.29928
115.54160
110.50344
129.57900
106.15061
119.67921
109.02054
109.42708
111.40671
104.78388
111.69326
107.04239
119.47064
109.90987
110.08360
109.49425
121.04048
104.36209
110.78734
110.97154
108.48777
109.69418
112.87385
111.29104
108.11493
105.74656
99.05134
112.03125
95.21198
117.02195
112.55670
125.99411
110.40066
103.73549
105.98172
108.35461
123.83794
121.48869
117.33630
113.77312
124.74239
114.75985
101.05792
106.39522
-0.00673
0.00016
-0.00335
0.00125
0.00248
0.00077
0.00230
0.00024
-0.00044
-0.00053
-0.00070
0.00838
-0.00244
-0.00532
0.00182
-0.00159
-0.01991
0.00494
0.00437
0.00617
-0.00829
0.00140
-0.00930
0.00058
0.00434
-0.00761
-0.00780
0.00221
0.01200
-0.00313
0.00163
-0.00067
0.00527
-0.00410
-0.00205
0.00427
0.00508
-0.00374
-0.00330
0.00126
-0.00043
-0.01523
-0.01289
0.00227
-0.04257
0.01419
0.01058
0.00576
0.00140
0.00084
-0.00173
0.00232
0.00018
0.00274
-0.00684
-0.00187
0.00301
-0.00680
-0.00585
-0.00096
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
12
13
13
13
13
14
14
15
15
15
16
16
16
17
17
18
18
19
20
21
21
22
22
23
24
25
25
25
25
26
27
29
32
32
33
40
48
48
49
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
3
3
3
3
3
21
14
14
14
27
13
13
8
8
22
5
5
6
4
5
8
9
25
13
12
12
15
15
2
7
11
11
11
26
10
3
12
14
14
14
15
11
11
11
2
2
2
2
4
4
4
4
1
1
1
3
3
3
3
3
2
2
2
5
5
31
32
33
34
35
20
27
18
42
39
17
44
43
52
44
42
38
26
27
29
30
40
41
37
46
48
49
50
47
51
53
30
33
34
34
41
49
50
50
3
3
3
23
12
12
12
17
4
4
4
5
5
5
27
27
1
1
23
16
17
5
27
53
36
21
29
30
5
12
17
52
16
17
44
13
35
4
28
36
6
4
105.49742
111.44754
110.85882
107.75578
124.25655
122.33283
117.27209
110.42879
106.99711
108.90834
107.40778
109.73162
116.18429
100.34871
110.87733
101.52404
114.55141
120.49438
120.31448
108.41674
111.22058
117.82095
111.53493
105.47738
112.92830
109.00871
108.76248
113.54085
128.76365
110.12549
110.15579
107.27945
110.07522
108.34950
108.23709
103.09144
109.32510
108.19525
107.94299
53.73943
-66.35925
170.39503
150.05775
161.96145
43.54172
-74.91974
-50.69510
162.84737
48.68886
-68.95780
173.25185
-70.41761
56.47954
-151.77107
29.55929
-50.39322
147.02920
34.08818
-175.85709
65.46980
-0.00869
0.00101
0.00083
-0.00147
0.00208
0.00324
0.00365
0.00130
-0.00323
-0.01144
0.00512
0.00713
0.00491
0.00259
-0.00239
0.00260
-0.00294
0.00379
-0.00695
0.00342
0.00394
0.01665
0.01548
-0.00054
0.00143
-0.00105
-0.00096
0.00239
0.00870
0.00019
-0.00019
-0.00281
0.00072
-0.00086
-0.00037
-0.01192
0.00195
-0.00109
-0.00119
-0.00297
0.00228
-0.00201
-0.00265
-0.00136
-0.00037
0.00007
-0.00220
-0.00213
0.00326
-0.00253
-0.00241
-0.00661
-0.00198
-0.00296
-0.00148
0.00390
0.00208
-0.00036
-0.00354
0.00756
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
3
3
4
4
4
4
4
5
5
5
5
5
5
5
5
5
6
6
6
6
6
6
6
6
6
6
7
7
7
7
7
7
7
8
8
8
8
8
8
9
9
9
9
9
9
10
10
10
10
10
11
12
13
14
15
15
16
16
16
16
27
27
1
1
12
17
17
3
3
3
3
16
16
16
17
17
7
7
7
7
8
8
8
8
16
16
6
6
6
10
10
10
10
6
6
6
15
18
18
10
10
10
10
18
18
7
7
7
26
26
25
4
27
13
8
8
5
5
6
6
13
13
2
2
21
5
5
2
2
27
27
6
6
6
4
4
10
10
10
24
15
15
15
18
5
5
8
8
8
9
9
26
26
7
7
7
22
9
9
7
7
26
26
8
8
6
6
24
25
25
26
1
3
27
6
6
3
3
7
7
14
20
23
37
31
16
44
23
37
13
35
7
8
43
12
52
9
26
51
45
22
40
41
9
17
44
15
18
42
18
38
25
47
10
24
46
39
10
38
24
46
25
47
15
42
16
43
45
11
19
47
28
53
35
16
43
27
53
24
46
175.44666
-7.74211
-168.85034
68.50560
26.15442
178.87608
-61.23861
171.67997
-75.38450
92.14890
-86.52074
109.52281
-134.66625
-14.55954
-172.57175
78.27814
-36.17653
-160.95849
77.97539
-40.51625
-105.80074
19.13101
138.28569
33.00176
62.08116
-58.53109
178.01482
-56.91230
51.61661
11.62710
-172.60920
-151.42839
24.83762
62.15322
-54.22008
-178.93260
48.51208
-11.06557
172.90553
82.74655
-155.78804
82.41259
-101.32140
164.55939
-82.21811
169.95986
-62.17114
-159.32464
175.35339
-5.28360
-0.26298
-34.75077
-26.66806
-6.09945
64.12746
-58.99874
-68.26047
52.39107
53.58655
-71.12597
0.00092
-0.00006
0.00296
0.00057
0.00048
-0.01099
-0.00051
-0.00243
-0.00306
-0.00270
-0.00122
-0.00048
0.00019
-0.00327
-0.00070
0.00115
-0.00015
-0.00047
-0.00121
-0.00055
0.00158
-0.00074
0.00252
-0.00309
-0.00143
-0.00574
-0.00252
-0.00060
-0.00044
-0.00011
-0.00056
-0.00058
-0.00042
0.00211
0.00510
0.00264
-0.00133
0.00053
0.00074
-0.00086
0.00110
0.00174
0.00190
0.00146
-0.00042
-0.00837
-0.00112
0.00330
0.00012
0.00030
0.00053
-0.00064
-0.00036
-0.00090
-0.00339
-0.00260
0.00310
-0.00033
-0.00538
-0.00784
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
16
16
17
17
17
17
17
17
18
18
18
18
18
18
19
19
19
19
20
20
20
20
21
22
23
23
23
24
24
24
25
26
26
26
26
26
27
27
27
27
27
28
28
29
29
30
30
35
36
37
38
39
39
40
41
42
43
44
45
46
6
6
4
4
4
4
5
5
8
8
8
8
9
9
25
25
25
25
13
13
13
13
12
15
2
2
2
7
7
7
26
10
10
25
25
25
3
3
13
13
13
1
1
12
12
12
12
27
23
2
9
22
22
15
15
8
6
5
24
7
8
8
1
12
12
12
3
3
6
15
15
15
10
10
11
11
11
26
14
14
14
27
4
8
1
3
3
6
10
10
10
7
9
11
11
11
2
5
14
14
14
2
4
4
21
4
21
3
2
3
10
15
15
8
8
6
7
3
7
10
18
42
28
21
29
30
27
53
43
22
40
41
26
51
48
49
50
47
32
33
34
35
52
42
28
27
53
43
26
51
51
46
38
48
49
50
37
44
32
33
34
37
52
52
31
52
31
53
37
53
51
40
41
42
42
43
46
53
46
51
-170.79966
-62.27075
-148.90928
-77.40027
164.18000
45.71854
48.07006
168.72161
66.07414
131.98444
-103.08381
16.07087
136.89284
-105.14968
-59.15634
59.96646
-179.84224
179.10003
121.31446
-115.70532
2.56707
170.71178
26.97640
22.30368
28.57208
51.58128
-71.66443
-178.54445
-42.03542
-163.10154
-31.54688
79.42999
-47.34345
120.17571
-120.70150
-0.51020
164.51681
174.96722
-61.94349
61.03672
179.30911
-94.07198
93.44406
-91.44333
145.20584
150.09521
-97.07548
154.66230
-78.40760
41.27109
70.61402
-75.81946
165.26170
147.23543
-93.60989
174.60305
56.74303
-64.38123
82.19852
-41.63613
-0.00148
-0.00132
0.00476
-0.00193
-0.00094
-0.00050
-0.00110
-0.00453
-0.00069
0.00189
-0.00043
0.00282
0.00016
0.00151
-0.00069
0.00050
-0.00014
0.00071
-0.00059
0.00166
0.00079
-0.00188
-0.00147
-0.00010
0.00114
0.00282
-0.00147
0.00187
-0.00117
-0.00191
-0.00018
0.00078
-0.00029
-0.00050
0.00069
0.00005
0.00219
0.00353
-0.00193
0.00031
-0.00056
-0.00125
-0.00104
-0.00048
-0.00216
-0.00004
-0.00121
0.00112
0.00093
-0.00210
0.00106
0.00331
-0.00563
-0.00242
0.00083
-0.00053
-0.00058
0.00010
0.00079
0.00005
293 Torsion
47
Restricting large step in mode

ao basis
functions
atoms
closed shells
open shells
charge
wavefunction
input vectors
output vectors
use symmetry
symmetry adapt
=
=
=
=
=
=
=
=
=
=
=
26
10
51
144.71913
-0.00002
1 eval= 2.4D-02 step= 7.2D-01 new= 3.0D-01

99 eval= 8.7D-02 step= 8.2D-01 new= 3.0D-01
NWChem SCF Module
-----------------
"ao basis"
295
53
104
0
0.00
RHF
./NoName.movecs
./NoName.movecs
F
F

-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C
6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
H
6-31G
2
2 2s
7025.7s
7025.9s

:
1.000E-04
30
1.000E-07
---------------------------------------------Integral file
= ./NoName.aoints.0
= 65536
=
0
=
16
64

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1402.6928009446 9.65D-01 5.87D-02 1927.6
2
-1402.7991776452 6.84D-02 1.09D-02 1940.6
3
-1402.8000134377 4.45D-03 6.93D-04 1957.2
4
-1402.8000185249 1.69D-05 3.34D-06 1985.1
Final RHF results
-----------------Total SCF
One-electron
Two-electron
Nuclear repulsion
energy
energy
energy
energy
= -1402.800018524918
= -7525.703264138694
= 3306.353480398097
= 2816.549765215679
Time for solution =

Final eigenvalues
----------------1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
1
-20.7683
-20.6386
-20.6182
-20.6009
-20.5733
-20.5397
-20.5178
-20.5042
-20.4944
-15.6723
-15.5497
-11.5072
-11.4408
-11.3945
-11.3941
-11.3800
-11.3692
-11.3486
-11.3358
-11.3281
-11.2902
-11.2520
-11.2500
-11.2474
-11.2346
-11.2076
-11.0809
-1.6067
-1.4696
-1.4530
-1.4206
-1.4030
-1.3640
-1.3421
133.5s
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
-1.3236
-1.3111
-1.3074
-1.2140
-1.1658
-1.1615
-1.0728
-1.0423
-1.0238
-1.0072
-0.9839
-0.9666
-0.9499
-0.8934
-0.8840
-0.8596
-0.8470
-0.8432
-0.8061
-0.7997
-0.7814
-0.7716
-0.7628
-0.7429
-0.7325
-0.7283
-0.7193
-0.7037
-0.6949
-0.6864
-0.6755
-0.6655
-0.6486
-0.6463
-0.6434
-0.6337
-0.6331
-0.6292
-0.6187
-0.6123
-0.6067
-0.6012
-0.5931
-0.5900
-0.5754
-0.5693
-0.5605
-0.5541
-0.5525
-0.5488
-0.5350
-0.5336
-0.5280
-0.5161
-0.5101
-0.4941
-0.4923
-0.4875
-0.4751
-0.4717
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
-0.4691
-0.4622
-0.4380
-0.4238
-0.4140
-0.3997
-0.3937
-0.3860
-0.3525
-0.1734
-0.0196
0.1162
0.1400
0.1582
0.1689
0.1890
0.1952
0.2136
0.2173
0.2237
-------------------------------------
Vector
Bfn.
----168
218
Vector
Bfn.
----141
213
136
Vector
Bfn.
----213
141
208
Vector
Bfn.
----195
190
Vector
Bfn.
----177
110
29 Occ=2.000000D+00 E=-1.469613D+00
MO Center= -6.1D-01, 5.6D+00, 6.0D-01, r^2= 1.5D+00
------------ ------------------- ------------ --------------0.403701 19 O s
164
0.368295 19 O s
0.254579 25 C s
163
-0.170854 19 O s
30 Occ=2.000000D+00 E=-1.452961D+00
MO Center= 4.3D-01, 5.4D-01, 3.1D-01, r^2= 3.3D+00
------------ ------------------- ------------ --------------0.384976 16 O s
137
0.320453 16 O s
0.242262 24 O s
209
0.210106 24 O s
-0.151779 16 O s
31 Occ=2.000000D+00 E=-1.420566D+00
MO Center= 9.5D-01, 1.3D+00, 5.7D-01, r^2= 3.7D+00
------------ ------------------- ------------ --------------0.414707 24 O s
209
0.359031 24 O s
-0.242798 16 O s
137
-0.197191 16 O s
-0.166899 24 O s
32 Occ=2.000000D+00 E=-1.403028D+00
MO Center= 1.4D+00, -3.7D-01, -2.3D+00, r^2= 1.2D+00
------------ ------------------- ------------ --------------0.472117 22 O s
191
0.426655 22 O s
-0.198075 22 O s
33 Occ=2.000000D+00 E=-1.363993D+00
MO Center= 2.5D+00, -2.5D+00, 1.0D-01, r^2= 1.2D+00
------------ ------------------- ------------ --------------0.409986 20 O s
173
0.368212 20 O s
0.263119 13 C s
172
-0.171614 20 O s
Vector
Bfn.
----150
141
137
Vector
Bfn.
----231
168
83
Vector
Bfn.
----186
181
200
Vector
Bfn.
----204
199
Vector
Bfn.
----240
177
111
Vector
Bfn.
----83
213
47
231
Vector
Bfn.
----65
69
Vector
34 Occ=2.000000D+00 E=-1.342091D+00
MO Center= -1.2D+00, -1.4D+00, -1.1D-01, r^2= 3.1D+00
------------ ------------------- ------------ --------------0.439996 17 O s
146
0.362783 17 O s
-0.212435 16 O s
145
-0.171570 17 O s
-0.162171 16 O s
35 Occ=2.000000D+00 E=-1.323590D+00
MO Center= 1.9D-01, 4.5D+00, 6.4D-01, r^2= 2.3D+00
------------ ------------------- ------------ --------------0.419534 26 N s
227
0.329777 26 N s
-0.215353 19 O s
164
-0.193129 19 O s
0.176449 10 C s
226
-0.163363 26 N s
36 Occ=2.000000D+00 E=-1.311103D+00
MO Center= -3.1D+00, -2.3D+00, -7.4D-01, r^2= 5.1D+00
------------ ------------------- ------------ --------------0.451638 21 O s
182
0.399453 21 O s
-0.185229 21 O s
204
-0.175800 23 O s
-0.155833 23 O s
37 Occ=2.000000D+00 E=-1.307413D+00
MO Center= -3.8D-01, -3.9D+00, 1.9D+00, r^2= 4.5D+00
------------ ------------------- ------------ --------------0.455192 23 O s
200
0.402923 23 O s
-0.186918 23 O s
186
0.166269 21 O s
38 Occ=2.000000D+00 E=-1.214024D+00
MO Center= 1.3D+00, -3.0D+00, 3.8D-01, r^2= 2.0D+00
------------ ------------------- ------------ --------------0.420473 27 N s
236
0.345185 27 N s
-0.221828 20 O s
173
-0.199437 20 O s
-0.174848 13 C px
235
-0.169742 27 N s
39 Occ=2.000000D+00 E=-1.165753D+00
MO Center= 1.6D-01, 2.5D+00, 5.2D-02, r^2= 5.0D+00
------------ ------------------- ------------ --------------0.183973 10 C s
87
0.183106 10 C s
-0.177041 24 O s
56
0.164096 7 C s
0.158771 6 C s
51
0.153384 6 C s
-0.150952 26 N s
40 Occ=2.000000D+00 E=-1.161531D+00
MO Center= 2.4D-01, 2.4D+00, -1.0D+00, r^2= 5.2D+00
------------ ------------------- ------------ --------------0.238422 8 C s
74
-0.229754 9 C s
0.208688 8 C s
157
-0.184557 18 O py
41 Occ=2.000000D+00 E=-1.072850D+00
MO Center= 4.5D-01, 5.4D+00, 1.1D+00, r^2= 7.6D+00
----- ------------ ------------------- ------------ ---------------
96
91
0.310835 11 C s
-0.160458 11 C s
92
0.304993 11 C s
Vector
42 Occ=2.000000D+00 E=-1.042282D+00
MO Center= 5.6D-01, -1.8D+00, 5.7D-01, r^2= 9.7D+00
----- ------------ ------------------- ------------ --------------20
0.215154 3 C s
24
0.209745 3 C s
Vector
Bfn.
----60
128
Vector
Bfn.
----29
101
Vector
Bfn.
----123
51
Vector
Bfn.
----123
51
Vector
Bfn.
----132
60
77
Vector
Bfn.
----15
101
11
Vector
Bfn.
----228
282
43 Occ=2.000000D+00 E=-1.023761D+00
MO Center= 2.1D-01, 1.6D+00, -5.8D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.210724 7 C s
132
-0.186856 15 C s
-0.176560 15 C s
74
-0.155714 9 C s
44 Occ=2.000000D+00 E=-1.007241D+00
MO Center= -1.6D+00, -1.7D+00, 6.6D-02, r^2= 8.7D+00
------------ ------------------- ------------ --------------0.241084 4 C s
33
0.220208 4 C s
0.162253 12 C s
2
0.155352 1 C s
45 Occ=2.000000D+00 E=-9.838769D-01
MO Center= 8.3D-01, -1.1D+00, -4.9D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.239819 14 C s
119
0.230405 14 C s
-0.180411 6 C s
46 Occ=2.000000D+00 E=-9.666077D-01
MO Center= 6.2D-01, -1.1D+00, -2.3D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.222454 14 C s
119
0.208717 14 C s
0.176004 6 C s
47 Occ=2.000000D+00 E=-9.499106D-01
MO Center= 3.9D-01, 1.2D+00, -1.6D+00, r^2= 5.3D+00
------------ ------------------- ------------ --------------0.292670 15 C s
128
0.262735 15 C s
0.198038 7 C s
157
0.166968 18 O py
-0.155091 9 C pz
48 Occ=2.000000D+00 E=-8.934273D-01
MO Center= -9.6D-01, -6.1D-01, 5.5D-01, r^2= 1.6D+01
------------ ------------------- ------------ --------------0.203296 2 C s
105
-0.198239 12 C s
-0.183562 12 C s
229
-0.165135 26 N py
0.152826 2 C s
42
-0.152357 5 C s
49 Occ=2.000000D+00 E=-8.840020D-01
MO Center= -4.5D-02, 2.7D+00, 4.4D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.236609 26 N px
229
-0.191128 26 N py
0.162403 47 H s
218
-0.151199 25 C s
Vector
Bfn.
----60
51
66
Vector
Bfn.
----158
162
Vector
Bfn.
----42
24
38
Vector
Bfn.
----33
15
29
184
Vector
Bfn.
----157
86
69
76
50 Occ=2.000000D+00 E=-8.596009D-01
MO Center= 2.5D-01, 2.0D+00, -8.1D-01, r^2= 5.3D+00
------------ ------------------- ------------ ---------------0.222475 7 C s
69
-0.220297 8 C s
0.213017 6 C s
76
-0.206465 9 C py
-0.176784 8 C px
51 Occ=2.000000D+00 E=-8.470123D-01
MO Center= -2.0D-02, 1.8D+00, -5.0D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.283957 18 O pz
76
-0.212013 9 C py
0.155886 18 O pz
52 Occ=2.000000D+00 E=-8.431773D-01
MO Center= -9.6D-02, -6.4D-01, 5.2D-02, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.195284 5 C s
76
0.185885 9 C py
-0.161451 3 C s
150
-0.160672 17 O s
0.152569 5 C s
53 Occ=2.000000D+00 E=-8.060807D-01
MO Center= -1.7D+00, -2.6D+00, 2.2D-01, r^2= 7.6D+00
------------ ------------------- ------------ --------------0.248653 4 C s
105
-0.228824 12 C s
-0.198658 2 C s
101
-0.180232 12 C s
0.170832 4 C s
11
-0.164457 2 C s
0.150950 21 O py
54 Occ=2.000000D+00 E=-7.997073D-01
MO Center= 1.3D-01, 2.3D+00, -6.2D-01, r^2= 7.5D+00
------------ ------------------- ------------ --------------0.279608 18 O py
77
-0.218662 9 C pz
0.202057 10 C pz
161
0.193101 18 O py
0.189171 8 C s
228
-0.161104 26 N px
-0.153427 9 C py
Vector
55 Occ=2.000000D+00 E=-7.814244D-01
MO Center= 4.5D-01, -3.1D-01, 1.3D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------237
0.200008 27 N px
Vector
56 Occ=2.000000D+00 E=-7.716453D-01
MO Center= 4.9D-01, -2.2D-01, 6.1D-02, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------237
0.214615 27 N px
156
-0.158481 18 O px
Vector
Bfn.
----84
210
57
57 Occ=2.000000D+00 E=-7.627922D-01
MO Center= 4.4D-01, 2.9D+00, 3.9D-01, r^2= 6.3D+00
------------ ------------------- ------------ --------------0.202128 10 C px
211
0.177675 24 O py
-0.174016 24 O px
228
-0.170615 26 N px
0.165252 7 C px
230
-0.151144 26 N pz
Vector
Bfn.
----220
156
58 Occ=2.000000D+00 E=-7.429181D-01
MO Center= 3.5D-03, 3.5D+00, 3.3D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.197212 25 C py
222
0.176719 25 C s
0.151702 18 O px
Vector
59 Occ=2.000000D+00 E=-7.324715D-01
MO Center= -1.4D-01, 6.9D-01, 7.4D-02, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------59
0.222424 7 C pz
158
0.197429 18 O pz
Vector
Bfn.
----156
160
60 Occ=2.000000D+00 E=-7.283361D-01
MO Center= -1.1D-01, -5.0D-01, 1.1D-01, r^2= 9.0D+00
------------ ------------------- ------------ --------------0.210424 18 O px
48
-0.171012 6 C px
0.151453 18 O px
Vector
61 Occ=2.000000D+00 E=-7.193118D-01
MO Center= 2.2D-01, 2.4D+00, 1.7D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------211
0.185922 24 O py
220
-0.153807 25 C py
Vector
Bfn.
----194
129
266
Vector
Bfn.
----139
143
Vector
Bfn.
----156
160
62 Occ=2.000000D+00 E=-7.036840D-01
MO Center= 5.7D-01, 8.2D-01, -1.5D+00, r^2= 7.7D+00
------------ ------------------- ------------ --------------0.244618 22 O pz
156
0.225920 18 O px
-0.219143 15 C px
160
0.167109 18 O px
0.158482 39 H s
193
-0.156776 22 O py
63 Occ=2.000000D+00 E=-6.949125D-01
MO Center= -9.6D-02, 6.3D-01, 1.4D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.224909 16 O py
49
-0.190417 6 C py
0.156589 16 O py
64 Occ=2.000000D+00 E=-6.864227D-01
MO Center= 3.0D-01, 3.0D+00, -4.7D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.202753 18 O px
221
0.162271 25 C pz
0.156749 18 O px
230
0.152999 26 N pz
Vector
65 Occ=2.000000D+00 E=-6.755375D-01
MO Center= 5.2D-01, 1.7D+00, 3.5D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------95
0.168926 11 C pz
Vector
66 Occ=2.000000D+00 E=-6.654833D-01
MO Center= 5.8D-01, -4.7D-01, -6.2D-02, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------95
-0.139040 11 C pz
121
-0.134070 14 C py
68
Vector
Bfn.
----211
84
Vector
Bfn.
----165
166
221
Vector
Bfn.
----175
177
Vector
Bfn.
----192
131
196
0.127945
8 C pz
67 Occ=2.000000D+00 E=-6.486039D-01
MO Center= -4.4D-01, 7.8D-01, 6.4D-02, r^2= 1.7D+01
------------ ------------------- ------------ ---------------0.145864 24 O py
140
-0.143550 16 O pz
0.142354 10 C px
68 Occ=2.000000D+00 E=-6.463145D-01
MO Center= -5.7D-01, 3.5D+00, 4.7D-01, r^2= 1.7D+01
------------ ------------------- ------------ --------------0.263949 19 O px
219
-0.238103 25 C px
-0.185622 19 O py
168
-0.180681 19 O s
-0.154541 25 C pz
169
0.150974 19 O px
69 Occ=2.000000D+00 E=-6.433934D-01
MO Center= 1.0D+00, -2.1D+00, -9.5D-02, r^2= 1.0D+01
------------ ------------------- ------------ ---------------0.216738 20 O py
111
0.212622 13 C px
-0.189585 20 O s
121
0.151237 14 C py
70 Occ=2.000000D+00 E=-6.336700D-01
MO Center= 1.0D-01, 9.9D-01, -1.2D+00, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.232352 22 O px
130
0.201243 15 C py
-0.196151 15 C pz
270
0.170532 41 H s
0.156162 22 O px
Vector
71 Occ=2.000000D+00 E=-6.331402D-01
MO Center= 3.5D-01, -3.5D-01, 3.0D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------84
0.156067 10 C px
201
0.153546 23 O px
Vector
72 Occ=2.000000D+00 E=-6.291653D-01
MO Center= 2.5D-01, -7.5D-01, 8.2D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------201
0.177914 23 O px
Vector
Bfn.
----184
250
Vector
Bfn.
----93
288
Vector
73 Occ=2.000000D+00 E=-6.186933D-01
MO Center= -1.3D+00, 3.5D-01, -5.3D-01, r^2= 2.0D+01
------------ ------------------- ------------ --------------0.282730 21 O py
188
0.170907 21 O py
0.162101 31 H s
102
0.152410 12 C px
74 Occ=2.000000D+00 E=-6.123421D-01
MO Center= -1.1D-01, 3.6D+00, 8.8D-01, r^2= 2.0D+01
------------ ------------------- ------------ --------------0.228683 11 C px
94
-0.209033 11 C py
0.183203 50 H s
184
-0.164810 21 O py
75 Occ=2.000000D+00 E=-6.067003D-01
MO Center= 6.1D-01, -7.0D-01, 4.4D-02, r^2= 1.6D+01

----- ------------ --------------112
0.146254 13 C py
Vector
Bfn.
----66
156
Vector
Bfn.
----113
121

----- ------------ ---------------
76 Occ=2.000000D+00 E=-6.011502D-01
MO Center= 5.9D-01, 1.2D+00, -4.5D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.209176 8 C px
211
0.182123 24 O py
-0.174295 18 O px
77 Occ=2.000000D+00 E=-5.931376D-01
MO Center= 5.4D-01, -1.1D+00, -3.4D-01, r^2= 1.7D+01
------------ ------------------- ------------ --------------0.141489 13 C pz
139
-0.135321 16 O py
-0.131370 14 C py
Vector
78 Occ=2.000000D+00 E=-5.899889D-01
MO Center= 8.4D-01, -1.6D+00, -1.7D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------122
0.181327 14 C pz
Vector
79 Occ=2.000000D+00 E=-5.753852D-01
MO Center= -4.0D-02, 2.2D+00, 2.9D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------230
0.152565 26 N pz
211
-0.150739 24 O py
Vector
80 Occ=2.000000D+00 E=-5.692964D-01
MO Center= 2.9D-01, 1.1D+00, 5.0D-01, r^2= 2.2D+01
----- ------------ ------------------- ------------ --------------212
0.164745 24 O pz
167
0.155536 19 O pz
Vector
Bfn.
----138
203
Vector
Bfn.
----138
149
Vector
Bfn.
----183
48
103
Vector
81 Occ=2.000000D+00 E=-5.604968D-01
MO Center= -1.6D-01, -2.0D+00, 5.8D-01, r^2= 1.2D+01
------------ ------------------- ------------ ---------------0.198759 16 O px
14
0.191947 2 C pz
0.159261 23 O pz
142
-0.154236 16 O px
82 Occ=2.000000D+00 E=-5.541483D-01
MO Center= -5.0D-01, -1.4D+00, -5.1D-01, r^2= 8.4D+00
------------ ------------------- ------------ --------------0.251990 16 O px
142
0.201910 16 O px
0.195315 17 O pz
83 Occ=2.000000D+00 E=-5.524533D-01
MO Center= -7.4D-01, -1.6D-01, -2.0D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.195567 21 O px
211
0.182898 24 O py
0.173967 6 C px
58
-0.167658 7 C py
0.163743 12 C py
215
0.150419 24 O py
84 Occ=2.000000D+00 E=-5.488089D-01
MO Center= -1.1D+00, -2.4D+00, 1.3D-01, r^2= 9.8D+00

----- ------------ --------------183
-0.164997 21 O px
185
-0.158725 21 O pz
Vector
Bfn.
----212
174
Vector
Bfn.
----212
216
194
112
Vector
Bfn.
----120
256
Vector
Bfn.
----147
194
Vector
Bfn.
----103
138
Vector
Bfn.
----202
122
175
Vector
Bfn.
----166
231
96
167
Vector

----- ------------ --------------12
0.159271 2 C px
148
-0.156145 17 O py
85 Occ=2.000000D+00 E=-5.349730D-01
MO Center= 1.2D+00, 4.3D-01, 3.7D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.409365 24 O pz
216
0.333681 24 O pz
0.157415 20 O px
86 Occ=2.000000D+00 E=-5.336278D-01
MO Center= 1.7D+00, -1.7D+00, -5.2D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.226685 24 O pz
174
-0.185303 20 O px
0.185866 24 O pz
175
-0.177358 20 O py
0.168272 22 O pz
120
-0.158309 14 C px
0.155765 13 C py
121
-0.152632 14 C py
87 Occ=2.000000D+00 E=-5.280361D-01
MO Center= 8.1D-01, -2.2D+00, -7.8D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.219058 14 C px
194
0.172751 22 O pz
0.166241 34 H s
140
-0.164577 16 O pz
88 Occ=2.000000D+00 E=-5.160513D-01
MO Center= -4.9D-02, -1.7D+00, -6.5D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.174489 17 O px
183
0.168776 21 O px
-0.159498 22 O pz
238
-0.151361 27 N py
89 Occ=2.000000D+00 E=-5.101148D-01
MO Center= -6.7D-01, -2.5D+00, 2.7D-01, r^2= 9.6D+00
------------ ------------------- ------------ --------------0.172924 12 C py
202
0.157361 23 O py
0.154737 16 O px
24
-0.151526 3 C s
90 Occ=2.000000D+00 E=-4.941073D-01
MO Center= 1.2D+00, -3.2D+00, 9.3D-02, r^2= 8.1D+00
------------ ------------------- ------------ --------------0.192975 23 O py
176
-0.182555 20 O pz
0.170556 14 C pz
239
-0.160033 27 N pz
0.158718 20 O py
91 Occ=2.000000D+00 E=-4.923127D-01
MO Center= -7.1D-01, 5.7D+00, 6.1D-01, r^2= 4.0D+00
------------ ------------------- ------------ --------------0.532178 19 O py
170
0.396689 19 O py
0.331081 26 N s
233
0.183853 26 N py
-0.176816 11 C s
222
-0.173938 25 C s
0.169239 19 O pz
224
0.157585 25 C py
92 Occ=2.000000D+00 E=-4.874529D-01
MO Center= 9.2D-01, -4.0D-01, -1.9D+00, r^2= 5.2D+00

----- ------------ ------------------- ------------ --------------193
0.440355 22 O py
197
0.355354 22 O py
192
0.236436 22 O px
69
-0.208857 8 C s
196
0.184680 22 O px
140
-0.167682 16 O pz
Vector
Bfn.
----140
193
68
60
Vector
Bfn.
----234
167
228
Vector
Bfn.
----234
167
171
Vector
Bfn.
----149
153
4
148
147
Vector
Bfn.
----183
149
187
206
4
Vector
Bfn.
----24
183
151
203
93 Occ=2.000000D+00 E=-4.750892D-01
MO Center= 2.8D-01, 1.5D-01, -4.7D-01, r^2= 8.0D+00
------------ ------------------- ------------ --------------0.316863 16 O pz
144
0.262555 16 O pz
0.256489 22 O py
197
0.211075 22 O py
0.194296 8 C pz
50
-0.167935 6 C pz
-0.164208 7 C s
59
0.151749 7 C pz
94 Occ=2.000000D+00 E=-4.716610D-01
MO Center= -2.6D-01, 2.3D+00, 3.4D-01, r^2= 1.8D+01
------------ ------------------- ------------ --------------0.311564 26 N pz
230
0.308584 26 N pz
-0.267116 19 O pz
171
-0.215230 19 O pz
-0.151142 26 N px
95 Occ=2.000000D+00 E=-4.690529D-01
MO Center= -5.7D-01, -1.1D-01, 3.2D-01, r^2= 1.9D+01
------------ ------------------- ------------ --------------0.224040 26 N pz
230
0.219991 26 N pz
-0.186128 19 O pz
185
0.184882 21 O pz
-0.150554 19 O pz
96 Occ=2.000000D+00 E=-4.622217D-01
MO Center= -1.2D+00, -2.8D+00, 5.1D-01, r^2= 6.2D+00
------------ ------------------- ------------ --------------0.231368 17 O pz
202
0.228245 23 O py
0.196949 17 O pz
31
0.194070 4 C py
-0.180952 1 C py
33
-0.179932 4 C s
-0.180207 17 O py
206
0.179048 23 O py
-0.168964 17 O px
6
0.157644 1 C s
97 Occ=2.000000D+00 E=-4.380220D-01
MO Center= -1.8D+00, -2.7D+00, 2.2D-01, r^2= 6.8D+00
------------ ------------------- ------------ --------------0.238056 21 O px
202
0.232934 23 O py
-0.230604 17 O pz
32
0.226977 4 C pz
0.198570 21 O px
153
-0.195935 17 O pz
0.196599 23 O py
102
-0.176510 12 C px
0.171395 1 C py
98 Occ=2.000000D+00 E=-4.237778D-01
MO Center= -1.6D+00, -2.6D+00, 3.6D-01, r^2= 6.7D+00
------------ ------------------- ------------ --------------0.241561 3 C s
147
-0.239019 17 O px
0.238225 21 O px
187
0.202914 21 O px
-0.200122 17 O px
148
0.182238 17 O py
0.179367 23 O pz
21
-0.170660 3 C px
12
Vector
Bfn.
----148
183
207
185
189
0.161477
2 C px
207
0.151243 23 O pz
99 Occ=2.000000D+00 E=-4.140078D-01
MO Center= -1.4D+00, -2.9D+00, 3.8D-01, r^2= 8.2D+00
------------ ------------------- ------------ --------------0.255999 17 O py
203
0.246195 23 O pz
-0.232572 21 O px
152
0.217172 17 O py
0.197753 23 O pz
187
-0.192914 21 O px
0.190850 21 O pz
202
0.167998 23 O py
0.156078 21 O pz
Vector 100 Occ=2.000000D+00 E=-3.997391D-01

MO Center= -1.6D+00, -3.0D+00, 4.1D-01, r^2= 7.2D+00
----- ------------ ------------------- ------------ --------------185
0.272793 21 O pz
189
0.234162 21 O pz
104
-0.203533 12 C pz
12
0.183827 2 C px
203
0.169759 23 O pz
22
-0.161316 3 C py
32
0.159960 4 C pz
Vector 101 Occ=2.000000D+00 E=-3.937497D-01
MO Center= 1.0D+00, -2.6D+00, 2.0D-01, r^2= 8.3D+00
----- ------------ ------------------- ------------ --------------174
0.320324 20 O px
240
0.262772 27 N s
178
0.242416 20 O px
176
-0.236084 20 O pz
175
-0.205056 20 O py
203
-0.204664 23 O pz
123
-0.183114 14 C s
180
-0.173847 20 O pz
185
0.172409 21 O pz
207
-0.167983 23 O pz
Vector 102 Occ=2.000000D+00 E=-3.859766D-01
MO Center= 4.7D-01, -3.1D+00, 8.5D-01, r^2= 8.0D+00
----- ------------ ------------------- ------------ --------------203
0.319697 23 O pz
176
-0.277566 20 O pz
207
0.267141 23 O pz
180
-0.216260 20 O pz
174
0.189238 20 O px
14
-0.176047 2 C pz
241
0.174832 27 N px
240
0.153765 27 N s
185
-0.152463 21 O pz
Vector 103 Occ=2.000000D+00 E=-3.525019D-01
MO Center= 1.2D+00, -2.6D+00, 4.3D-01, r^2= 3.6D+00
----- ------------ ------------------- ------------ --------------243
0.325249 27 N pz
239
0.307723 27 N pz
242
-0.271777 27 N py
238
-0.269728 27 N py
176
-0.229418 20 O pz
180
-0.204025 20 O pz
174
-0.177761 20 O px
175
0.176549 20 O py
178
-0.153003 20 O px
Vector 104 Occ=2.000000D+00 E=-1.734143D-01
MO Center= -1.6D+00, -3.5D+00, 9.0D-01, r^2= 2.5D+00
----- ------------ ------------------- ------------ --------------9
0.366801 1 C pz
7
-0.345933 1 C px
5
0.340367 1 C pz
3
-0.318092 1 C px
293
-0.242688 52 H s
263
-0.218667 37 H s
6
-0.189029 1 C s
105
0.156541 12 C s
24
0.155460 3 C s
Vector 105 Occ=0.000000D+00 E=-1.958162D-02

MO Center= -2.7D-02, 3.4D+00, -1.3D+00, r^2= 2.0D+00
----- ------------ ------------------- ------------ --------------79
0.634798 9 C px
75
0.480359 9 C px
160
-0.399346 18 O px
156
-0.317283 18 O px
231
-0.249786 26 N s
291
0.204120 51 H s
60
-0.182734 7 C s
90
0.165192 10 C pz
Vector 106 Occ=0.000000D+00 E= 1.161781D-01
MO Center= -1.7D-01, 5.8D+00, 8.9D-01, r^2= 3.0D+00
----- ------------ ------------------- ------------ --------------225
0.536866 25 C pz
287
-0.488907 49 H s
285
0.464872 48 H s
221
0.401964 25 C pz
171
-0.364956 19 O pz
78
-0.360674 9 C s
223
-0.297503 25 C px
234
-0.283271 26 N pz
167
-0.254751 19 O pz
99
0.237950 11 C pz
Vector 107 Occ=0.000000D+00 E= 1.400048D-01
MO Center= 3.0D-01, 1.6D+00, -1.2D+00, r^2= 5.4D+00
----- ------------ ------------------- ------------ --------------159
0.936600 18 O s
71
-0.652257 8 C py
78
-0.456745 9 C s
60
0.421666 7 C s
81
0.416518 9 C pz
141
-0.415322 16 O s
265
0.372594 38 H s
291
-0.362989 51 H s
67
-0.342973 8 C py
281
-0.326025 46 H s
Vector 108 Occ=0.000000D+00 E= 1.582024D-01
MO Center= -6.7D-01, 2.5D+00, 1.1D-01, r^2= 7.5D+00
----- ------------ ------------------- ------------ --------------291
1.102625 51 H s
265
0.845210 38 H s
87
-0.812526 10 C s
281
0.810109 46 H s
60
-0.802102 7 C s
275
0.783828 43 H s
51
-0.606952 6 C s
88
0.577138 10 C px
80
-0.532082 9 C py
52
0.380811 6 C px
Vector 109 Occ=0.000000D+00 E= 1.689492D-01
MO Center= 1.4D+00, 3.1D+00, 8.4D-01, r^2= 8.1D+00
----- ------------ ------------------- ------------ --------------231
0.884590 26 N s
283
-0.884423 47 H s
96
0.803151 11 C s
213
0.797783 24 O s
279
-0.706512 45 H s
289
-0.586827 50 H s
60
-0.398957 7 C s
89
-0.373985 10 C py
61
-0.361617 7 C px
273
-0.360396 42 H s
Vector 110 Occ=0.000000D+00 E= 1.890247D-01
MO Center= 1.6D-01, 4.2D+00, -5.9D-01, r^2= 9.6D+00
----- ------------ ------------------- ------------ --------------265
1.651386 38 H s
78
-1.216446 9 C s
80
-0.844258 9 C py
96
-0.832381 11 C s
289
0.606045 50 H s
283
0.438854 47 H s
291
-0.436308 51 H s
87
0.396919 10 C s
275
-0.374753 43 H s
287
0.348052 49 H s
Vector 111 Occ=0.000000D+00 E= 1.952040D-01

MO Center= 7.7D-01, 2.8D+00, 3.0D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------96
1.079275 11 C s
275
-0.783411 43 H s
273
0.764971 42 H s
289
-0.742780 50 H s
265
0.673805 38 H s
279
0.583692 45 H s
69
-0.572489 8 C s
283
-0.519161 47 H s
78
-0.479810 9 C s
80
-0.469682 9 C py
Vector 112 Occ=0.000000D+00 E= 2.136495D-01
MO Center= 1.4D+00, -2.0D+00, 4.4D-02, r^2= 9.7D+00
----- ------------ ------------------- ------------ --------------42
0.643460 5 C s
281
-0.600881 46 H s
60
0.551830 7 C s
69
-0.551670 8 C s
277
-0.542989 44 H s
255
-0.533553 33 H s
87
-0.470227 10 C s
253
0.426635 32 H s
275
0.421414 43 H s
117
-0.402309 13 C pz
Vector 113 Occ=0.000000D+00 E= 2.172555D-01
MO Center= -1.0D+00, 6.3D-01, -2.2D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------275
1.181761 43 H s
51
-0.790533 6 C s
52
0.784617 6 C px
281
-0.777987 46 H s
291
-0.656737 51 H s
251
0.649719 31 H s
60
0.643167 7 C s
132
-0.569625 15 C s
96
0.501972 11 C s
88
-0.443921 10 C px
Vector 114 Occ=0.000000D+00 E= 2.236753D-01
MO Center= -7.5D-02, 2.8D+00, 8.8D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------96
1.370671 11 C s
87
1.188562 10 C s
291
-1.038086 51 H s
281
0.885850 46 H s
287
-0.792213 49 H s
285
-0.756902 48 H s
277
0.710360 44 H s
78
-0.652855 9 C s
42
-0.583079 5 C s
222
-0.556580 25 C s
Vector 115 Occ=0.000000D+00 E= 2.300094D-01
MO Center= 2.6D-01, 4.4D+00, 8.6D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------87
1.441359 10 C s
96
-1.036283 11 C s
285
0.946047 48 H s
287
0.851893 49 H s
283
-0.653744 47 H s
289
-0.634057 50 H s
97
0.609471 11 C px
78
-0.585255 9 C s
291
-0.574182 51 H s
232
0.550572 26 N px
Vector 116 Occ=0.000000D+00 E= 2.429699D-01
MO Center= 4.8D-01, 9.7D-01, -3.1D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------132
0.842813 15 C s
273
-0.730447 42 H s
271
-0.666252 41 H s
277
-0.625847 44 H s
96
0.605574 11 C s
60
0.586386 7 C s
87
-0.573082 10 C s
70
0.552029 8 C px
265
0.553692 38 H s
89
0.541865 10 C py
Vector 117 Occ=0.000000D+00 E= 2.490190D-01

MO Center= 6.2D-01, -1.3D+00, -9.3D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------123
1.095090 14 C s
269
-0.870511 40 H s
273
0.789407 42 H s
255
-0.641753 33 H s
51
-0.611283 6 C s
253
-0.603747 32 H s
133
-0.594054 15 C px
132
0.497744 15 C s
42
-0.465286 5 C s
249
-0.465294 30 H s
Vector 118 Occ=0.000000D+00 E= 2.559730D-01
MO Center= 1.7D-01, 1.8D+00, -4.2D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------132
0.976402 15 C s
271
-0.958504 41 H s
87
-0.848040 10 C s
88
-0.688955 10 C px
62
0.684146 7 C py
53
0.652521 6 C py
285
0.611068 48 H s
159
0.596759 18 O s
81
0.571038 9 C pz
291
-0.556853 51 H s
Vector 119 Occ=0.000000D+00 E= 2.613204D-01
MO Center= 3.5D-01, -2.9D-01, -2.1D-02, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------132
1.073256 15 C s
271
-0.874099 41 H s
281
-0.807045 46 H s
123
-0.663525 14 C s
261
0.661999 36 H s
269
-0.655134 40 H s
289
0.587487 50 H s
51
-0.521039 6 C s
204
-0.509506 23 O s
63
0.479363 7 C pz
Vector 120 Occ=0.000000D+00 E= 2.653754D-01
MO Center= 8.7D-01, -2.2D+00, 7.5D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------295
0.967690 53 H s
24
-0.828592 3 C s
123
0.799078 14 C s
15
-0.752724 2 C s
261
0.715250 36 H s
271
0.625264 41 H s
60
0.591860 7 C s
132
-0.571612 15 C s
263
0.558192 37 H s
25
-0.470050 3 C px
Vector 121 Occ=0.000000D+00 E= 2.724613D-01
MO Center= 2.8D-01, 1.8D-01, -5.9D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------69
1.101463 8 C s
271
-0.832909 41 H s
135
-0.713439 15 C pz
273
-0.679532 42 H s
281
-0.676504 46 H s
90
-0.546419 10 C pz
78
-0.531059 9 C s
123
0.467212 14 C s
195
-0.457135 22 O s
279
0.453510 45 H s
Vector 122 Occ=0.000000D+00 E= 2.764078D-01
MO Center= -1.6D-01, 1.1D+00, 3.3D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------273
0.935681 42 H s
60
0.870143 7 C s
277
0.728242 44 H s
69
-0.717690 8 C s
87
-0.676013 10 C s
89
0.650294 10 C py
42
-0.613148 5 C s
33
-0.589899 4 C s
293
0.592507 52 H s
81
0.576132 9 C pz
Vector 123 Occ=0.000000D+00 E= 2.815113D-01

MO Center= 3.0D-01, 6.6D+00, 1.5D+00, r^2= 8.0D+00
----- ------------ ------------------- ------------ --------------287
-1.553842 49 H s
285
1.487042 48 H s
99
1.214636 11 C pz
97
-0.819612 11 C px
225
-0.412942 25 C pz
289
0.353582 50 H s
69
0.350065 8 C s
223
0.330332 25 C px
273
-0.324244 42 H s
231
0.298498 26 N s
Vector 124 Occ=0.000000D+00 E= 2.853129D-01
MO Center= 5.6D-01, -6.1D-01, -2.9D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------123
1.021806 14 C s
69
-0.753988 8 C s
273
0.699727 42 H s
281
0.655201 46 H s
51
0.646381 6 C s
271
-0.637793 41 H s
253
-0.543145 32 H s
257
-0.523808 34 H s
72
-0.492868 8 C pz
279
-0.467973 45 H s
Vector 125 Occ=0.000000D+00 E= 2.909469D-01
MO Center= 7.2D-01, 3.3D+00, 8.8D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------289
-1.267033 50 H s
283
1.195823 47 H s
96
0.968129 11 C s
231
-0.851587 26 N s
98
-0.544088 11 C py
232
-0.468807 26 N px
134
-0.440246 15 C py
281
-0.431598 46 H s
63
0.399264 7 C pz
269
-0.384930 40 H s
Vector 126 Occ=0.000000D+00 E= 2.943139D-01
MO Center= -1.7D+00, -1.8D+00, -4.0D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------249
0.716639 30 H s
69
0.690044 8 C s
251
0.607257 31 H s
132
-0.583920 15 C s
35
-0.562937 4 C py
106
-0.554588 12 C px
275
-0.527245 43 H s
150
0.524605 17 O s
245
-0.496194 28 H s
186
-0.488034 21 O s
Vector 127 Occ=0.000000D+00 E= 3.032237D-01
MO Center= -1.1D+00, -1.5D+00, -4.7D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------249
0.968624 30 H s
271
-0.718428 41 H s
263
0.711863 37 H s
105
-0.657099 12 C s
269
0.644180 40 H s
135
-0.604464 15 C pz
275
0.518065 43 H s
24
-0.463701 3 C s
251
-0.453065 31 H s
108
0.421719 12 C pz
Vector 128 Occ=0.000000D+00 E= 3.081311D-01
MO Center= -6.0D-01, -1.2D-01, -3.4D-02, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------247
0.822341 29 H s
105
-0.787692 12 C s
69
0.746499 8 C s
61
-0.609655 7 C px
96
0.595466 11 C s
289
-0.540946 50 H s
51
-0.533664 6 C s
70
-0.476304 8 C px
283
0.478640 47 H s
291
0.474649 51 H s
Vector 129 Occ=0.000000D+00 E= 3.147161D-01

MO Center= 2.9D-01, -1.4D-01, 5.3D-02, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------51
1.381197 6 C s
78
1.044084 9 C s
60
-0.881843 7 C s
222
0.839065 25 C s
87
-0.818020 10 C s
24
0.722294 3 C s
90
0.700858 10 C pz
257
0.685261 34 H s
81
0.584284 9 C pz
293
0.584128 52 H s
Vector 130 Occ=0.000000D+00 E= 3.169764D-01
MO Center= -4.6D-01, -7.9D-01, 4.8D-02, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------78
1.123946 9 C s
123
-0.881349 14 C s
51
0.839722 6 C s
90
0.792304 10 C pz
24
-0.700534 3 C s
33
0.669552 4 C s
60
-0.671677 7 C s
87
-0.659376 10 C s
293
-0.614048 52 H s
275
-0.597837 43 H s
Vector 131 Occ=0.000000D+00 E= 3.235711D-01
MO Center= 9.5D-01, -2.0D+00, -6.4D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------257
1.462581 34 H s
105
0.847985 12 C s
124
-0.838235 14 C px
60
0.665633 7 C s
33
0.602404 4 C s
78
-0.590305 9 C s
247
-0.589188 29 H s
54
-0.553860 6 C pz
123
-0.554891 14 C s
249
-0.533083 30 H s
Vector 132 Occ=0.000000D+00 E= 3.260304D-01
MO Center= 1.0D-02, -6.6D-01, -3.1D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------132
1.135508 15 C s
69
-0.839356 8 C s
295
0.745608 53 H s
257
0.726862 34 H s
61
0.719899 7 C px
269
-0.683705 40 H s
124
-0.583906 14 C px
87
0.564160 10 C s
277
-0.563357 44 H s
247
0.555656 29 H s
Vector 133 Occ=0.000000D+00 E= 3.330969D-01
MO Center= -1.9D-01, -2.8D-01, -2.9D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------89
-0.793475 10 C py
293
0.795699 52 H s
54
-0.723255 6 C pz
62
-0.710783 7 C py
275
-0.606684 43 H s
263
-0.588360 37 H s
33
-0.568614 4 C s
15
0.563332 2 C s
78
0.555926 9 C s
271
-0.555200 41 H s
Vector 134 Occ=0.000000D+00 E= 3.421705D-01
MO Center= -7.0D-01, -9.7D-02, 5.1D-01, r^2= 2.7D+01
----- ------------ ------------------- ------------ --------------222
1.653460 25 C s
105
1.070368 12 C s
247
-1.024728 29 H s
96
-0.813430 11 C s
98
0.811076 11 C py
263
-0.661263 37 H s
123
0.631256 14 C s
231
-0.613124 26 N s
255
-0.578332 33 H s
223
0.544132 25 C px
Vector 135 Occ=0.000000D+00 E= 3.472415D-01

MO Center= 2.6D-01, -2.9D-01, 5.2D-01, r^2= 2.3D+01
----- ------------ ------------------- ------------ --------------222
1.334794 25 C s
295
-0.975490 53 H s
96
-0.863554 11 C s
15
-0.733328 2 C s
27
0.722382 3 C pz
255
0.723618 33 H s
98
0.699484 11 C py
263
0.590417 37 H s
223
0.569550 25 C px
126
0.463616 14 C pz
Vector 136 Occ=0.000000D+00 E= 3.484368D-01
MO Center= 2.6D-01, 3.9D-01, 1.7D-01, r^2= 2.7D+01
----- ------------ ------------------- ------------ --------------222
1.589094 25 C s
123
-1.040167 14 C s
132
-0.992913 15 C s
96
-0.881248 11 C s
98
0.817293 11 C py
259
-0.672416 35 H s
72
-0.617173 8 C pz
78
-0.608382 9 C s
253
0.584993 32 H s
105
-0.564283 12 C s
Vector 137 Occ=0.000000D+00 E= 3.553568D-01
MO Center= 1.1D+00, -2.8D+00, -5.9D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------253
1.210940 32 H s
255
-1.106612 33 H s
125
0.807489 14 C py
126
-0.747513 14 C pz
42
-0.696919 5 C s
277
0.654221 44 H s
72
-0.536822 8 C pz
134
-0.494037 15 C py
293
-0.493019 52 H s
114
-0.459737 13 C s
Vector 138 Occ=0.000000D+00 E= 3.703953D-01
MO Center= 5.6D-01, -1.3D+00, -2.6D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------295
-0.922044 53 H s
24
0.841386 3 C s
255
-0.826966 33 H s
134
0.816337 15 C py
263
0.812482 37 H s
72
0.789097 8 C pz
15
-0.751919 2 C s
269
0.703951 40 H s
253
0.683580 32 H s
81
-0.677613 9 C pz
Vector 139 Occ=0.000000D+00 E= 3.754584D-01
MO Center= 5.8D-02, 1.6D+00, -6.2D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------132
1.603076 15 C s
222
1.531931 25 C s
71
1.231895 8 C py
60
1.210930 7 C s
69
-1.192497 8 C s
135
1.008075 15 C pz
53
-0.804506 6 C py
72
0.771321 8 C pz
87
-0.708907 10 C s
168
-0.663715 19 O s
Vector 140 Occ=0.000000D+00 E= 3.800220D-01
MO Center= -3.8D-01, -2.2D+00, 2.0D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------123
1.032602 14 C s
249
-0.949818 30 H s
263
0.884906 37 H s
259
0.879680 35 H s
277
-0.801146 44 H s
33
-0.662724 4 C s
105
0.596468 12 C s
222
0.579958 25 C s
114
-0.565380 13 C s
15
-0.561140 2 C s
Vector 141 Occ=0.000000D+00 E= 3.894421D-01

MO Center= -1.9D-02, 2.0D+00, 1.0D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------69
1.431442 8 C s
81
1.122190 9 C pz
223
-1.074470 25 C px
168
-1.051950 19 O s
90
0.857352 10 C pz
61
0.836543 7 C px
89
-0.798604 10 C py
87
-0.758696 10 C s
51
-0.744371 6 C s
225
-0.681258 25 C pz
Vector 142 Occ=0.000000D+00 E= 3.914091D-01
MO Center= 1.3D-01, -4.1D-01, 3.7D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------240
1.010374 27 N s
61
-0.944341 7 C px
90
0.936948 10 C pz
51
-0.902006 6 C s
53
-0.870439 6 C py
27
0.739294 3 C pz
63
-0.688914 7 C pz
78
0.639719 9 C s
132
0.638593 15 C s
89
0.608733 10 C py
Vector 143 Occ=0.000000D+00 E= 3.923691D-01
MO Center= 3.0D-01, -1.1D+00, -2.5D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------24
1.016873 3 C s
132
0.789768 15 C s
267
-0.790538 39 H s
240
-0.730346 27 N s
43
-0.682006 5 C px
53
-0.684020 6 C py
61
-0.658619 7 C px
133
0.621595 15 C px
69
-0.587989 8 C s
247
-0.540320 29 H s
Vector 144 Occ=0.000000D+00 E= 4.093889D-01
MO Center= -1.6D+00, -3.2D+00, 5.3D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------245
1.653181 28 H s
6
-1.446966 1 C s
247
-0.778993 29 H s
8
0.725942 1 C py
62
0.713958 7 C py
51
0.704052 6 C s
90
-0.670638 10 C pz
105
0.549172 12 C s
15
0.517030 2 C s
114
0.507624 13 C s
Vector 145 Occ=0.000000D+00 E= 4.118643D-01
MO Center= -1.4D+00, -2.4D+00, 5.3D-03, r^2= 9.0D+00
----- ------------ ------------------- ------------ --------------15
1.198661 2 C s
249
-0.995203 30 H s
25
0.935332 3 C px
107
0.771425 12 C py
247
0.769910 29 H s
105
0.699012 12 C s
36
0.569158 4 C pz
108
-0.559816 12 C pz
44
-0.517316 5 C py
17
0.482730 2 C py
Vector 146 Occ=0.000000D+00 E= 4.264950D-01
MO Center= -4.3D-02, -1.2D+00, -7.4D-02, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------114
-1.424774 13 C s
62
1.346095 7 C py
240
0.933516 27 N s
90
-0.924547 10 C pz
54
0.858639 6 C pz
87
-0.817637 10 C s
126
0.744673 14 C pz
123
0.657995 14 C s
51
0.651418 6 C s
293
0.652477 52 H s
Vector 147 Occ=0.000000D+00 E= 4.296902D-01

MO Center= 2.3D-01, 1.3D+00, -8.3D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------60
1.949677 7 C s
89
1.435800 10 C py
80
-1.189428 9 C py
78
1.167798 9 C s
159
-0.999354 18 O s
133
-0.980304 15 C px
63
-0.921986 7 C pz
87
-0.910600 10 C s
114
0.832605 13 C s
269
-0.754995 40 H s
Vector 148 Occ=0.000000D+00 E= 4.397866D-01
MO Center= -1.7D+00, -1.4D+00, -3.6D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------293
0.941024 52 H s
105
0.867283 12 C s
62
-0.817525 7 C py
106
-0.795070 12 C px
54
-0.764807 6 C pz
114
0.759248 13 C s
35
-0.712142 4 C py
107
0.671766 12 C py
34
0.636370 4 C px
60
-0.627589 7 C s
Vector 149 Occ=0.000000D+00 E= 4.478423D-01
MO Center= -4.6D-01, -9.3D-01, 5.7D-04, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------51
1.851967 6 C s
24
-1.414738 3 C s
52
1.122144 6 C px
42
1.115525 5 C s
78
-0.984705 9 C s
60
-0.902302 7 C s
72
-0.888728 8 C pz
44
-0.870386 5 C py
114
0.850665 13 C s
25
0.828883 3 C px
Vector 150 Occ=0.000000D+00 E= 4.553494D-01
MO Center= 6.5D-01, -2.1D+00, -3.2D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------114
1.796781 13 C s
123
-1.291159 14 C s
125
-1.037024 14 C py
116
-0.925206 13 C py
126
-0.863345 14 C pz
54
0.820038 6 C pz
259
0.818437 35 H s
24
-0.808684 3 C s
117
-0.754095 13 C pz
242
0.721484 27 N py
Vector 151 Occ=0.000000D+00 E= 4.661536D-01
MO Center= -1.8D-01, -2.9D+00, 1.3D+00, r^2= 9.5D+00
----- ------------ ------------------- ------------ --------------26
-1.045434 3 C py
18
0.974057 2 C pz
245
0.934569 28 H s
44
-0.913008 5 C py
114
-0.878307 13 C s
42
0.802219 5 C s
261
-0.723871 36 H s
7
0.707133 1 C px
8
0.675225 1 C py
17
-0.642752 2 C py
Vector 152 Occ=0.000000D+00 E= 4.788734D-01
MO Center= -4.3D-01, 2.7D+00, 5.2D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------87
2.411147 10 C s
223
-1.601279 25 C px
168
-1.540473 19 O s
231
-1.286914 26 N s
96
1.100484 11 C s
232
1.043934 26 N px
225
-1.010502 25 C pz
222
0.993920 25 C s
81
-0.942121 9 C pz
62
-0.827580 7 C py
Vector 153 Occ=0.000000D+00 E= 4.889620D-01

MO Center= -1.3D+00, -1.5D+00, 1.8D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------51
1.222693 6 C s
108
-1.211264 12 C pz
36
-1.130460 4 C pz
33
1.056176 4 C s
16
-0.981110 2 C px
15
-0.910216 2 C s
105
-0.879934 12 C s
87
0.837386 10 C s
52
0.829840 6 C px
69
-0.805583 8 C s
Vector 154 Occ=0.000000D+00 E= 5.132234D-01
MO Center= -1.1D-01, -7.6D-01, 6.6D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------42
1.914951 5 C s
51
-1.666445 6 C s
26
-1.459166 3 C py
43
1.204934 5 C px
24
-0.984775 3 C s
69
0.937859 8 C s
52
-0.930042 6 C px
72
0.925859 8 C pz
25
0.885503 3 C px
60
0.764575 7 C s
-----------------------------------------------------------write
read
awrite
aread
wait
-------------------calls:
6033
14
0
84448
84448
data(b): 3.16e+09 7.34e+06 0.00e+00 4.43e+10
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 = 0.03271246 y =
0.08234276 z = -0.03388051

-----------------17944.601220392880
-491.349449152773
-27.133851303412
-491.349449152773
6269.414109217629
-36.581249587352
-27.133851303412
-36.581249587352
19124.975875397387

-------------------------------------Atom
----------1 C
6
2 C
6
3 C
6
4 C
6
5 C
6
6 C
6
7 C
6
8 C
6
9 C
6
10 C
6
11 C
6
12 C
6
Charge
-----6.44
5.80
6.02
5.95
5.46
5.93
5.84
5.91
5.49
6.11
6.53
5.92
Shell Charges
------------------------------------------------------2.00 0.61 2.08 0.59 1.16
2.00 0.65 1.93 0.61 0.61
2.00 0.64 2.03 0.67 0.69
2.00 0.67 1.90 0.64 0.73
2.00 0.68 1.91 0.48 0.39
2.00 0.65 2.02 0.63 0.63
2.00 0.65 1.99 0.63 0.56
2.00 0.68 1.91 0.68 0.64
2.00 0.77 1.86 0.40 0.46
2.00 0.64 2.06 0.68 0.73
2.00 0.65 2.12 0.74 1.02
2.00 0.67 2.00 0.60 0.66
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
C
C
C
O
O
O
O
O
O
O
O
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
6
6
6
8
8
8
8
8
8
8
8
8
6
7
7
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5.26
6.54
5.98
8.75
8.76
8.60
8.62
8.70
8.78
8.73
8.77
8.79
5.24
7.89
7.82
0.87
0.82
0.83
0.61
0.81
0.81
0.80
0.59
0.62
0.90
0.68
0.56
0.75
0.78
0.71
0.77
0.86
0.51
0.77
0.55
0.78
0.77
0.82
0.69
0.90
0.82
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
0.53
0.55
0.55
0.50
0.53
0.53
0.53
0.48
0.51
0.55
0.53
0.53
0.54
0.54
0.53
0.54
0.56
0.42
0.54
0.48
0.53
0.52
0.54
0.52
0.55
0.54
0.74
0.65
0.66
0.88
0.88
0.90
0.90
0.90
0.89
0.89
0.89
0.88
0.75
0.74
0.74
0.34
0.27
0.28
0.11
0.28
0.28
0.27
0.11
0.11
0.35
0.15
0.03
0.21
0.24
0.17
0.23
0.30
0.09
0.22
0.06
0.25
0.25
0.28
0.18
0.35
0.28
1.94
2.12
2.01
2.86
2.86
2.88
2.84
2.85
2.88
2.91
2.88
2.86
1.91
2.54
2.56
0.23
0.73
0.64
1.09
1.09
1.05
1.08
1.08
1.04
1.03
1.04
1.07
0.25
0.93
0.90
0.34
1.04
0.66
1.92
1.94
1.78
1.80
1.87
1.98
1.90
1.96
1.99
0.34
1.69
1.62

-----------------------------------------------L
0
x y z
- - 0 0 0
total
----0.000000
open
---0.000000
nuclear
------208.000000
1
1
1
1 0 0
0 1 0
0 0 1
1.590720
7.196722
0.056275
0.000000
0.000000
0.000000
6.517612
12.782383
-4.945837
2
2
2
2
2
2
2
1
1
0
0
0
-148.494884
-2.537409
1.222938
-116.069231
9.641044
-121.300971
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
2031.430045
285.123199
10.885876
8359.502808
81.250082
1414.727575
0
1
0
2
1
0
0
0
1
0
1
2
6033 records with
0 large values
Line search:
new step= 0.67
-------Step 5
No.
---1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
Tag
Charge
X
Y
Z
---------------- ---------- -------------- -------------- -------------C
6.0000
-1.70637385
-3.74420859
1.00364948
C
6.0000
-0.67622212
-3.37591886
2.01880925
C
6.0000
0.32087865
-2.39044747
1.31913803
C
6.0000
-2.39321070
-2.67525271
0.29404127
C
6.0000
-0.54261288
-1.25625536
0.76326090
C
6.0000
-0.16026176
0.97624935
-0.21369185
C
6.0000
0.21124860
2.09366411
0.75949466
C
6.0000
0.59378035
1.15509269
-1.52741276
C
6.0000
-0.00579403
3.56149171
-1.29821775
C
6.0000
-0.18681975
3.46715001
0.18853743
C
6.0000
0.69865602
6.81615793
1.68976414
C
6.0000
-3.11165374
-3.12287170
-0.98108754
C
6.0000
2.22711886
-2.94199227
-0.18355554
C
6.0000
2.71620522
-3.95894592
-1.16840927
C
6.0000
0.39397870
0.11926067
-2.65775193
O
8.0000
0.40201934
-0.24842579
0.25544163
O
8.0000
-1.38756345
-1.61800639
-0.27675792
O
8.0000
0.21523743
2.57829700
-2.03431376
O
8.0000
-1.12365690
5.99136907
0.34165301
O
8.0000
2.91135084
-1.94880407
0.12290390
O
8.0000
-4.07557460
-2.10909539
-1.40156119
O
8.0000
1.68369512
-0.54135527
-2.52296638
O
8.0000
0.03383439
-4.58338892
2.42122907
O
8.0000
1.63892046
2.12261450
0.93529284
C
6.0000
-0.05185030
5.77885693
0.90809586
N
7.0000
0.53762837
4.54414487
0.83894702
N
7.0000
1.00497440
-3.14134566
0.29274721
H
1.0000
-2.13135948
-4.72598051
1.02316261
H
1.0000
-3.65154502
-4.03790106
-0.79072021
H
1.0000
-2.39491031
-3.30781758
-1.76509984
H
1.0000
-3.76501218
-1.25792387
-1.05890574
H
1.0000
2.75291819
-4.94274582
-0.71979510
H
1.0000
2.07497021
-3.98123604
-2.03957402
H
1.0000
3.71095160
-3.67972064
-1.48080418
H
1.0000
0.40077267
-3.87361095
-0.04959942
H
1.0000
0.93764207
-4.39487143
2.69301801
H
1.0000
-0.97382646
-2.87669318
2.95784645
H
1.0000
-0.13230339
4.50525606
-1.79705184
H
1.0000
1.82091106
-0.73142274
-1.63474111
H
1.0000
-0.48843448
-0.49274057
-2.55633754
H
1.0000
0.31394637
0.58247877
-3.62884231
42
43
44
45
46
47
48
49
50
51
52
53
H
H
H
H
H
H
H
H
H
H
H
H
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.64916115
-1.22970852
-1.10878427
1.96202022
-0.30691241
1.41110396
0.92806818
0.07168631
1.61850996
-1.25568598
-3.08519946
1.03290630
1.26459391
0.94175468
-0.79765076
1.17108860
1.95461315
4.28162414
7.65157009
7.16859979
6.43559745
3.61011970
-1.99907651
-1.93612245
-1.37253565
-0.36819234
1.57374756
0.99433949
1.69818609
1.24828112
1.04172595
2.49822749
2.10745144
0.33397151
0.83064334
1.99758759
Atomic Mass
----------C
O
N
H
12.000000
15.994910
14.003070
1.007825
2819.9008936359

---------------------------X
Y
Z
---------------- ---------------- ---------------6.2523670813
12.3006003917
-4.0190601035
NWChem SCF Module
-----------------
ao basis
functions
atoms
closed shells
open shells
charge
wavefunction
input vectors
output vectors
use symmetry
symmetry adapt
=
=
=
=
=
=
=
=
=
=
=
"ao basis"
295
53
104
0
0.00
RHF
./NoName.movecs
./NoName.movecs
F
F

-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C
6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
H
6-31G
2
2 2s
7654.1s
7654.3s

:
1.000E-04
30
1.000E-07
---------------------------------------------Integral file
= ./NoName.aoints.0
= 65536
=
0
=
16
64

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1402.7917921750 3.13D-01 1.99D-02 2062.5
2
-1402.8031515664 2.29D-02 2.70D-03 2075.3
3
-1402.8032445691 2.18D-04 3.19D-05 2100.3
4
-1402.8032445790 6.69D-06 1.04D-06 2120.5
Final RHF results
-----------------Total SCF
One-electron
Two-electron
Nuclear repulsion
energy
energy
energy
energy
= -1402.803244579021
= -7532.481599334505
= 3309.777461119541
= 2819.900893635943
Time for solution =

Final eigenvalues
----------------1
2
3
4
5
6
7
8
1
-20.7669
-20.6363
-20.6164
-20.6016
-20.5723
-20.5406
-20.5175
-20.5057
133.3s
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
-20.4975
-15.6709
-15.5512
-11.5065
-11.4407
-11.3941
-11.3940
-11.3809
-11.3699
-11.3482
-11.3406
-11.3298
-11.2894
-11.2529
-11.2498
-11.2474
-11.2355
-11.2102
-11.0813
-1.6062
-1.4722
-1.4533
-1.4241
-1.3946
-1.3629
-1.3423
-1.3229
-1.3101
-1.3058
-1.2114
-1.1650
-1.1592
-1.0726
-1.0414
-1.0218
-1.0048
-0.9843
-0.9660
-0.9492
-0.8922
-0.8842
-0.8591
-0.8460
-0.8421
-0.8053
-0.7978
-0.7814
-0.7711
-0.7644
-0.7427
-0.7309
-0.7286
-0.7190
-0.7013
-0.6936
-0.6862
-0.6743
-0.6656
-0.6488
-0.6464
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
-0.6439
-0.6330
-0.6317
-0.6277
-0.6170
-0.6107
-0.6049
-0.6009
-0.5927
-0.5894
-0.5751
-0.5699
-0.5602
-0.5539
-0.5520
-0.5481
-0.5352
-0.5331
-0.5269
-0.5149
-0.5099
-0.4945
-0.4927
-0.4856
-0.4737
-0.4717
-0.4688
-0.4627
-0.4376
-0.4239
-0.4136
-0.3993
-0.3959
-0.3869
-0.3530
-0.1732
-0.0186
0.1174
0.1432
0.1587
0.1749
0.1901
0.1983
0.2104
0.2187
0.2236
-------------------------------------
Vector
Bfn.
----168
218
Vector
29 Occ=2.000000D+00 E=-1.472204D+00
MO Center= -5.8D-01, 5.6D+00, 5.5D-01, r^2= 1.4D+00
------------ ------------------- ------------ --------------0.406298 19 O s
164
0.371368 19 O s
0.254896 25 C s
163
-0.172277 19 O s
30 Occ=2.000000D+00 E=-1.453314D+00
MO Center= 5.4D-01, 7.9D-01, 4.3D-01, r^2= 3.4D+00
----- ------------ --------------141

0.349985 16 O s
137
0.292278 16 O s
Vector
Bfn.
----213
141
208
Vector
Bfn.
----195
190
Vector
Bfn.
----177
110
Vector
Bfn.
----150
141
137
Vector
Bfn.
----231
168
83
Vector
Bfn.
----186
181
Vector
Bfn.
----204
199
Vector
----- ------------ --------------213

0.294083 24 O s
209
0.256748 24 O s
31 Occ=2.000000D+00 E=-1.424113D+00
MO Center= 7.6D-01, 1.0D+00, 5.6D-01, r^2= 3.8D+00
------------ ------------------- ------------ --------------0.382777 24 O s
209
0.333386 24 O s
-0.291912 16 O s
137
-0.238733 16 O s
-0.154763 24 O s
32 Occ=2.000000D+00 E=-1.394595D+00
MO Center= 1.4D+00, -4.4D-01, -2.3D+00, r^2= 1.0D+00
------------ ------------------- ------------ --------------0.480498 22 O s
191
0.428501 22 O s
-0.199299 22 O s
33 Occ=2.000000D+00 E=-1.362887D+00
MO Center= 2.4D+00, -2.4D+00, 6.1D-02, r^2= 1.2D+00
------------ ------------------- ------------ --------------0.415269 20 O s
173
0.370295 20 O s
0.261257 13 C s
172
-0.172646 20 O s
34 Occ=2.000000D+00 E=-1.342343D+00
MO Center= -1.2D+00, -1.4D+00, -9.2D-02, r^2= 2.9D+00
------------ ------------------- ------------ --------------0.440657 17 O s
146
0.362970 17 O s
-0.218669 16 O s
145
-0.171667 17 O s
-0.168191 16 O s
35 Occ=2.000000D+00 E=-1.322885D+00
MO Center= 2.2D-01, 4.5D+00, 6.3D-01, r^2= 2.1D+00
------------ ------------------- ------------ --------------0.422435 26 N s
227
0.332716 26 N s
-0.211304 19 O s
164
-0.189688 19 O s
0.177296 10 C s
226
-0.164805 26 N s
36 Occ=2.000000D+00 E=-1.310141D+00
MO Center= -3.4D+00, -2.2D+00, -9.0D-01, r^2= 3.8D+00
------------ ------------------- ------------ --------------0.465479 21 O s
182
0.411626 21 O s
-0.190861 21 O s
37 Occ=2.000000D+00 E=-1.305828D+00
MO Center= -1.9D-01, -4.1D+00, 2.0D+00, r^2= 3.3D+00
------------ ------------------- ------------ --------------0.470643 23 O s
200
0.415182 23 O s
-0.192630 23 O s
38 Occ=2.000000D+00 E=-1.211424D+00
MO Center= 1.2D+00, -2.9D+00, 3.7D-01, r^2= 2.0D+00
----- ------------ ------------------- ------------ ---------------
240
177
235
Vector
Bfn.
----83
56
231
Vector
Bfn.
----65
69
Vector
Bfn.
----96
91
0.421086 27 N s
-0.219426 20 O s
-0.169970 27 N s
236
173
111
0.345878 27 N s
-0.195710 20 O s
-0.166642 13 C px
39 Occ=2.000000D+00 E=-1.165027D+00
MO Center= 1.4D-01, 2.8D+00, 1.7D-01, r^2= 4.8D+00
------------ ------------------- ------------ --------------0.197756 10 C s
87
0.198459 10 C s
0.170720 7 C s
213
-0.168289 24 O s
-0.166419 26 N s
60
0.153544 7 C s
40 Occ=2.000000D+00 E=-1.159180D+00
MO Center= 3.0D-01, 2.1D+00, -1.1D+00, r^2= 4.9D+00
------------ ------------------- ------------ --------------0.250850 8 C s
74
-0.225581 9 C s
0.217884 8 C s
157
-0.197288 18 O py
41 Occ=2.000000D+00 E=-1.072560D+00
MO Center= 4.8D-01, 5.4D+00, 1.1D+00, r^2= 7.4D+00
------------ ------------------- ------------ --------------0.311115 11 C s
92
0.305736 11 C s
-0.160836 11 C s
Vector
42 Occ=2.000000D+00 E=-1.041375D+00
MO Center= 5.8D-01, -1.8D+00, 5.3D-01, r^2= 9.6D+00
----- ------------ ------------------- ------------ --------------20
0.212242 3 C s
24
0.207023 3 C s
Vector
Bfn.
----60
128
Vector
Bfn.
----29
101
Vector
Bfn.
----123
51
Vector
Bfn.
----51
119
43 Occ=2.000000D+00 E=-1.021833D+00
MO Center= 2.4D-01, 1.7D+00, -5.8D-01, r^2= 9.8D+00
------------ ------------------- ------------ --------------0.214310 7 C s
132
-0.183949 15 C s
-0.174840 15 C s
74
-0.152909 9 C s
44 Occ=2.000000D+00 E=-1.004822D+00
MO Center= -1.6D+00, -1.6D+00, 7.8D-02, r^2= 9.3D+00
------------ ------------------- ------------ --------------0.236088 4 C s
33
0.218474 4 C s
0.157592 12 C s
2
0.153771 1 C s
45 Occ=2.000000D+00 E=-9.843133D-01
MO Center= 1.0D+00, -1.7D+00, -5.0D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.261325 14 C s
119
0.250718 14 C s
-0.156620 6 C s
46 Occ=2.000000D+00 E=-9.659674D-01
MO Center= 3.3D-01, -5.8D-01, -2.2D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.195161 6 C s
123
0.192071 14 C s
0.179473 14 C s
141
-0.156873 16 O s
Vector
Bfn.
----132
60
77
Vector
Bfn.
----229
105
47 Occ=2.000000D+00 E=-9.492444D-01
MO Center= 4.1D-01, 1.1D+00, -1.6D+00, r^2= 5.3D+00
------------ ------------------- ------------ --------------0.295077 15 C s
128
0.267161 15 C s
0.195374 7 C s
157
0.165055 18 O py
-0.153395 9 C pz
48 Occ=2.000000D+00 E=-8.922005D-01
MO Center= -6.8D-01, 5.0D-01, 6.1D-01, r^2= 1.9D+01
------------ ------------------- ------------ --------------0.200088 26 N py
15
-0.180723 2 C s
0.175690 12 C s
101
0.162709 12 C s
Vector
49 Occ=2.000000D+00 E=-8.841756D-01
MO Center= -3.1D-01, 1.6D+00, 3.8D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------228
0.211265 26 N px
229
-0.156911 26 N py
Vector
Bfn.
----69
51
66
Vector
Bfn.
----158
162
Vector
Bfn.
----42
150
38
Vector
Bfn.
----33
15
29
Vector
Bfn.
----157
86
69
76
50 Occ=2.000000D+00 E=-8.591258D-01
MO Center= 2.7D-01, 2.1D+00, -8.2D-01, r^2= 5.4D+00
------------ ------------------- ------------ ---------------0.221950 8 C s
60
-0.219760 7 C s
0.212792 6 C s
76
-0.209302 9 C py
-0.174029 8 C px
51 Occ=2.000000D+00 E=-8.459512D-01
MO Center= 2.8D-03, 1.6D+00, -4.4D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.277941 18 O pz
76
-0.203074 9 C py
0.153146 18 O pz
52 Occ=2.000000D+00 E=-8.421483D-01
MO Center= -8.8D-02, -4.8D-01, 6.4D-03, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.195377 5 C s
76
0.191993 9 C py
-0.158961 17 O s
24
-0.156422 3 C s
0.151950 5 C s
53 Occ=2.000000D+00 E=-8.052744D-01
MO Center= -1.7D+00, -2.7D+00, 2.5D-01, r^2= 7.5D+00
------------ ------------------- ------------ --------------0.250555 4 C s
105
-0.230186 12 C s
-0.201789 2 C s
101
-0.181181 12 C s
0.171833 4 C s
11
-0.166479 2 C s
54 Occ=2.000000D+00 E=-7.977926D-01
MO Center= 1.8D-01, 2.4D+00, -6.1D-01, r^2= 7.4D+00
------------ ------------------- ------------ --------------0.284170 18 O py
77
-0.215907 9 C pz
0.200675 10 C pz
161
0.197372 18 O py
0.188892 8 C s
228
-0.162158 26 N px
-0.159647 9 C py
Vector
55 Occ=2.000000D+00 E=-7.813633D-01
MO Center= 4.6D-01, -7.2D-01, 2.3D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------237
0.210799 27 N px
Vector
56 Occ=2.000000D+00 E=-7.710862D-01
MO Center= 4.9D-01, 8.6D-02, 2.9D-03, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------237
0.194516 27 N px
156
-0.164608 18 O px
Vector
Bfn.
----84
228
210
Vector
Bfn.
----220
156
93
57 Occ=2.000000D+00 E=-7.643949D-01
MO Center= 4.6D-01, 3.0D+00, 4.4D-01, r^2= 5.6D+00
------------ ------------------- ------------ --------------0.199195 10 C px
211
0.188055 24 O py
-0.182694 26 N px
57
0.175244 7 C px
-0.167304 24 O px
230
-0.166249 26 N pz
58 Occ=2.000000D+00 E=-7.426697D-01
MO Center= 2.7D-02, 3.8D+00, 3.7D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.208298 25 C py
222
0.180364 25 C s
0.156197 18 O px
168
-0.155950 19 O s
-0.152667 11 C px
96
-0.151904 11 C s
Vector
59 Occ=2.000000D+00 E=-7.308637D-01
MO Center= -2.9D-01, -9.5D-02, 2.7D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------59
0.198011 7 C pz
158
0.167491 18 O pz
Vector
Bfn.
----156
160
60 Occ=2.000000D+00 E=-7.286041D-01
MO Center= -6.8D-02, 2.2D-01, 3.8D-02, r^2= 8.7D+00
------------ ------------------- ------------ ---------------0.207845 18 O px
48
0.196773 6 C px
-0.150570 18 O px
Vector
61 Occ=2.000000D+00 E=-7.189632D-01
MO Center= 2.6D-01, 2.5D+00, 6.9D-02, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------211
0.178410 24 O py
Vector
Bfn.
----194
156
266
Vector
62 Occ=2.000000D+00 E=-7.013373D-01
MO Center= 5.7D-01, 4.1D-01, -1.4D+00, r^2= 8.1D+00
------------ ------------------- ------------ ---------------0.246438 22 O pz
129
0.226385 15 C px
-0.206553 18 O px
193
0.161337 22 O py
-0.158365 39 H s
160
-0.153159 18 O px
63 Occ=2.000000D+00 E=-6.936271D-01
MO Center= -9.6D-02, 7.4D-01, 4.5D-02, r^2= 1.3D+01
----- ------------ ------------------- ------------ ---------------
139
143
Vector
Bfn.
----156
158
0.214502 16 O py
0.151542 16 O py
49
-0.181692
6 C py
64 Occ=2.000000D+00 E=-6.861725D-01
MO Center= 3.2D-01, 3.4D+00, -3.6D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.179586 18 O px
221
0.170279 25 C pz
0.161317 18 O pz
230
0.157435 26 N pz
Vector
65 Occ=2.000000D+00 E=-6.743161D-01
MO Center= 6.2D-01, 1.1D+00, 1.9D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------95
0.153279 11 C pz
194
0.152845 22 O pz
Vector
Bfn.
----95
68
66 Occ=2.000000D+00 E=-6.655551D-01
MO Center= 6.8D-01, -3.1D-01, -1.3D-01, r^2= 1.9D+01
------------ ------------------- ------------ ---------------0.140173 11 C pz
121
-0.135602 14 C py
0.132151 8 C pz
Vector
67 Occ=2.000000D+00 E=-6.488246D-01
MO Center= -2.5D-01, 2.2D+00, 1.4D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------165
0.208168 19 O px
211
0.160783 24 O py
Vector
Bfn.
----165
166
Vector
Bfn.
----175
177
68 Occ=2.000000D+00 E=-6.464458D-01
MO Center= -6.0D-01, 2.4D+00, 4.7D-01, r^2= 1.9D+01
------------ ------------------- ------------ --------------0.214001 19 O px
219
-0.205529 25 C px
-0.169622 19 O py
69 Occ=2.000000D+00 E=-6.438513D-01
MO Center= 8.5D-01, -2.1D+00, -9.9D-02, r^2= 9.5D+00
------------ ------------------- ------------ ---------------0.208797 20 O py
111
0.207026 13 C px
-0.183649 20 O s
Vector
70 Occ=2.000000D+00 E=-6.330203D-01
MO Center= 3.2D-01, -9.5D-02, 2.9D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------84
0.154312 10 C px
Vector
Bfn.
----192
130
Vector
71 Occ=2.000000D+00 E=-6.317367D-01
MO Center= 1.1D-01, 3.7D-01, -1.0D+00, r^2= 1.6D+01
------------ ------------------- ------------ --------------0.215052 22 O px
131
-0.193787 15 C pz
0.185433 15 C py
270
0.162716 41 H s
72 Occ=2.000000D+00 E=-6.277352D-01
MO Center= 2.4D-01, -7.9D-01, 6.0D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ ---------------
201
Vector
Bfn.
----184
250
Vector
Bfn.
----93
184
210
0.173919 23 O px
73 Occ=2.000000D+00 E=-6.169504D-01
MO Center= -1.2D+00, 4.7D-01, -5.2D-01, r^2= 2.1D+01
------------ ------------------- ------------ --------------0.276647 21 O py
188
0.167107 21 O py
0.159010 31 H s
102
0.153119 12 C px
74 Occ=2.000000D+00 E=-6.106969D-01
MO Center= -2.1D-01, 3.2D+00, 7.7D-01, r^2= 2.1D+01
------------ ------------------- ------------ --------------0.217171 11 C px
94
-0.203309 11 C py
-0.181120 21 O py
288
0.173361 50 H s
-0.152869 24 O px
Vector
75 Occ=2.000000D+00 E=-6.048916D-01
MO Center= 6.4D-01, -4.5D-01, 6.1D-02, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------112
0.145514 13 C py
Vector
Bfn.
----66
156
Vector
Bfn.
----122
113
Vector
Bfn.
----201
40
158
211
Vector
Bfn.
----66
230
Vector
Bfn.
----212
14
76 Occ=2.000000D+00 E=-6.009339D-01
MO Center= 6.0D-01, 1.3D+00, -3.8D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.197830 8 C px
211
0.182315 24 O py
-0.167103 18 O px
77 Occ=2.000000D+00 E=-5.926571D-01
MO Center= 1.2D+00, -2.0D+00, -4.3D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.178893 14 C pz
121
-0.171225 14 C py
0.158638 13 C pz
252
0.151488 32 H s
78 Occ=2.000000D+00 E=-5.893798D-01
MO Center= 2.2D-01, -6.2D-01, -9.7D-02, r^2= 1.6D+01
------------ ------------------- ------------ --------------0.137579 23 O px
50
-0.136170 6 C pz
0.133851 5 C py
147
-0.131723 17 O px
-0.130715 18 O pz
122
-0.129574 14 C pz
-0.128648 24 O py
79 Occ=2.000000D+00 E=-5.750601D-01
MO Center= -9.1D-03, 1.9D+00, 2.2D-01, r^2= 1.9D+01
------------ ------------------- ------------ --------------0.146819 8 C px
167
0.142034 19 O pz
0.138021 26 N pz
80 Occ=2.000000D+00 E=-5.699014D-01
MO Center= 3.1D-01, 1.1D+00, 5.3D-01, r^2= 2.3D+01
------------ ------------------- ------------ --------------0.163121 24 O pz
167
0.157606 19 O pz
0.156759 2 C pz
120
0.152940 14 C px
Vector
Bfn.
----14
201
Vector
Bfn.
----138
142
Vector
Bfn.
----183
48
Vector
Bfn.
----138
12
81 Occ=2.000000D+00 E=-5.602070D-01
MO Center= -1.6D-01, -1.9D+00, 6.0D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.189985 2 C pz
138
-0.178591 16 O px
-0.157422 23 O px
203
0.152461 23 O pz
82 Occ=2.000000D+00 E=-5.538576D-01
MO Center= -6.2D-01, -1.5D+00, -4.4D-01, r^2= 8.9D+00
------------ ------------------- ------------ --------------0.227804 16 O px
149
0.204980 17 O pz
0.178782 16 O px
104
-0.157975 12 C pz
83 Occ=2.000000D+00 E=-5.520018D-01
MO Center= -9.8D-01, -3.7D-01, -2.8D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.199331 21 O px
103
0.196392 12 C py
0.192802 6 C px
84 Occ=2.000000D+00 E=-5.480804D-01
MO Center= -9.3D-01, -2.2D+00, 1.2D-01, r^2= 1.0D+01
------------ ------------------- ------------ ---------------0.162603 16 O px
183
-0.159072 21 O px
0.157090 2 C px
148
-0.157191 17 O py
Vector
85 Occ=2.000000D+00 E=-5.351985D-01
MO Center= 1.0D+00, 8.2D-01, 4.6D-01, r^2= 9.2D+00
----- ------------ ------------------- ------------ --------------212
0.430280 24 O pz
216
0.351927 24 O pz
Vector
Bfn.
----120
212
174
112
Vector
Bfn.
----120
140
Vector
Bfn.
----183
194
238
Vector
86 Occ=2.000000D+00 E=-5.331218D-01
MO Center= 1.8D+00, -2.3D+00, -4.5D-01, r^2= 9.7D+00
------------ ------------------- ------------ --------------0.197003 14 C px
175
0.189729 20 O py
-0.183502 24 O pz
121
0.177412 14 C py
0.173121 20 O px
256
0.163864 34 H s
-0.154281 13 C py
216
-0.150982 24 O pz
87 Occ=2.000000D+00 E=-5.269147D-01
MO Center= 7.3D-01, -2.1D+00, -7.7D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.190101 14 C px
194
0.183075 22 O pz
-0.167896 16 O pz
192
-0.157657 22 O px
88 Occ=2.000000D+00 E=-5.149128D-01
MO Center= 5.1D-02, -1.5D+00, -7.7D-01, r^2= 9.4D+00
------------ ------------------- ------------ --------------0.172122 21 O px
147
0.166515 17 O px
-0.165978 22 O pz
192
0.158275 22 O px
-0.152991 27 N py
89 Occ=2.000000D+00 E=-5.099219D-01
MO Center= -8.7D-01, -2.5D+00, 2.8D-01, r^2= 9.3D+00

----- ------------ --------------103
0.180351 12 C py
138
0.161555 16 O px
Vector
Bfn.
----202
122
239
Vector
Bfn.
----166
231
96
167
Vector
Bfn.
----193
192
196
144
Vector
Bfn.
----140
144
68
60
Vector
Bfn.
----230
167
228
193
Vector
Bfn.
----234
185
Vector

----- ------------ --------------202
0.166036 23 O py
24
-0.158593 3 C s
90 Occ=2.000000D+00 E=-4.945278D-01
MO Center= 1.2D+00, -3.1D+00, 5.9D-02, r^2= 7.7D+00
------------ ------------------- ------------ ---------------0.196937 23 O py
176
0.182296 20 O pz
-0.164478 14 C pz
175
-0.160396 20 O py
0.160736 27 N pz
91 Occ=2.000000D+00 E=-4.927049D-01
MO Center= -6.6D-01, 5.7D+00, 5.6D-01, r^2= 3.4D+00
------------ ------------------- ------------ --------------0.533863 19 O py
170
0.397993 19 O py
0.333352 26 N s
233
0.188936 26 N py
-0.176527 11 C s
222
-0.175143 25 C s
0.165013 19 O pz
224
0.156844 25 C py
92 Occ=2.000000D+00 E=-4.856145D-01
MO Center= 8.3D-01, -4.1D-01, -1.8D+00, r^2= 5.6D+00
------------ ------------------- ------------ --------------0.419886 22 O py
197
0.338579 22 O py
0.246416 22 O px
69
-0.205904 8 C s
0.192454 22 O px
140
-0.186136 16 O pz
-0.151385 16 O pz
93 Occ=2.000000D+00 E=-4.736783D-01
MO Center= 2.5D-01, 2.0D-01, -4.2D-01, r^2= 9.0D+00
------------ ------------------- ------------ --------------0.297654 16 O pz
193
0.258222 22 O py
0.246650 16 O pz
197
0.212373 22 O py
0.186697 8 C pz
50
-0.160265 6 C pz
-0.155152 7 C s
94 Occ=2.000000D+00 E=-4.717108D-01
MO Center= -1.0D-01, 2.5D+00, 2.2D-01, r^2= 1.6D+01
------------ ------------------- ------------ --------------0.305645 26 N pz
234
0.306772 26 N pz
-0.265746 19 O pz
171
-0.213790 19 O pz
-0.167006 26 N px
232
-0.166667 26 N px
-0.162628 22 O py
95 Occ=2.000000D+00 E=-4.688078D-01
MO Center= -5.4D-01, -5.0D-01, 3.3D-01, r^2= 1.9D+01
------------ ------------------- ------------ --------------0.204497 26 N pz
230
0.201052 26 N pz
0.181202 21 O pz
167
-0.165955 19 O pz
96 Occ=2.000000D+00 E=-4.627016D-01
MO Center= -1.3D+00, -2.7D+00, 4.7D-01, r^2= 6.1D+00
----- ------------ ------------------- ------------ ---------------
149
153
148
33
206
Vector
Bfn.
----202
32
206
187
4
Vector
Bfn.
----147
183
187
203
207
Vector
Bfn.
----203
183
152
207
202
0.237178
0.202125
-0.182165
-0.177214
0.165856
17
17
17
4
23
O
O
O
C
O
pz
pz
py
s
py
202
31
4
147
152
0.212742 23 O py
0.198445 4 C py
-0.179746 1 C py
-0.172774 17 O px
-0.157919 17 O py
97 Occ=2.000000D+00 E=-4.376059D-01
MO Center= -1.8D+00, -2.7D+00, 2.7D-01, r^2= 6.9D+00
------------ ------------------- ------------ --------------0.237111 23 O py
183
0.227423 21 O px
0.225425 4 C pz
149
-0.223215 17 O pz
0.199860 23 O py
153
-0.189550 17 O pz
0.189698 21 O px
102
-0.173635 12 C px
0.169610 1 C py
98 Occ=2.000000D+00 E=-4.239333D-01
MO Center= -1.6D+00, -2.6D+00, 3.6D-01, r^2= 6.6D+00
------------ ------------------- ------------ ---------------0.247298 17 O px
24
0.242725 3 C s
0.236127 21 O px
151
-0.206471 17 O px
0.200923 21 O px
148
0.190100 17 O py
0.190247 23 O pz
21
-0.163985 3 C px
0.158580 23 O pz
12
0.156437 2 C px
99 Occ=2.000000D+00 E=-4.136304D-01
MO Center= -1.6D+00, -3.0D+00, 3.0D-01, r^2= 8.4D+00
------------ ------------------- ------------ --------------0.244423 23 O pz
148
0.240883 17 O py
-0.240492 21 O px
185
0.207094 21 O pz
0.204281 17 O py
187
-0.199419 21 O px
0.195848 23 O pz
189
0.169511 21 O pz
0.161209 23 O py
Vector 100 Occ=2.000000D+00 E=-3.993040D-01

MO Center= -1.3D+00, -3.0D+00, 5.5D-01, r^2= 7.4D+00
----- ------------ ------------------- ------------ --------------185
0.241048 21 O pz
189
0.207203 21 O pz
203
0.193085 23 O pz
104
-0.188648 12 C pz
12
0.176796 2 C px
22
-0.175718 3 C py
207
0.160502 23 O pz
Vector 101 Occ=2.000000D+00 E=-3.958908D-01
MO Center= 1.4D+00, -2.4D+00, -3.7D-02, r^2= 7.7D+00
----- ------------ ------------------- ------------ --------------174
0.346944 20 O px
176
-0.294288 20 O pz
240
0.274166 27 N s
178
0.261871 20 O px
180
-0.219548 20 O pz
123
-0.196769 14 C s
175
-0.187428 20 O py
241
0.183464 27 N px
185
0.177209 21 O pz
115
0.157345 13 C px
Vector 102 Occ=2.000000D+00 E=-3.868591D-01
MO Center= -2.2D-01, -3.2D+00, 9.8D-01, r^2= 7.9D+00
----- ------------ ------------------- ------------ --------------203
0.352081 23 O pz
207
0.292788 23 O pz
176
185
189
-0.231439 20 O pz
-0.187457 21 O pz
-0.160526 21 O pz
14
180
-0.189218 2 C pz
-0.182283 20 O pz
Vector 103 Occ=2.000000D+00 E=-3.529873D-01

MO Center= 1.1D+00, -2.6D+00, 4.3D-01, r^2= 3.6D+00
----- ------------ ------------------- ------------ --------------243
0.315497 27 N pz
239
0.297777 27 N pz
242
-0.274217 27 N py
238
-0.271549 27 N py
176
-0.218675 20 O pz
180
-0.195934 20 O pz
174
-0.185544 20 O px
175
0.169712 20 O py
178
-0.160411 20 O px
Vector 104 Occ=2.000000D+00 E=-1.731598D-01
MO Center= -1.6D+00, -3.5D+00, 9.1D-01, r^2= 2.5D+00
----- ------------ ------------------- ------------ --------------9
0.368490 1 C pz
7
-0.346173 1 C px
5
0.341418 1 C pz
3
-0.318285 1 C px
293
-0.241094 52 H s
263
-0.219975 37 H s
6
-0.188333 1 C s
105
0.155010 12 C s
24
0.150209 3 C s
Vector 105 Occ=0.000000D+00 E=-1.859835D-02
MO Center= 3.9D-02, 3.4D+00, -1.3D+00, r^2= 2.0D+00
----- ------------ ------------------- ------------ --------------79
0.633852 9 C px
75
0.480344 9 C px
160
-0.402109 18 O px
156
-0.319173 18 O px
231
-0.248536 26 N s
291
0.203722 51 H s
60
-0.181584 7 C s
90
0.165375 10 C pz
Vector 106 Occ=0.000000D+00 E= 1.174180D-01
MO Center= -1.3D-01, 5.8D+00, 8.6D-01, r^2= 3.0D+00
----- ------------ ------------------- ------------ --------------225
0.528613 25 C pz
287
-0.489828 49 H s
285
0.467261 48 H s
221
0.396025 25 C pz
78
-0.364073 9 C s
171
-0.361651 19 O pz
223
-0.318665 25 C px
234
-0.279527 26 N pz
167
-0.251478 19 O pz
99
0.235953 11 C pz
Vector 107 Occ=0.000000D+00 E= 1.432141D-01
MO Center= 2.4D-01, 1.6D+00, -1.1D+00, r^2= 5.6D+00
----- ------------ ------------------- ------------ --------------159
0.946120 18 O s
71
-0.638860 8 C py
60
0.485250 7 C s
78
-0.458626 9 C s
291
-0.460800 51 H s
81
0.407827 9 C pz
141
-0.397666 16 O s
281
-0.397239 46 H s
67
-0.335628 8 C py
265
0.321335 38 H s
Vector 108 Occ=0.000000D+00 E= 1.586861D-01
MO Center= -6.5D-01, 2.6D+00, -9.2D-02, r^2= 7.6D+00
----- ------------ ------------------- ------------ --------------291
1.051032 51 H s
265
0.927708 38 H s
60
-0.797688 7 C s
87
-0.794061 10 C s
275
0.791738 43 H s
281
0.770743 46 H s
51
80
-0.634710
-0.533166
6 C s
9 C py
88
52
0.545090 10 C px
0.374635 6 C px
Vector 109 Occ=0.000000D+00 E= 1.748620D-01

MO Center= 1.3D+00, 3.5D+00, 1.1D+00, r^2= 8.6D+00
----- ------------ ------------------- ------------ --------------96
1.032723 11 C s
283
-0.971154 47 H s
231
0.937942 26 N s
213
0.747411 24 O s
289
-0.719981 50 H s
279
-0.594082 45 H s
285
-0.424188 48 H s
61
-0.386452 7 C px
287
-0.363997 49 H s
89
-0.347102 10 C py
Vector 110 Occ=0.000000D+00 E= 1.901004D-01
MO Center= -1.2D-01, 3.8D+00, -1.0D+00, r^2= 8.4D+00
----- ------------ ------------------- ------------ --------------265
1.761223 38 H s
78
-1.302228 9 C s
80
-0.927760 9 C py
275
-0.556039 43 H s
291
-0.500445 51 H s
87
0.496679 10 C s
96
-0.483882 11 C s
88
-0.373624 10 C px
289
0.364617 50 H s
52
-0.344063 6 C px
Vector 111 Occ=0.000000D+00 E= 1.982878D-01
MO Center= 1.2D+00, 1.9D+00, 4.6D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------96
1.103242 11 C s
289
-0.740010 50 H s
273
0.728016 42 H s
275
-0.638467 43 H s
279
0.635554 45 H s
213
-0.529492 24 O s
69
-0.483957 8 C s
285
-0.455557 48 H s
287
-0.453132 49 H s
283
-0.444500 47 H s
Vector 112 Occ=0.000000D+00 E= 2.103555D-01
MO Center= 1.8D+00, -1.5D+00, 8.4D-02, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------69
0.540436 8 C s
255
0.511866 33 H s
42
-0.490747 5 C s
96
-0.461528 11 C s
60
-0.459084 7 C s
253
-0.441038 32 H s
213
0.417848 24 O s
117
0.395211 13 C pz
277
0.386151 44 H s
279
-0.372663 45 H s
Vector 113 Occ=0.000000D+00 E= 2.186941D-01
MO Center= -1.2D+00, 7.0D-01, -1.3D-01, r^2= 9.9D+00
----- ------------ ------------------- ------------ --------------275
1.298287 43 H s
281
-1.029077 46 H s
52
0.905059 6 C px
60
0.826202 7 C s
51
-0.774923 6 C s
132
-0.638483 15 C s
251
0.625921 31 H s
63
0.532395 7 C pz
69
-0.533163 8 C s
269
0.464550 40 H s
Vector 114 Occ=0.000000D+00 E= 2.235609D-01
MO Center= -4.2D-01, 3.0D+00, 8.3D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------87
1.346982 10 C s
96
1.295080 11 C s
291
-1.189644 51 H s
281
0.800462 46 H s
277
0.759384 44 H s
287
-0.754788 49 H s
285
42
-0.709860 48 H s
-0.625384 5 C s
78
88
-0.688076 9 C s
-0.590033 10 C px
Vector 115 Occ=0.000000D+00 E= 2.302658D-01

MO Center= 2.9D-01, 4.5D+00, 9.5D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------87
1.384159 10 C s
96
-1.133898 11 C s
285
0.982700 48 H s
287
0.915038 49 H s
283
-0.668919 47 H s
97
0.586356 11 C px
289
-0.587702 50 H s
222
0.541759 25 C s
232
0.522479 26 N px
98
-0.503740 11 C py
Vector 116 Occ=0.000000D+00 E= 2.435133D-01
MO Center= 5.2D-01, 3.8D-01, -6.1D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------132
1.064041 15 C s
271
-0.768008 41 H s
123
0.686798 14 C s
87
-0.575527 10 C s
277
-0.525839 44 H s
89
0.510856 10 C py
265
0.512134 38 H s
273
-0.503318 42 H s
60
0.500513 7 C s
253
-0.502570 32 H s
Vector 117 Occ=0.000000D+00 E= 2.483819D-01
MO Center= 5.2D-01, -4.8D-01, -9.4D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------123
0.964409 14 C s
273
0.866100 42 H s
269
-0.859041 40 H s
51
-0.704096 6 C s
255
-0.604222 33 H s
133
-0.571727 15 C px
253
-0.491524 32 H s
42
-0.482667 5 C s
70
-0.465432 8 C px
78
0.458785 9 C s
Vector 118 Occ=0.000000D+00 E= 2.550804D-01
MO Center= 2.6D-01, 1.5D+00, -2.0D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------132
0.952671 15 C s
271
-0.845331 41 H s
87
-0.738011 10 C s
88
-0.691218 10 C px
69
-0.676029 8 C s
62
0.613618 7 C py
285
0.615987 48 H s
53
0.595864 6 C py
291
-0.594474 51 H s
159
0.540087 18 O s
Vector 119 Occ=0.000000D+00 E= 2.611253D-01
MO Center= 3.9D-01, -4.6D-02, 2.7D-01, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------132
0.991744 15 C s
281
-0.860871 46 H s
271
-0.848150 41 H s
261
0.706465 36 H s
289
0.638400 50 H s
269
-0.588371 40 H s
69
0.578209 8 C s
204
-0.525541 23 O s
123
-0.520739 14 C s
51
-0.490047 6 C s
Vector 120 Occ=0.000000D+00 E= 2.653995D-01
MO Center= 9.0D-01, -2.0D+00, 2.9D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------123
0.911368 14 C s
295
0.879424 53 H s
24
-0.787422 3 C s
271
0.746945 41 H s
132
-0.721458 15 C s
15
-0.692534 2 C s
261
263
0.644515 36 H s
0.516092 37 H s
60
253
0.566924 7 C s
-0.473342 32 H s
Vector 121 Occ=0.000000D+00 E= 2.722536D-01

MO Center= -3.1D-01, -4.4D-01, -4.0D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------271
0.797617 41 H s
69
-0.678969 8 C s
135
0.648276 15 C pz
281
0.648908 46 H s
291
-0.502629 51 H s
293
-0.502788 52 H s
251
-0.492532 31 H s
78
0.473597 9 C s
33
0.458298 4 C s
195
0.455773 22 O s
Vector 122 Occ=0.000000D+00 E= 2.774613D-01
MO Center= 2.2D-01, 8.4D-01, 1.1D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------123
0.871121 14 C s
273
-0.828503 42 H s
60
-0.789533 7 C s
87
0.733547 10 C s
69
0.702965 8 C s
277
-0.704382 44 H s
89
-0.647023 10 C py
287
0.601403 49 H s
42
0.584468 5 C s
81
-0.577249 9 C pz
Vector 123 Occ=0.000000D+00 E= 2.820503D-01
MO Center= 3.2D-01, 6.5D+00, 1.4D+00, r^2= 9.1D+00
----- ------------ ------------------- ------------ --------------287
-1.537524 49 H s
285
1.494059 48 H s
99
1.188260 11 C pz
97
-0.846629 11 C px
225
-0.393355 25 C pz
223
0.361487 25 C px
69
0.312839 8 C s
289
0.311354 50 H s
98
-0.287962 11 C py
273
-0.285944 42 H s
Vector 124 Occ=0.000000D+00 E= 2.871610D-01
MO Center= 3.1D-01, 2.8D-01, 1.7D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------273
-0.847803 42 H s
123
-0.821763 14 C s
69
0.797207 8 C s
281
-0.778027 46 H s
289
-0.659818 50 H s
51
-0.645045 6 C s
283
0.524625 47 H s
63
0.446230 7 C pz
253
0.447725 32 H s
251
-0.445248 31 H s
Vector 125 Occ=0.000000D+00 E= 2.911994D-01
MO Center= 2.4D-01, 2.1D+00, 7.0D-01, r^2= 2.2D+01
----- ------------ ------------------- ------------ --------------289
-1.091064 50 H s
283
1.063515 47 H s
96
0.870993 11 C s
231
-0.862218 26 N s
134
-0.476150 15 C py
247
-0.464644 29 H s
293
0.458535 52 H s
98
-0.455283 11 C py
279
-0.431247 45 H s
269
-0.427547 40 H s
Vector 126 Occ=0.000000D+00 E= 2.949797D-01
MO Center= -1.0D+00, -1.2D+00, -5.0D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------69
0.936116 8 C s
249
0.798273 30 H s
132
-0.602116 15 C s
105
-0.590540 12 C s
52
-0.544672 6 C px
275
-0.525638 43 H s
279
35
0.512559 45 H s
-0.490275 4 C py
251
106
0.505676 31 H s
-0.487498 12 C px
Vector 127 Occ=0.000000D+00 E= 3.026589D-01

MO Center= -1.1D+00, -1.4D+00, -3.2D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------249
0.887946 30 H s
263
0.781440 37 H s
271
-0.671332 41 H s
269
0.622061 40 H s
135
-0.585749 15 C pz
275
0.543919 43 H s
105
-0.518473 12 C s
277
0.495798 44 H s
42
-0.485659 5 C s
150
0.473839 17 O s
Vector 128 Occ=0.000000D+00 E= 3.071195D-01
MO Center= -5.0D-01, -1.6D-01, -1.2D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------247
-0.827149 29 H s
105
0.758615 12 C s
69
-0.614398 8 C s
96
-0.606711 11 C s
61
0.588615 7 C px
289
0.556710 50 H s
70
0.536637 8 C px
271
0.527455 41 H s
123
-0.523295 14 C s
135
0.518730 15 C pz
Vector 129 Occ=0.000000D+00 E= 3.139744D-01
MO Center= 2.9D-01, 5.4D-01, -8.6D-02, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------51
1.509354 6 C s
78
1.287338 9 C s
60
-0.997359 7 C s
87
-0.900595 10 C s
222
0.864293 25 C s
90
0.794553 10 C pz
257
0.751322 34 H s
81
0.631052 9 C pz
63
0.601909 7 C pz
80
-0.513475 9 C py
Vector 130 Occ=0.000000D+00 E= 3.165837D-01
MO Center= -2.8D-01, -1.4D+00, 5.1D-02, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------78
-0.848392 9 C s
123
0.833195 14 C s
24
0.791782 3 C s
33
-0.751021 4 C s
293
0.726158 52 H s
90
-0.655077 10 C pz
253
-0.652539 32 H s
255
-0.578770 33 H s
295
-0.535790 53 H s
87
0.512305 10 C s
Vector 131 Occ=0.000000D+00 E= 3.228814D-01
MO Center= 8.5D-01, -2.2D+00, -6.6D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------257
1.484493 34 H s
105
0.855196 12 C s
124
-0.815370 14 C px
33
0.684717 4 C s
78
-0.630719 9 C s
60
0.617194 7 C s
123
-0.602488 14 C s
247
-0.600639 29 H s
293
-0.577671 52 H s
249
-0.556261 30 H s
Vector 132 Occ=0.000000D+00 E= 3.253602D-01
MO Center= -4.8D-02, -8.3D-01, -3.5D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------132
1.175466 15 C s
69
-0.877768 8 C s
295
0.743130 53 H s
257
0.713472 34 H s
269
-0.703015 40 H s
61
0.633983 7 C px
24
87
-0.626918 3 C s
0.590388 10 C s
247
124
0.596143 29 H s
-0.558496 14 C px
Vector 133 Occ=0.000000D+00 E= 3.334197D-01

MO Center= -3.8D-01, 1.7D-01, -2.8D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------89
0.856587 10 C py
54
0.822400 6 C pz
62
0.807477 7 C py
293
-0.758149 52 H s
275
0.630974 43 H s
263
0.602981 37 H s
70
-0.591519 8 C px
78
-0.588710 9 C s
271
0.588233 41 H s
33
0.553024 4 C s
Vector 134 Occ=0.000000D+00 E= 3.420768D-01
MO Center= -7.1D-01, 5.2D-02, 5.1D-01, r^2= 2.7D+01
----- ------------ ------------------- ------------ --------------222
1.681492 25 C s
105
1.058123 12 C s
247
-1.011314 29 H s
96
-0.831452 11 C s
98
0.819400 11 C py
123
0.643543 14 C s
231
-0.641346 26 N s
263
-0.576289 37 H s
60
-0.556767 7 C s
24
-0.544534 3 C s
Vector 135 Occ=0.000000D+00 E= 3.474680D-01
MO Center= 5.6D-01, -2.0D+00, 2.4D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------295
1.047239 53 H s
255
-0.897732 33 H s
253
0.761976 32 H s
27
-0.738284 3 C pz
126
-0.669178 14 C pz
15
0.664834 2 C s
222
-0.639866 25 C s
263
-0.540184 37 H s
44
0.510330 5 C py
124
-0.490446 14 C px
Vector 136 Occ=0.000000D+00 E= 3.489775D-01
MO Center= 2.4D-01, 2.0D+00, 3.5D-01, r^2= 2.7D+01
----- ------------ ------------------- ------------ --------------222
2.031996 25 C s
96
-1.150338 11 C s
98
1.012535 11 C py
123
-0.905659 14 C s
132
-0.811229 15 C s
223
0.725937 25 C px
99
0.704145 11 C pz
97
0.619979 11 C px
247
0.617719 29 H s
78
-0.610544 9 C s
Vector 137 Occ=0.000000D+00 E= 3.548168D-01
MO Center= 9.5D-01, -2.7D+00, -4.8D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------253
1.161217 32 H s
255
-1.092118 33 H s
125
0.805733 14 C py
277
0.710138 44 H s
42
-0.701055 5 C s
126
-0.676967 14 C pz
293
-0.509045 52 H s
33
0.499853 4 C s
114
-0.500449 13 C s
259
0.480648 35 H s
Vector 138 Occ=0.000000D+00 E= 3.698678D-01
MO Center= 3.9D-01, -7.8D-01, -3.2D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------72
0.877738 8 C pz
134
0.849933 15 C py
295
-0.853577 53 H s
24
0.814212 3 C s
81
-0.809573 9 C pz
263
0.779441 37 H s
269
15
0.767202 40 H s
-0.725436 2 C s
255
126
-0.738170 33 H s
-0.606414 14 C pz
Vector 139 Occ=0.000000D+00 E= 3.744106D-01

MO Center= -3.7D-02, 9.0D-01, -6.4D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------132
1.594219 15 C s
222
1.332795 25 C s
69
-1.189436 8 C s
71
1.178317 8 C py
60
1.121940 7 C s
135
1.020223 15 C pz
72
0.807746 8 C pz
53
-0.735392 6 C py
249
0.660536 30 H s
105
-0.634262 12 C s
Vector 140 Occ=0.000000D+00 E= 3.800251D-01
MO Center= -3.7D-01, -1.7D+00, 3.8D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------123
0.929860 14 C s
263
0.913884 37 H s
259
0.843907 35 H s
277
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249
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222
0.785110 25 C s
53
-0.659983 6 C py
33
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15
-0.598909 2 C s
293
0.539001 52 H s
Vector 141 Occ=0.000000D+00 E= 3.879707D-01
MO Center= -2.9D-02, 1.2D+00, 2.6D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------69
1.133615 8 C s
81
1.002827 9 C pz
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-0.957622 19 O s
223
-0.948520 25 C px
24
0.932294 3 C s
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0.761706 10 C pz
43
-0.700117 5 C px
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0.669789 7 C px
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MO Center= 2.4D-01, -1.1D+00, 5.2D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------240
1.197428 27 N s
27
0.905234 3 C pz
90
0.870440 10 C pz
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-0.836598 6 C s
53
-0.720561 6 C py
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61
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78
0.616276 9 C s
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0.600251 3 C py
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MO Center= 5.1D-01, -3.0D-03, -5.3D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------61
0.953266 7 C px
267
0.925070 39 H s
69
0.834919 8 C s
132
-0.787890 15 C s
24
-0.748249 3 C s
89
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0.640321 6 C py
223
-0.568954 25 C px
168
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133
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MO Center= -2.0D+00, -3.2D+00, 2.2D-01, r^2= 1.1D+01
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1.623226 28 H s
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-1.224769 1 C s
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0.809837 1 C py
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0.682651 6 C s
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108
0.614197 7 C py
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90
249
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MO Center= -1.0D+00, -2.3D+00, 3.1D-01, r^2= 9.9D+00
----- ------------ ------------------- ------------ --------------15
1.290204 2 C s
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0.996496 3 C px
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0.902068 12 C s
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-0.782463 30 H s
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0.699612 4 C pz
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0.551449 3 C py
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0.535225 12 C py
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MO Center= 1.3D-01, -1.3D+00, -1.4D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------114
1.598649 13 C s
62
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90
0.966647 10 C pz
240
-0.910167 27 N s
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126
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0.735195 10 C s
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123
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MO Center= 2.6D-01, 1.5D+00, -7.7D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------60
1.979694 7 C s
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1.482574 10 C py
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-1.236388 9 C py
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1.175706 9 C s
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0.762214 13 C s
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0.656270 25 C py
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MO Center= -1.8D+00, -1.8D+00, -3.4D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------293
1.003380 52 H s
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0.906686 12 C s
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-0.822102 12 C px
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0.809133 13 C s
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0.698668 4 C px
107
0.688257 12 C py
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0.556920 1 C pz
Vector 149 Occ=0.000000D+00 E= 4.459759D-01
MO Center= -4.2D-01, -9.4D-01, 2.4D-02, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------51
1.827123 6 C s
24
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52
1.120664 6 C px
42
1.099032 5 C s
78
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0.862468 13 C s
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Vector 150 Occ=0.000000D+00 E= 4.545542D-01
MO Center= 7.6D-01, -2.0D+00, -4.3D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------114
1.706937 13 C s
123
-1.304407 14 C s
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-1.004296 14 C py
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-0.893414 13 C py
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0.871447 6 C pz
126
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259
243
0.839378 35 H s
0.707792 27 N pz
117
242
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0.700689 27 N py
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MO Center= -3.5D-01, -2.7D+00, 1.4D+00, r^2= 9.9D+00
----- ------------ ------------------- ------------ --------------18
1.022317 2 C pz
26
-0.986846 3 C py
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0.916998 28 H s
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-0.809071 5 C py
261
-0.726810 36 H s
7
0.719723 1 C px
42
0.685372 5 C s
114
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17
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0.644239 1 C py
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MO Center= -4.4D-01, 2.6D+00, 4.8D-01, r^2= 1.7D+01
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2.342616 10 C s
223
-1.594957 25 C px
168
-1.562885 19 O s
231
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96
1.098675 11 C s
225
-1.058952 25 C pz
232
1.018648 26 N px
222
1.001513 25 C s
81
-0.954910 9 C pz
62
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Vector 153 Occ=0.000000D+00 E= 4.872485D-01
MO Center= -1.2D+00, -1.5D+00, 2.5D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------108
1.168826 12 C pz
36
1.114724 4 C pz
51
-1.084594 6 C s
16
1.001440 2 C px
33
-0.995981 4 C s
15
0.903414 2 C s
87
-0.842713 10 C s
105
0.842910 12 C s
26
0.810649 3 C py
52
-0.777903 6 C px
Vector 154 Occ=0.000000D+00 E= 5.132056D-01
MO Center= -8.8D-02, -7.0D-01, 6.6D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------42
1.863649 5 C s
51
-1.692956 6 C s
26
-1.396433 3 C py
43
1.239243 5 C px
24
-1.041415 3 C s
25
0.985417 3 C px
52
-0.972063 6 C px
72
0.927718 8 C pz
69
0.920255 8 C s
60
0.757460 7 C s
-----------------------------------------------------------write
read
awrite
aread
wait
-------------------calls:
6064
14
0
84882
84882
data(b): 3.18e+09 7.34e+06 0.00e+00 4.45e+10
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 = 0.03128760 y =
0.07974976 z = -0.02887418

-----------------17837.180468279206
-650.329032102402
6.635108669895
-650.329032102402
6276.531686629215
-36.363037365245
6.635108669895
-36.363037365245
19061.954268770005

-------------------------------------Atom
----------1 C
6
2 C
6
3 C
6
4 C
6
5 C
6
6 C
6
7 C
6
8 C
6
9 C
6
10 C
6
11 C
6
12 C
6
13 C
6
14 C
6
15 C
6
16 O
8
17 O
8
18 O
8
19 O
8
20 O
8
21 O
8
22 O
8
23 O
8
24 O
8
25 C
6
26 N
7
27 N
7
28 H
1
29 H
1
30 H
1
31 H
1
32 H
1
33 H
1
34 H
1
35 H
1
36 H
1
37 H
1
38 H
1
39 H
1
40 H
1
41 H
1
42 H
1
43 H
1
44 H
1
45 H
1
46 H
1
47 H
1
48 H
1
49 H
1
Charge
-----6.44
5.80
6.02
5.95
5.46
5.93
5.84
5.91
5.49
6.11
6.53
5.92
5.25
6.53
5.97
8.76
8.75
8.61
8.62
8.71
8.78
8.74
8.76
8.79
5.24
7.89
7.83
0.87
0.82
0.84
0.61
0.81
0.80
0.80
0.59
0.62
0.90
0.68
0.54
0.75
0.79
0.71
0.77
0.86
0.51
0.76
0.55
0.78
0.77
Shell Charges
------------------------------------------------------2.00 0.61 2.08 0.59 1.17
2.00 0.65 1.93 0.61 0.61
2.00 0.64 2.03 0.67 0.69
2.00 0.67 1.90 0.65 0.74
2.00 0.68 1.90 0.48 0.39
2.00 0.65 2.01 0.64 0.63
2.00 0.65 1.99 0.64 0.57
2.00 0.68 1.90 0.69 0.64
2.00 0.77 1.86 0.40 0.46
2.00 0.64 2.06 0.68 0.73
2.00 0.65 2.12 0.74 1.02
2.00 0.67 1.99 0.60 0.66
2.00 0.74 1.93 0.24 0.34
2.00 0.65 2.12 0.73 1.03
2.00 0.66 2.00 0.64 0.67
2.00 0.88 2.86 1.09 1.93
2.00 0.88 2.85 1.09 1.93
2.00 0.90 2.88 1.04 1.78
2.00 0.90 2.84 1.08 1.79
2.00 0.90 2.85 1.09 1.87
2.00 0.89 2.87 1.04 1.98
2.00 0.89 2.90 1.03 1.92
2.00 0.89 2.88 1.04 1.96
2.00 0.88 2.87 1.06 1.97
2.00 0.75 1.91 0.25 0.34
2.00 0.74 2.54 0.93 1.69
2.00 0.74 2.55 0.90 1.63
0.53 0.34
0.55 0.28
0.55 0.29
0.50 0.11
0.53 0.28
0.53 0.27
0.53 0.27
0.48 0.11
0.51 0.11
0.55 0.35
0.53 0.16
0.51 0.03
0.54 0.22
0.54 0.24
0.53 0.17
0.54 0.23
0.56 0.30
0.44 0.07
0.54 0.22
0.49 0.06
0.53 0.25
0.52 0.25
50
51
52
53
H
H
H
H
1
1
1
1
0.81
0.70
0.90
0.82
0.54
0.52
0.55
0.54
0.28
0.18
0.35
0.28

-----------------------------------------------L
0
x y z
- - 0 0 0
total
-----0.000000
open
---0.000000
nuclear
------208.000000
1
1
1
1 0 0
0 1 0
0 0 1
1.637795
7.181205
-0.019562
0.000000
0.000000
0.000000
6.252367
12.300600
-4.019060
2
2
2
2
2
2
2
1
1
0
0
0
-148.399332
-3.348399
0.767689
-117.245498
10.333620
-120.524746
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
2046.146753
369.589529
-7.932991
8308.973415
82.056675
1406.549589
0
1
0
2
1
0
0
0
1
0
1
2
6064 records with
0 large values

-----------------------
wavefunction
RHF

atom
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
O
O
O
O
O
O
x
-3.224579
-1.277875
0.606373
-4.522512
-1.025390
-0.302851
0.399202
1.122082
-0.010949
-0.353038
1.320268
-5.880173
4.208644
5.132884
0.744512
0.759706
-2.622115
0.406740
-2.123404
5.501655
-7.701719
coordinates
y
z
-7.075528 1.896623
-6.379562 3.814996
-4.517291 2.492809
-5.055495 0.555657
-2.373978 1.442354
1.844844 -0.403819
3.956451 1.435237
2.182809 -2.886392
6.730243 -2.453276
6.551963 0.356284
12.880671 3.193191
-5.901372 -1.853987
-5.559559 -0.346870
-7.481323 -2.207973
0.225370 -5.022423
-0.469457 0.482715
-3.057589 -0.522997
4.872275 -3.844296
11.322046 0.645631
-3.682706 0.232255
-3.985612 -2.648567
x
-0.008458
-0.006198
0.006999
0.012246
-0.021741
-0.016463
-0.003130
0.026955
0.001851
-0.004619
0.001695
0.008315
0.001197
-0.008195
-0.021593
0.021366
-0.002343
-0.001011
-0.004931
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-0.016797
gradient
y
-0.003570
0.005968
-0.003402
0.013148
0.000699
0.006491
-0.009340
-0.009611
0.003904
0.004016
0.000222
-0.001018
-0.009312
-0.000520
-0.016630
-0.010449
-0.004756
-0.006636
0.003108
-0.002265
-0.006869
z
0.001559
0.001147
0.003410
0.018027
0.007049
0.008843
0.006122
0.006048
0.001797
-0.004815
0.000849
-0.010671
0.001339
0.001960
-0.014931
-0.006017
-0.016444
0.001692
-0.000382
-0.000224
-0.009103
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
O
O
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
3.181722
0.063938
3.097111
-0.097983
1.015970
1.899126
-4.027685
-6.900420
-4.525724
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5.202261
3.921125
7.012682
0.757351
1.771887
-1.840265
-0.250017
3.441023
-0.923007
0.593273
3.116463
-2.323812
-2.095298
3.707681
-0.579980
2.666600
1.753795
0.135467
3.058540
-2.372902
-5.830182
1.951910
-1.023013
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4.011160
10.920456
8.587189
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-6.250869
-2.377131
-9.340435
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8.513699
-1.382189
-0.931145
1.100725
2.389736
1.779658
-1.507341
2.213037
3.693683
8.091096
14.459371
13.546689
12.161516
6.822137
-3.777707
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-4.767715
4.575459
1.767447
1.716052
1.585380
0.553212
1.933497
-1.494245
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5.589519
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2.973952
1.879029
3.209106
2.358909
1.968577
4.720965
3.982506
0.631115
1.569688
3.774893
0.031508
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0.002053
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0.001178
0.000203
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-0.002822
-0.000952
---------------------------------------| Time | 1-e(secs) | 2-e(secs) |

---------------------------------------| CPU |
0.37 |
81.70 |
---------------------------------------| WALL |
0.37 |
81.58 |
---------------------------------------Step
Energy
Delta E Gmax
Grms
Xrms
Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- -------@
5 -1402.80324458 -1.8D-02 0.04894 0.00539 0.17504 0.67150 8271.3
Z-matrix (autoz)
1
2
3
4
5
Type
Name
I
J
K
L
M
Value
Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ---------Stretch
1
2
1.49245
0.00255
Stretch
1
4
1.45532
0.00292
Stretch
1
28
1.06999 -0.00025
Stretch
2
3
1.56681 -0.00095
Stretch
2
23
1.45743
0.00662
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
2
3
3
3
4
4
4
5
5
5
6
6
6
6
7
7
7
8
8
8
9
9
9
10
10
11
11
11
11
12
12
12
13
13
13
14
14
14
15
15
15
19
21
22
23
24
25
26
27
1
1
1
1
1
1
2
2
2
2
2
37
5
27
53
12
17
52
16
17
44
7
8
16
43
10
24
46
15
18
42
10
18
38
26
51
25
48
49
50
21
29
30
14
20
27
32
33
34
22
40
41
25
31
39
36
45
26
47
35
2
2
2
4
4
4
1
1
3
3
3
3
23
37
12
17
52
4
28
5
27
53
1.10435
1.53004
1.44406
1.08337
1.53051
1.56681
1.10635
1.47171
1.38796
1.08984
1.52765
1.52526
1.42691
1.08110
1.53978
1.43875
1.08119
1.54614
1.55748
1.07229
1.50070
1.24794
1.07496
1.45182
1.08815
1.50009
1.08189
1.08209
1.07955
1.46071
1.07935
1.07824
1.49778
1.24439
1.32674
1.08188
1.08195
1.07939
1.45532
1.07865
1.07888
1.23077
0.96869
0.91864
0.96243
1.00662
1.36996
0.99972
1.00919
106.90133
108.64188
120.25981
114.39056
111.73720
120.50523
118.43528
119.22077
105.62434
106.96683
113.72636
0.00114
0.00731
0.00499
0.00020
0.00667
-0.00383
0.00067
0.00823
0.00434
0.00039
0.00124
0.00565
0.01387
-0.00016
0.00411
0.00757
0.00025
0.00325
-0.00281
0.00066
-0.00011
0.00345
-0.00021
0.00648
-0.00039
0.00064
0.00018
0.00022
-0.00023
0.00867
0.00071
0.00057
-0.00569
-0.00443
-0.01011
-0.00051
-0.00063
0.00020
0.00419
0.00092
0.00141
0.00501
0.01764
-0.04894
0.01104
0.03898
0.00661
0.00415
0.00459
-0.00052
0.00080
0.00101
0.00058
0.00378
-0.00024
-0.00023
0.00051
-0.00187
-0.00086
0.00039
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
2
3
3
3
3
3
3
3
4
4
4
4
4
5
5
5
6
6
6
6
6
6
7
7
7
7
7
7
7
8
8
8
8
8
8
9
9
10
10
10
10
10
10
11
11
12
12
12
13
13
13
13
14
14
15
15
15
16
16
16
23
2
2
5
5
5
27
27
1
12
12
12
17
3
3
16
7
7
7
8
8
8
6
6
6
10
10
10
24
6
6
15
15
15
18
10
10
7
7
9
9
26
26
25
25
4
4
21
14
14
14
27
13
13
8
8
22
5
5
6
36
23
37
16
17
44
13
35
28
21
29
30
5
27
53
6
10
24
46
15
18
42
8
16
43
9
26
51
45
16
43
22
40
41
9
26
51
24
46
18
38
25
47
19
26
17
52
31
32
33
34
35
20
27
18
42
39
17
44
43
111.91393
109.53289
105.47875
105.70914
114.99847
109.56842
127.83696
109.55993
119.69609
110.28006
109.62094
110.11604
107.07508
113.24023
106.71248
116.63223
110.69372
109.50422
110.02709
119.15932
105.50440
111.97135
110.04152
108.81497
110.79026
113.09453
111.50541
108.75861
107.85754
100.89468
111.69657
97.00066
114.65134
112.33209
124.82013
109.69454
104.04244
106.49267
108.22544
123.79350
120.04855
118.45650
115.12633
123.78746
115.73775
101.25166
106.81200
107.24422
110.84519
110.48122
108.39689
122.59791
121.62088
115.77484
110.05027
107.52948
108.41158
108.09990
107.57108
114.16765
-0.00124
-0.00126
-0.00050
-0.00038
0.00048
-0.00103
0.00396
-0.00276
-0.00010
-0.00608
0.00013
0.00240
-0.00347
0.00251
0.00002
-0.00827
-0.00052
-0.00014
-0.00057
0.00342
-0.00167
-0.00008
-0.00015
0.00064
-0.00105
-0.00108
0.00136
-0.00095
-0.00781
-0.00072
0.00032
-0.03910
0.00955
0.01056
0.00306
-0.00012
0.00056
-0.00010
-0.00003
0.00003
0.00071
-0.00430
-0.00073
0.00075
-0.00487
-0.00530
-0.00071
-0.00558
-0.00007
0.00010
-0.00101
-0.00119
0.00167
-0.00017
-0.00049
-0.00264
-0.01318
-0.00038
0.00013
0.00101
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
17
17
18
18
19
20
21
21
22
22
23
24
25
25
25
25
26
27
29
32
32
33
40
48
48
49
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
4
4
4
4
4
5
5
5
5
5
5
4
5
8
9
25
13
12
12
15
15
2
7
11
11
11
26
10
3
12
14
14
14
15
11
11
11
2
2
2
2
4
4
4
4
1
1
1
3
3
3
3
3
2
2
2
5
5
27
27
1
1
12
17
17
3
3
3
3
16
16
52
44
42
38
26
27
29
30
40
41
37
46
48
49
50
47
51
53
30
33
34
34
41
49
50
50
3
3
3
23
12
12
12
17
4
4
4
5
5
5
27
27
1
1
23
16
17
13
13
2
2
21
5
5
2
2
27
27
6
6
5
27
53
36
21
29
30
5
12
17
52
16
17
44
13
35
4
28
36
6
4
14
20
23
37
31
16
44
23
37
13
35
7
8
99.54034
110.52789
101.12258
116.02892
120.47123
122.54870
108.00242
110.38915
117.30487
110.12060
105.72567
111.84309
109.14277
108.94484
112.59083
126.29617
109.43934
110.59890
108.38082
109.58812
108.90343
108.57151
105.51817
108.59521
108.86139
108.62917
54.73233
-66.17808
171.41757
151.06317
163.34070
44.55575
-74.59377
-50.06632
163.08902
48.79502
-67.43634
173.09504
-67.74615
57.44947
-151.21322
29.60839
-52.01608
146.47025
34.62460
-174.59678
62.91935
174.90654
-7.76643
-170.13437
67.99695
26.03587
-179.26075
-61.77519
172.26649
-74.36467
92.84421
-86.33417
110.23194
-134.02911
0.00108
0.00111
0.00119
-0.00074
0.00412
-0.00151
0.00251
0.00263
0.01738
0.01159
0.00021
0.00137
-0.00047
-0.00027
0.00024
0.00502
0.00019
-0.00015
-0.00153
0.00112
-0.00012
-0.00006
-0.00902
0.00109
-0.00022
-0.00033
-0.00026
-0.00176
-0.00121
-0.00160
-0.00182
-0.00128
-0.00096
-0.00109
-0.00194
0.00187
-0.00266
-0.00100
-0.00145
-0.00045
0.00078
0.00030
-0.00027
-0.00084
-0.00072
0.00279
0.00034
-0.00004
-0.00046
0.00108
-0.00069
0.00004
-0.00011
0.00044
-0.00027
-0.00086
0.00223
0.00175
-0.00017
-0.00044
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
5
5
5
6
6
6
6
6
6
6
6
6
6
7
7
7
7
7
7
7
8
8
8
8
8
8
9
9
9
9
9
9
10
10
10
10
10
11
12
13
14
15
15
16
16
16
16
16
16
17
17
17
17
17
17
18
18
18
18
18
16
17
17
7
7
7
7
8
8
8
8
16
16
6
6
6
10
10
10
10
6
6
6
15
18
18
10
10
10
10
18
18
7
7
7
26
26
25
4
27
13
8
8
5
5
6
6
6
6
4
4
4
4
5
5
8
8
8
8
9
6
4
4
10
10
10
24
15
15
15
18
5
5
8
8
8
9
9
26
26
7
7
7
22
9
9
7
7
26
26
8
8
6
6
24
25
25
26
1
3
27
6
6
3
3
7
7
8
8
1
12
12
12
3
3
6
15
15
15
10
43
12
52
9
26
51
45
22
40
41
9
17
44
15
18
42
18
38
25
47
10
24
46
39
10
38
24
46
25
47
15
42
16
43
45
11
19
47
28
53
35
16
43
27
53
24
46
18
42
28
21
29
30
27
53
43
22
40
41
26
-14.09427
-172.24742
78.33370
-36.19801
-160.37836
78.85144
-40.87777
-106.46969
17.92351
138.37165
33.99644
61.77691
-57.59487
178.83109
-56.96049
52.17425
11.90423
-172.39320
-151.93479
24.31910
61.65419
-55.45859
-178.77272
48.33416
-11.66543
172.47403
82.75271
-156.84850
81.99106
-101.75505
163.75149
-82.76287
171.33841
-62.36217
-160.60295
175.16974
-5.49115
-0.62133
-35.48731
-26.87450
-6.01243
64.00815
-57.67980
-70.16966
51.74912
54.22563
-69.08849
-171.78343
-62.64869
-149.78131
-76.34017
164.87488
45.72536
48.98916
170.90793
66.52862
131.55953
-104.04728
16.40086
137.06864
-0.00002
-0.00045
0.00132
-0.00028
-0.00036
-0.00082
0.00107
-0.00202
-0.00188
0.00142
-0.00041
0.00265
0.00147
-0.00041
-0.00007
0.00040
-0.00091
-0.00095
0.00025
0.00034
0.00006
0.00057
-0.00067
-0.00442
-0.00011
-0.00013
-0.00080
0.00075
0.00076
0.00085
0.00238
-0.00020
-0.00053
0.00048
0.00183
0.00020
0.00037
0.00039
-0.00125
0.00061
0.00049
-0.00073
-0.00164
-0.00187
-0.00049
-0.00002
-0.00126
-0.00039
0.00008
0.00256
-0.00038
0.00016
0.00048
-0.00233
-0.00094
-0.00130
-0.00193
-0.00180
0.00151
-0.00002
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
18
19
19
19
19
20
20
20
20
21
22
23
23
23
24
24
24
25
26
26
26
26
26
27
27
27
27
27
28
28
29
29
30
30
35
36
37
38
39
39
40
41
42
43
44
45
46
47

ao basis
functions
atoms
closed shells
= "ao basis"
= 295
=
53
= 104
9
25
25
25
25
13
13
13
13
12
15
2
2
2
7
7
7
26
10
10
25
25
25
3
3
13
13
13
1
1
12
12
12
12
27
23
2
9
22
22
15
15
8
6
5
24
7
26
10
11
11
11
26
14
14
14
27
4
8
1
3
3
6
10
10
10
7
9
11
11
11
2
5
14
14
14
2
4
4
21
4
21
3
2
3
10
15
15
8
8
6
7
3
7
10
10
51
48
49
50
47
32
33
34
35
52
42
28
27
53
43
26
51
51
46
38
48
49
50
37
44
32
33
34
37
52
52
31
52
31
53
37
53
51
40
41
42
42
43
46
53
46
51
51
-105.93700
-58.80198
59.62410
-179.80387
178.71778
121.72186
-116.59878
2.25123
171.31460
27.34844
22.25223
28.35196
51.35607
-71.04827
-179.47495
-41.42764
-162.19783
-31.56362
78.97115
-47.22878
120.51265
-121.06127
-0.48924
164.72491
174.18477
-60.92408
60.75528
179.60529
-93.51672
93.98734
-91.43651
145.80430
149.41397
-95.86831
153.94711
-78.58405
42.32057
69.76558
-74.09898
165.25106
146.64542
-92.90644
175.66336
57.21093
-63.89645
81.35722
-41.79904
144.69027
0.00044
-0.00056
0.00033
-0.00012
0.00057
-0.00057
0.00087
0.00025
0.00008
-0.00132
-0.00177
0.00051
-0.00177
-0.00122
0.00100
-0.00087
-0.00133
0.00005
0.00067
-0.00005
-0.00036
0.00053
0.00009
-0.00236
-0.00133
-0.00107
0.00037
-0.00025
-0.00126
-0.00197
-0.00078
-0.00183
-0.00045
-0.00068
0.00013
0.00033
-0.00181
0.00041
0.00266
-0.00742
-0.00164
0.00167
-0.00083
-0.00024
0.00006
0.00117
0.00021
0.00014
1 eval= 2.3D-02 step= 8.7D-01 new= 3.0D-01

99 eval= 8.1D-02 step= 6.7D-01 new= 3.0D-01
NWChem SCF Module
-----------------
open shells
charge
wavefunction
input vectors
output vectors
use symmetry
symmetry adapt
=
=
=
=
=
=
=
0
0.00
RHF
./NoName.movecs
./NoName.movecs
F
F

-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C
6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
H
6-31G
2
2 2s
8273.0s
8273.2s

:
1.000E-04
30
1.000E-07
---------------------------------------------Integral file
= ./NoName.aoints.0
= 65536
=
0
=
16
64

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1402.7909533607 5.00D-01 5.35D-02 2281.5
2
-1402.8156062677 3.84D-02 3.92D-03 2294.1
3
-1402.8158308849 6.06D-04 9.62D-05 2314.2
4
-1402.8158309574 7.22D-06 1.25D-06 2338.0
Final RHF results
------------------
Total SCF
One-electron
Two-electron
Nuclear repulsion
energy
energy
energy
energy
= -1402.815830957354
= -7559.854577313610
= 3323.334714267085
= 2833.704032089171
Time for solution =

Final eigenvalues
----------------1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
1
-20.7671
-20.6328
-20.6167
-20.5974
-20.5758
-20.5393
-20.5162
-20.5055
-20.5031
-15.6707
-15.5561
-11.5054
-11.4391
-11.3924
-11.3899
-11.3780
-11.3657
-11.3474
-11.3426
-11.3176
-11.2922
-11.2510
-11.2504
-11.2474
-11.2313
-11.2112
-11.0804
-1.6059
-1.4720
-1.4642
-1.4362
-1.3743
-1.3641
-1.3451
-1.3255
-1.3199
-1.3124
-1.2229
-1.1696
-1.1611
-1.0745
-1.0464
-1.0238
-1.0120
-0.9864
-0.9689
-0.9411
132.8s
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
-0.8967
-0.8843
-0.8600
-0.8493
-0.8438
-0.8081
-0.8004
-0.7852
-0.7752
-0.7700
-0.7438
-0.7350
-0.7324
-0.7204
-0.7015
-0.6908
-0.6847
-0.6737
-0.6662
-0.6511
-0.6483
-0.6449
-0.6381
-0.6331
-0.6295
-0.6196
-0.6151
-0.6090
-0.6031
-0.5922
-0.5907
-0.5777
-0.5707
-0.5639
-0.5559
-0.5529
-0.5505
-0.5402
-0.5356
-0.5272
-0.5160
-0.5101
-0.4970
-0.4917
-0.4803
-0.4735
-0.4707
-0.4685
-0.4618
-0.4413
-0.4247
-0.4154
-0.4017
-0.3990
-0.3891
-0.3590
-0.1730
-0.0175
0.1164
0.1423
108
109
110
111
112
113
114
0.1603
0.1766
0.1930
0.2001
0.2113
0.2200
0.2237
-------------------------------------
Vector
Bfn.
----168
218
209
Vector
Bfn.
----141
137
168
Vector
Bfn.
----213
209
Vector
Bfn.
----177
110
Vector
Bfn.
----195
190
Vector
Bfn.
----150
141
145
137
Vector
29 Occ=2.000000D+00 E=-1.471975D+00
MO Center= -2.5D-01, 4.7D+00, 5.6D-01, r^2= 4.8D+00
------------ ------------------- ------------ --------------0.349502 19 O s
164
0.318736 19 O s
0.227023 25 C s
213
0.175501 24 O s
0.158610 24 O s
30 Occ=2.000000D+00 E=-1.464212D+00
MO Center= 4.0D-01, 1.9D+00, 5.0D-01, r^2= 6.8D+00
------------ ------------------- ------------ --------------0.301807 16 O s
213
0.283211 24 O s
0.250778 16 O s
209
0.249302 24 O s
-0.200713 19 O s
164
-0.182071 19 O s
31 Occ=2.000000D+00 E=-1.436172D+00
MO Center= 6.9D-01, 8.3D-01, 5.4D-01, r^2= 3.7D+00
------------ ------------------- ------------ ---------------0.350400 24 O s
141
0.334231 16 O s
-0.309054 24 O s
137
0.272884 16 O s
32 Occ=2.000000D+00 E=-1.374325D+00
MO Center= 2.4D+00, -2.3D+00, 2.1D-02, r^2= 1.3D+00
------------ ------------------- ------------ --------------0.409862 20 O s
173
0.367428 20 O s
0.259929 13 C s
172
-0.171429 20 O s
33 Occ=2.000000D+00 E=-1.364081D+00
MO Center= 1.3D+00, -6.0D-01, -2.3D+00, r^2= 1.5D+00
------------ ------------------- ------------ --------------0.481899 22 O s
191
0.418770 22 O s
-0.194883 22 O s
128
0.156094 15 C s
34 Occ=2.000000D+00 E=-1.345061D+00
MO Center= -1.3D+00, -1.5D+00, -2.1D-01, r^2= 3.4D+00
------------ ------------------- ------------ --------------0.422921 17 O s
146
0.349279 17 O s
-0.199772 16 O s
186
0.167206 21 O s
-0.165249 17 O s
182
0.154298 21 O s
-0.151687 16 O s
35 Occ=2.000000D+00 E=-1.325533D+00
MO Center= 1.4D-01, 4.5D+00, 6.0D-01, r^2= 2.1D+00
----- ------------ --------------231

0.415620 26 N s
168
-0.226410 19 O s
83
0.181518 10 C s
Vector
Bfn.
----186
181
Vector
Bfn.
----204
199
Vector
Bfn.
----240
177
111
Vector
Bfn.
----83
56
213
60
141
Vector
Bfn.
----65
69
Vector
Bfn.
----96
91
----- ------------ --------------227

0.327185 26 N s
164
-0.203834 19 O s
226
-0.162088 26 N s
36 Occ=2.000000D+00 E=-1.319873D+00
MO Center= -3.3D+00, -2.0D+00, -9.6D-01, r^2= 3.4D+00
------------ ------------------- ------------ --------------0.458017 21 O s
182
0.407109 21 O s
-0.188787 21 O s
150
-0.169497 17 O s
37 Occ=2.000000D+00 E=-1.312426D+00
MO Center= -7.5D-02, -4.2D+00, 2.1D+00, r^2= 2.3D+00
------------ ------------------- ------------ --------------0.476812 23 O s
200
0.422202 23 O s
-0.195917 23 O s
38 Occ=2.000000D+00 E=-1.222894D+00
MO Center= 1.2D+00, -2.9D+00, 3.4D-01, r^2= 2.0D+00
------------ ------------------- ------------ --------------0.421353 27 N s
236
0.346416 27 N s
-0.220649 20 O s
173
-0.197002 20 O s
-0.173422 13 C px
235
-0.170398 27 N s
39 Occ=2.000000D+00 E=-1.169579D+00
MO Center= 1.7D-01, 2.5D+00, 1.0D-01, r^2= 5.0D+00
------------ ------------------- ------------ --------------0.183815 10 C s
87
0.180431 10 C s
0.171381 7 C s
231
-0.162659 26 N s
-0.160362 24 O s
47
0.156450 6 C s
0.154141 7 C s
51
0.152057 6 C s
-0.150451 16 O s
40 Occ=2.000000D+00 E=-1.161087D+00
MO Center= 2.8D-01, 2.3D+00, -9.6D-01, r^2= 5.3D+00
------------ ------------------- ------------ --------------0.241287 8 C s
74
-0.224913 9 C s
0.205710 8 C s
157
-0.181959 18 O py
41 Occ=2.000000D+00 E=-1.074458D+00
MO Center= 4.4D-01, 5.4D+00, 1.1D+00, r^2= 7.3D+00
------------ ------------------- ------------ --------------0.314042 11 C s
92
0.308386 11 C s
-0.162183 11 C s
Vector
42 Occ=2.000000D+00 E=-1.046391D+00
MO Center= 5.5D-01, -1.9D+00, 5.7D-01, r^2= 8.7D+00
----- ------------ ------------------- ------------ --------------20
0.220280 3 C s
24
0.215123 3 C s
Vector
43 Occ=2.000000D+00 E=-1.023758D+00
MO Center= 1.8D-01, 1.9D+00, -4.6D-01, r^2= 9.2D+00
----- ------------ --------------60

0.231590 7 C s
56
0.162892 7 C s
128
-0.154422 15 C s
Vector
Bfn.
----29
101
Vector
Bfn.
----123
51
Vector
Bfn.
----123
51
Vector
Bfn.
----132
60
195
Vector
Bfn.
----15
101
42
Vector
Bfn.
----228
282
168
Vector
Bfn.
----51
69
76
Vector
----- ------------ --------------132

-0.169605 15 C s
74
-0.160175 9 C s
87
-0.150633 10 C s
44 Occ=2.000000D+00 E=-1.011957D+00
MO Center= -1.7D+00, -1.8D+00, 9.4D-02, r^2= 8.3D+00
------------ ------------------- ------------ --------------0.243935 4 C s
33
0.220320 4 C s
0.166625 12 C s
2
0.155753 1 C s
45 Occ=2.000000D+00 E=-9.864116D-01
MO Center= 9.2D-01, -1.1D+00, -5.4D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.244377 14 C s
119
0.235030 14 C s
-0.185242 6 C s
46 Occ=2.000000D+00 E=-9.689082D-01
MO Center= 6.1D-01, -1.0D+00, -2.4D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.218916 14 C s
119
0.205445 14 C s
0.183940 6 C s
47 Occ=2.000000D+00 E=-9.410574D-01
MO Center= 4.1D-01, 1.1D+00, -1.6D+00, r^2= 5.2D+00
------------ ------------------- ------------ --------------0.298189 15 C s
128
0.265397 15 C s
0.185059 7 C s
157
0.175522 18 O py
-0.160121 22 O s
77
-0.159098 9 C pz
48 Occ=2.000000D+00 E=-8.966777D-01
MO Center= -1.1D+00, -1.1D+00, 5.4D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.212209 2 C s
105
-0.202900 12 C s
-0.188680 12 C s
11
0.161542 2 C s
-0.154736 5 C s
49 Occ=2.000000D+00 E=-8.842668D-01
MO Center= 8.8D-02, 3.0D+00, 4.1D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.236171 26 N px
229
-0.192510 26 N py
0.161733 47 H s
84
0.159429 10 C px
0.151517 19 O s
50 Occ=2.000000D+00 E=-8.600204D-01
MO Center= 2.7D-01, 1.9D+00, -5.7D-01, r^2= 5.9D+00
------------ ------------------- ------------ --------------0.229778 6 C s
60
-0.212189 7 C s
-0.211447 8 C s
66
-0.179551 8 C px
-0.159774 9 C py
48
-0.151197 6 C px
51 Occ=2.000000D+00 E=-8.492648D-01
MO Center= -2.5D-02, 3.9D-01, -8.5D-02, r^2= 1.4D+01

----- ------------ --------------158
0.230888 18 O pz
76
-0.159624 9 C py
Vector
Bfn.
----76
42
Vector
Bfn.
----33
15
29
184
Vector
Bfn.
----157
86
69
76

----- ------------ --------------24
-0.163062 3 C s
52 Occ=2.000000D+00 E=-8.437766D-01
MO Center= -2.8D-03, 9.9D-01, -4.8D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.267198 9 C py
158
-0.224084 18 O pz
0.159486 5 C s
53 Occ=2.000000D+00 E=-8.081413D-01
MO Center= -1.8D+00, -2.6D+00, 2.5D-01, r^2= 7.5D+00
------------ ------------------- ------------ --------------0.247867 4 C s
105
-0.229161 12 C s
-0.198815 2 C s
101
-0.181976 12 C s
0.172041 4 C s
11
-0.165942 2 C s
0.161599 21 O py
54 Occ=2.000000D+00 E=-8.003523D-01
MO Center= 2.3D-01, 2.3D+00, -6.0D-01, r^2= 7.5D+00
------------ ------------------- ------------ --------------0.282670 18 O py
77
-0.217532 9 C pz
0.199797 10 C pz
161
0.194923 18 O py
0.185516 8 C s
228
-0.170629 26 N px
-0.151049 9 C py
Vector
55 Occ=2.000000D+00 E=-7.852385D-01
MO Center= 4.9D-01, -8.0D-01, 2.2D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------237
0.213295 27 N px
Vector
56 Occ=2.000000D+00 E=-7.752323D-01
MO Center= 6.2D-01, -2.7D-01, 6.8D-02, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------237
0.201425 27 N px
211
0.166555 24 O py
Vector
Bfn.
----228
230
210
Vector
Bfn.
----220
96
218
Vector
57 Occ=2.000000D+00 E=-7.700437D-01
MO Center= 3.8D-01, 3.2D+00, 4.1D-01, r^2= 5.6D+00
------------ ------------------- ------------ ---------------0.205445 26 N px
84
0.197418 10 C px
-0.190697 26 N pz
57
0.166172 7 C px
-0.156279 24 O px
232
-0.155702 26 N px
58 Occ=2.000000D+00 E=-7.438042D-01
MO Center= -4.2D-02, 3.7D+00, 4.5D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.203637 25 C py
222
0.185571 25 C s
-0.154953 11 C s
168
-0.153654 19 O s
0.151464 25 C s
59 Occ=2.000000D+00 E=-7.349775D-01
MO Center= -3.4D-01, -4.5D-01, 3.6D-01, r^2= 1.2D+01

----- ------------ --------------59
0.163946 7 C pz
Vector
Bfn.
----48
59
Vector
Bfn.
----156
211
Vector
Bfn.
----139
143
Vector
Bfn.
----156
194
Vector
Bfn.
----156
160

----- ------------ ---------------
60 Occ=2.000000D+00 E=-7.324229D-01
MO Center= 6.4D-02, 9.2D-01, -4.3D-02, r^2= 8.0D+00
------------ ------------------- ------------ --------------0.197192 6 C px
156
-0.194314 18 O px
-0.174006 7 C pz
158
-0.171801 18 O pz
61 Occ=2.000000D+00 E=-7.203635D-01
MO Center= 1.7D-01, 2.7D+00, 1.5D-01, r^2= 9.9D+00
------------ ------------------- ------------ ---------------0.159830 18 O px
59
0.155568 7 C pz
-0.153970 24 O py
62 Occ=2.000000D+00 E=-7.015262D-01
MO Center= -5.2D-02, -4.2D-01, 1.8D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.229712 16 O py
49
-0.192592 6 C py
0.160640 16 O py
63 Occ=2.000000D+00 E=-6.908296D-01
MO Center= 4.1D-01, 1.5D+00, -1.0D+00, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.241188 18 O px
160
0.180075 18 O px
0.169324 22 O pz
129
-0.159418 15 C px
64 Occ=2.000000D+00 E=-6.847445D-01
MO Center= 3.2D-01, 3.3D+00, -3.5D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.199637 18 O px
221
0.170542 25 C pz
0.153800 18 O px
230
0.153925 26 N pz
Vector
65 Occ=2.000000D+00 E=-6.737285D-01
MO Center= 8.3D-01, -3.2D-01, -2.0D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------194
0.159542 22 O pz
Vector
66 Occ=2.000000D+00 E=-6.662417D-01
MO Center= 4.6D-01, 9.5D-01, -2.9D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------68
0.170157 8 C pz
95
-0.163733 11 C pz
Vector
67 Occ=2.000000D+00 E=-6.510842D-01
MO Center= -1.1D+00, -5.8D-01, 9.2D-02, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------140
0.163091 16 O pz
Vector
68 Occ=2.000000D+00 E=-6.482501D-01
MO Center= 8.9D-01, -4.2D-01, 1.5D-01, r^2= 1.7D+01
----- ------------ --------------175

-0.194026 20 O py
177
-0.169488 20 O s
Vector
Bfn.
----165
168
221
----- ------------ --------------111

0.190936 13 C px
69 Occ=2.000000D+00 E=-6.448671D-01
MO Center= 9.4D-02, 2.6D+00, 2.3D-01, r^2= 1.9D+01
------------ ------------------- ------------ --------------0.243245 19 O px
219
-0.203316 25 C px
-0.170926 19 O s
94
0.162089 11 C py
-0.152655 25 C pz
Vector
70 Occ=2.000000D+00 E=-6.381109D-01
MO Center= 2.7D-01, -4.5D-01, 7.1D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------201
0.189922 23 O px
23
0.156632 3 C pz
Vector
71 Occ=2.000000D+00 E=-6.330668D-01
MO Center= 1.3D-01, -4.9D-02, 8.3D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------201
0.156438 23 O px
Vector
Bfn.
----184
158
Vector
Bfn.
----184
130
Vector
Bfn.
----93
288
165
72 Occ=2.000000D+00 E=-6.294808D-01
MO Center= -7.0D-01, 6.8D-01, -8.3D-01, r^2= 1.8D+01
------------ ------------------- ------------ --------------0.223634 21 O py
192
-0.168903 22 O px
-0.164823 18 O pz
73 Occ=2.000000D+00 E=-6.195790D-01
MO Center= -6.4D-01, -4.8D-01, -1.1D+00, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.235976 21 O py
192
0.209178 22 O px
0.163818 15 C py
131
-0.159581 15 C pz
74 Occ=2.000000D+00 E=-6.150503D-01
MO Center= 1.8D-01, 4.6D+00, 1.1D+00, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.255567 11 C px
94
-0.213189 11 C py
0.204375 50 H s
289
0.162569 50 H s
0.150666 19 O px
Vector
75 Occ=2.000000D+00 E=-6.089755D-01
MO Center= 6.8D-01, -5.9D-01, -2.8D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------192
0.170356 22 O px
130
0.168893 15 C py
Vector
76 Occ=2.000000D+00 E=-6.030537D-01
MO Center= 4.9D-01, -8.3D-02, -1.2D-02, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------211
0.182741 24 O py
210
0.171482 24 O px
Vector
77 Occ=2.000000D+00 E=-5.922365D-01
MO Center= 9.5D-01, -1.6D+00, -2.6D-01, r^2= 1.3D+01

----- ------------ --------------122
0.182642 14 C pz
Vector
Bfn.
----131
230

----- ------------ ---------------
78 Occ=2.000000D+00 E=-5.907412D-01
MO Center= 5.9D-01, 7.6D-01, -6.9D-01, r^2= 1.8D+01
------------ ------------------- ------------ --------------0.144941 15 C pz
129
0.142450 15 C px
0.139796 26 N pz
192
-0.134616 22 O px
Vector
79 Occ=2.000000D+00 E=-5.777350D-01
MO Center= -9.0D-03, -2.7D-03, 4.3D-02, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------140
-0.159029 16 O pz
66
0.154227 8 C px
Vector
Bfn.
----167
212
Vector
Bfn.
----14
203
80 Occ=2.000000D+00 E=-5.707498D-01
MO Center= 2.7D-01, 2.7D+00, 4.3D-01, r^2= 2.0D+01
------------ ------------------- ------------ --------------0.184335 19 O pz
158
-0.170261 18 O pz
0.160515 24 O pz
95
-0.157019 11 C pz
81 Occ=2.000000D+00 E=-5.638830D-01
MO Center= -2.9D-02, -1.9D+00, 6.4D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.197833 2 C pz
138
-0.184787 16 O px
0.168257 23 O pz
Vector
82 Occ=2.000000D+00 E=-5.559113D-01
MO Center= -4.9D-01, -1.3D+00, -3.6D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------149
-0.173430 17 O pz
104
0.160821 12 C pz
Vector
Bfn.
----103
48
83 Occ=2.000000D+00 E=-5.528695D-01
MO Center= -1.2D+00, -1.2D+00, -2.7D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.210452 12 C py
183
0.191270 21 O px
0.180448 6 C px
138
-0.167365 16 O px
Vector
84 Occ=2.000000D+00 E=-5.504711D-01
MO Center= -5.4D-01, -1.7D+00, 3.2D-02, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------138
0.220991 16 O px
142
0.188336 16 O px
Vector
Bfn.
----212
175
112
Vector
85 Occ=2.000000D+00 E=-5.401693D-01
MO Center= 1.6D+00, -1.7D+00, 6.4D-02, r^2= 9.8D+00
------------ ------------------- ------------ --------------0.233310 24 O pz
174
0.224478 20 O px
0.195744 20 O py
216
0.190521 24 O pz
-0.184587 13 C py
121
0.158368 14 C py
86 Occ=2.000000D+00 E=-5.355687D-01
MO Center= 1.1D+00, -1.3D-01, 1.3D-01, r^2= 1.4D+01

----- ------------ --------------212
0.380903 24 O pz
120
-0.173420 14 C px
Vector
Bfn.
----120
23

----- ------------ --------------216
0.312927 24 O pz
87 Occ=2.000000D+00 E=-5.272396D-01
MO Center= 8.8D-01, -2.1D+00, -4.6D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.206267 14 C px
194
0.179214 22 O pz
0.162270 3 C pz
Vector
88 Occ=2.000000D+00 E=-5.159907D-01
MO Center= 5.1D-01, -1.3D+00, -1.1D+00, r^2= 8.4D+00
----- ------------ ------------------- ------------ --------------194
0.234768 22 O pz
198
0.183527 22 O pz
Vector
Bfn.
----103
138
Vector
Bfn.
----202
176
175
Vector
Bfn.
----166
231
96
224
Vector
Bfn.
----192
193
196
149
69
Vector
Bfn.
----140
144
68
60
89 Occ=2.000000D+00 E=-5.100872D-01
MO Center= -1.4D+00, -2.5D+00, 2.3D-01, r^2= 8.5D+00
------------ ------------------- ------------ --------------0.210951 12 C py
202
0.180940 23 O py
0.169106 16 O px
24
-0.153127 3 C s
90 Occ=2.000000D+00 E=-4.970496D-01
MO Center= 1.2D+00, -3.0D+00, -9.6D-02, r^2= 8.5D+00
------------ ------------------- ------------ --------------0.188022 23 O py
239
-0.162176 27 N pz
-0.161118 20 O pz
122
0.155354 14 C pz
0.151368 20 O py
91 Occ=2.000000D+00 E=-4.916884D-01
MO Center= -7.2D-01, 5.7D+00, 5.2D-01, r^2= 3.1D+00
------------ ------------------- ------------ --------------0.549036 19 O py
170
0.409898 19 O py
0.328242 26 N s
233
0.184229 26 N py
-0.179243 11 C s
222
-0.166151 25 C s
0.162412 25 C py
92 Occ=2.000000D+00 E=-4.803428D-01
MO Center= -8.0D-02, -9.3D-01, -8.2D-01, r^2= 9.7D+00
------------ ------------------- ------------ ---------------0.220776 22 O px
140
0.207784 16 O pz
-0.208470 22 O py
144
0.175995 16 O pz
-0.173901 22 O px
197
-0.168668 22 O py
0.162934 17 O pz
185
0.158589 21 O pz
0.153605 8 C s
93 Occ=2.000000D+00 E=-4.735213D-01
MO Center= 2.1D-01, -1.5D-01, -5.0D-01, r^2= 9.2D+00
------------ ------------------- ------------ --------------0.273191 16 O pz
193
0.238768 22 O py
0.224312 16 O pz
197
0.194653 22 O py
0.176039 8 C pz
194
0.169743 22 O pz
-0.153616 7 C s
Vector
Bfn.
----193
192
202
Vector
Bfn.
----234
167
232
165
Vector
Bfn.
----202
193
153
148
197
Vector
Bfn.
----149
32
202
4
102
Vector
Bfn.
----24
183
187
21
12
Vector
Bfn.
----148
152
207
176
185
94 Occ=2.000000D+00 E=-4.706978D-01
MO Center= 2.3D-02, -1.8D+00, -5.4D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.303816 22 O py
197
0.249552 22 O py
0.198670 22 O px
4
0.181465 1 C py
-0.168705 23 O py
196
0.156897 22 O px
95 Occ=2.000000D+00 E=-4.684753D-01
MO Center= -2.4D-01, 4.1D+00, 4.7D-01, r^2= 8.0D+00
------------ ------------------- ------------ --------------0.363852 26 N pz
230
0.357445 26 N pz
-0.312310 19 O pz
171
-0.252642 19 O pz
-0.185142 26 N px
228
-0.184102 26 N px
0.176386 19 O px
96 Occ=2.000000D+00 E=-4.618466D-01
MO Center= -9.2D-01, -2.4D+00, -5.2D-02, r^2= 8.6D+00
------------ ------------------- ------------ --------------0.219771 23 O py
149
0.203715 17 O pz
0.187963 22 O py
33
-0.173813 4 C s
0.174490 17 O pz
206
0.173377 23 O py
-0.171551 17 O py
31
0.163396 4 C py
0.157018 22 O py
6
0.152016 1 C s
97 Occ=2.000000D+00 E=-4.413271D-01
MO Center= -1.8D+00, -2.5D+00, 1.3D-01, r^2= 6.8D+00
------------ ------------------- ------------ ---------------0.249372 17 O pz
183
0.235135 21 O px
0.229325 4 C pz
153
-0.211105 17 O pz
0.209045 23 O py
187
0.195448 21 O px
0.176309 1 C py
206
0.176339 23 O py
-0.174562 12 C px
98 Occ=2.000000D+00 E=-4.247350D-01
MO Center= -1.4D+00, -2.6D+00, 5.0D-01, r^2= 6.6D+00
------------ ------------------- ------------ --------------0.253816 3 C s
147
-0.240051 17 O px
0.222366 21 O px
151
-0.200738 17 O px
0.190180 21 O px
203
0.184771 23 O pz
-0.177776 3 C px
148
0.174151 17 O py
0.172424 2 C px
25
-0.156041 3 C px
99 Occ=2.000000D+00 E=-4.153824D-01
MO Center= -1.2D+00, -2.9D+00, 4.4D-01, r^2= 8.1D+00
------------ ------------------- ------------ --------------0.264586 17 O py
203
0.233064 23 O pz
0.224193 17 O py
183
-0.214132 21 O px
0.187122 23 O pz
187
-0.177549 21 O px
0.167934 20 O pz
202
0.166030 23 O py
0.164443 21 O pz
Vector 100 Occ=2.000000D+00 E=-4.017476D-01

MO Center= -1.3D+00, -2.9D+00, 3.5D-01, r^2= 8.0D+00

----- ------------ --------------185
0.251898 21 O pz
203
0.199690 23 O pz
207
0.165125 23 O pz
12
0.155873 2 C px

----- ------------ --------------189
0.216325 21 O pz
104
-0.189723 12 C pz
22
-0.159160 3 C py
Vector 101 Occ=2.000000D+00 E=-3.989820D-01

MO Center= 1.2D+00, -2.4D+00, -1.3D-01, r^2= 8.6D+00
----- ------------ ------------------- ------------ --------------174
0.324971 20 O px
176
-0.291769 20 O pz
240
0.267658 27 N s
178
0.245889 20 O px
180
-0.218296 20 O pz
185
0.198305 21 O pz
123
-0.187876 14 C s
175
-0.188152 20 O py
241
0.186074 27 N px
189
0.167838 21 O pz
Vector 102 Occ=2.000000D+00 E=-3.891127D-01
MO Center= -2.3D-01, -3.3D+00, 1.0D+00, r^2= 7.6D+00
----- ------------ ------------------- ------------ --------------203
0.363332 23 O pz
207
0.301891 23 O pz
176
-0.226997 20 O pz
14
-0.192958 2 C pz
180
-0.180263 20 O pz
185
-0.180479 21 O pz
189
-0.155110 21 O pz
Vector 103 Occ=2.000000D+00 E=-3.590283D-01
MO Center= 1.1D+00, -2.6D+00, 4.3D-01, r^2= 3.8D+00
----- ------------ ------------------- ------------ --------------243
0.305492 27 N pz
239
0.288359 27 N pz
242
-0.280595 27 N py
238
-0.276382 27 N py
176
-0.207592 20 O pz
180
-0.187316 20 O pz
174
-0.180509 20 O px
175
0.177671 20 O py
178
-0.157264 20 O px
Vector 104 Occ=2.000000D+00 E=-1.729653D-01
MO Center= -1.6D+00, -3.4D+00, 8.9D-01, r^2= 2.5D+00
----- ------------ ------------------- ------------ --------------9
0.374800 1 C pz
5
0.347067 1 C pz
7
-0.339531 1 C px
3
-0.311025 1 C px
293
-0.246440 52 H s
263
-0.220226 37 H s
6
-0.187492 1 C s
105
0.162890 12 C s
24
0.157031 3 C s
Vector 105 Occ=0.000000D+00 E=-1.746001D-02
MO Center= 2.5D-02, 3.4D+00, -1.3D+00, r^2= 2.0D+00
----- ------------ ------------------- ------------ --------------79
0.632441 9 C px
75
0.479495 9 C px
160
-0.399209 18 O px
156
-0.317612 18 O px
231
-0.256927 26 N s
291
0.205789 51 H s
60
-0.192051 7 C s
90
0.172114 10 C pz
Vector 106 Occ=0.000000D+00 E= 1.163528D-01
MO Center= -1.6D-01, 5.8D+00, 8.6D-01, r^2= 2.9D+00
----- ------------ ------------------- ------------ --------------225
0.534926 25 C pz
287
-0.496680 49 H s
285
78
223
167
0.477528 48 H s
-0.383566 9 C s
-0.310898 25 C px
-0.250334 19 O pz
221
171
234
99
0.399520
-0.360646
-0.282554
0.242578
25
19
26
11
C
O
N
C
pz
pz
pz
pz
Vector 107 Occ=0.000000D+00 E= 1.423062D-01

MO Center= 3.4D-01, 1.6D+00, -1.3D+00, r^2= 5.3D+00
----- ------------ ------------------- ------------ --------------159
0.946369 18 O s
71
-0.641576 8 C py
78
-0.457491 9 C s
81
0.433903 9 C pz
141
-0.409525 16 O s
265
0.397918 38 H s
60
0.395907 7 C s
291
-0.372738 51 H s
67
-0.339846 8 C py
281
-0.318494 46 H s
Vector 108 Occ=0.000000D+00 E= 1.602763D-01
MO Center= -7.1D-01, 2.6D+00, 6.7D-02, r^2= 7.3D+00
----- ------------ ------------------- ------------ --------------291
1.108708 51 H s
60
-0.904885 7 C s
265
0.867846 38 H s
281
0.818264 46 H s
87
-0.809361 10 C s
275
0.793988 43 H s
51
-0.632299 6 C s
88
0.570283 10 C px
80
-0.534544 9 C py
52
0.376557 6 C px
Vector 109 Occ=0.000000D+00 E= 1.766341D-01
MO Center= 1.3D+00, 4.3D+00, 1.3D+00, r^2= 7.9D+00
----- ------------ ------------------- ------------ --------------96
1.277321 11 C s
283
-1.072998 47 H s
231
0.941099 26 N s
289
-0.889345 50 H s
213
0.612877 24 O s
285
-0.507190 48 H s
287
-0.470871 49 H s
279
-0.431969 45 H s
232
0.348644 26 N px
281
-0.350281 46 H s
Vector 110 Occ=0.000000D+00 E= 1.929590D-01
MO Center= -2.1D-01, 3.5D+00, -1.1D+00, r^2= 8.2D+00
----- ------------ ------------------- ------------ --------------265
1.768050 38 H s
78
-1.264328 9 C s
80
-0.957614 9 C py
275
-0.571504 43 H s
291
-0.442938 51 H s
87
0.439790 10 C s
88
-0.372862 10 C px
54
-0.351475 6 C pz
52
-0.343738 6 C px
79
0.343986 9 C px
Vector 111 Occ=0.000000D+00 E= 2.001012D-01
MO Center= 1.4D+00, 6.5D-01, 1.8D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------96
0.840697 11 C s
273
0.803244 42 H s
279
0.662307 45 H s
275
-0.607927 43 H s
213
-0.600535 24 O s
289
-0.565251 50 H s
69
-0.497151 8 C s
70
-0.433250 8 C px
87
0.388294 10 C s
255
0.349245 33 H s
Vector 112 Occ=0.000000D+00 E= 2.112946D-01
MO Center= 1.7D+00, -1.1D+00, 8.7D-02, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------69
0.587884 8 C s
213
0.559935 24 O s
279
255
253
60
-0.499897 45 H s
0.453061 33 H s
-0.446273 32 H s
-0.403313 7 C s
273
96
42
289
-0.495190 42 H s
-0.449746 11 C s
-0.421990 5 C s
0.373622 50 H s
Vector 113 Occ=0.000000D+00 E= 2.200096D-01

MO Center= -1.2D+00, 1.0D+00, -2.0D-02, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------275
1.305176 43 H s
281
-0.972434 46 H s
52
0.917017 6 C px
60
0.764773 7 C s
51
-0.731670 6 C s
251
0.652885 31 H s
69
-0.577648 8 C s
132
-0.570068 15 C s
63
0.540109 7 C pz
96
0.523027 11 C s
Vector 114 Occ=0.000000D+00 E= 2.236594D-01
MO Center= -1.6D-01, 3.8D+00, 1.1D+00, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------96
1.529037 11 C s
87
1.029079 10 C s
291
-1.008312 51 H s
287
-0.918853 49 H s
285
-0.906785 48 H s
281
0.896418 46 H s
277
0.707269 44 H s
222
-0.678833 25 C s
42
-0.607088 5 C s
78
-0.601901 9 C s
Vector 115 Occ=0.000000D+00 E= 2.308552D-01
MO Center= 5.9D-02, 3.5D+00, 6.0D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------87
1.575409 10 C s
285
0.812946 48 H s
291
-0.787288 51 H s
96
-0.780468 11 C s
287
0.708497 49 H s
78
-0.697943 9 C s
289
-0.655085 50 H s
97
0.561362 11 C px
283
-0.562179 47 H s
232
0.501705 26 N px
Vector 116 Occ=0.000000D+00 E= 2.417950D-01
MO Center= 9.3D-01, -1.2D+00, -4.5D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------123
1.135070 14 C s
253
-0.753475 32 H s
87
-0.636492 10 C s
195
0.554236 22 O s
267
-0.542848 39 H s
132
0.526799 15 C s
255
-0.511793 33 H s
291
0.505155 51 H s
60
0.493297 7 C s
269
-0.484780 40 H s
Vector 117 Occ=0.000000D+00 E= 2.478904D-01
MO Center= 4.3D-01, 8.2D-01, -5.7D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------273
1.001770 42 H s
51
-0.703805 6 C s
123
0.676056 14 C s
78
0.637078 9 C s
277
0.578050 44 H s
70
-0.559974 8 C px
42
-0.555452 5 C s
265
-0.553333 38 H s
89
-0.540543 10 C py
231
0.533614 26 N s
Vector 118 Occ=0.000000D+00 E= 2.601558D-01
MO Center= 2.9D-01, 2.5D+00, 1.5D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------87
1.104228 10 C s
69
0.904852 8 C s
62
88
281
159
-0.786082 7 C py
0.758155 10 C px
-0.735445 46 H s
-0.646651 18 O s
289
81
53
285
0.775611 50 H s
-0.735456 9 C pz
-0.682669 6 C py
-0.644523 48 H s
Vector 119 Occ=0.000000D+00 E= 2.628114D-01

MO Center= 6.4D-01, -2.2D+00, 1.6D+00, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------261
1.024127 36 H s
295
0.828404 53 H s
204
-0.691787 23 O s
281
-0.694685 46 H s
15
-0.671729 2 C s
24
-0.545141 3 C s
132
0.538469 15 C s
60
0.444593 7 C s
25
-0.435174 3 C px
263
0.431033 37 H s
Vector 120 Occ=0.000000D+00 E= 2.659882D-01
MO Center= 3.6D-01, -4.8D-01, -1.6D+00, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------132
1.498416 15 C s
271
-1.408591 41 H s
269
-0.739926 40 H s
24
0.671822 3 C s
123
-0.660497 14 C s
135
-0.578463 15 C pz
295
-0.558240 53 H s
54
0.506954 6 C pz
51
-0.472742 6 C s
72
0.448857 8 C pz
Vector 121 Occ=0.000000D+00 E= 2.756471D-01
MO Center= -4.5D-01, -1.5D-01, 4.5D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------60
0.766401 7 C s
271
-0.615903 41 H s
291
0.593242 51 H s
293
0.584336 52 H s
33
-0.579850 4 C s
281
-0.578259 46 H s
277
0.551733 44 H s
42
-0.528668 5 C s
78
-0.479615 9 C s
204
0.477582 23 O s
Vector 122 Occ=0.000000D+00 E= 2.801796D-01
MO Center= 3.7D-01, 5.5D+00, 1.1D+00, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------287
1.527263 49 H s
285
-1.281879 48 H s
99
-1.142717 11 C pz
97
0.757695 11 C px
271
-0.476033 41 H s
123
0.422523 14 C s
225
0.376863 25 C pz
273
-0.367632 42 H s
69
0.352714 8 C s
135
-0.320693 15 C pz
Vector 123 Occ=0.000000D+00 E= 2.829442D-01
MO Center= 5.0D-01, 1.3D+00, -1.5D-01, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------273
-0.820873 42 H s
123
0.778640 14 C s
285
0.761318 48 H s
69
0.755656 8 C s
89
-0.627378 10 C py
287
-0.592067 49 H s
87
0.588419 10 C s
60
-0.576943 7 C s
81
-0.557797 9 C pz
271
-0.493326 41 H s
Vector 124 Occ=0.000000D+00 E= 2.890921D-01
MO Center= 6.4D-01, 2.0D+00, 7.8D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------289
1.011360 50 H s
283
-0.903279 47 H s
281
69
123
98
0.881671 46 H s
-0.686206 8 C s
0.621457 14 C s
0.547279 11 C py
96
273
63
232
-0.734717 11 C s
0.640962 42 H s
-0.573195 7 C pz
0.484111 26 N px
Vector 125 Occ=0.000000D+00 E= 2.942286D-01

MO Center= -1.8D-01, -1.0D-01, 2.3D-01, r^2= 2.2D+01
----- ------------ ------------------- ------------ --------------123
0.754443 14 C s
231
-0.751932 26 N s
283
0.721273 47 H s
289
-0.659452 50 H s
96
0.571594 11 C s
279
-0.539843 45 H s
247
-0.487037 29 H s
251
0.480438 31 H s
245
-0.453493 28 H s
253
-0.449979 32 H s
Vector 126 Occ=0.000000D+00 E= 2.953373D-01
MO Center= -7.1D-01, -1.2D+00, -1.8D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------249
0.969457 30 H s
69
0.754005 8 C s
105
-0.688351 12 C s
279
0.645497 45 H s
132
-0.578775 15 C s
150
0.491560 17 O s
259
0.466350 35 H s
106
-0.460716 12 C px
35
-0.451164 4 C py
289
0.451526 50 H s
Vector 127 Occ=0.000000D+00 E= 3.070338D-01
MO Center= -1.1D+00, -1.0D+00, -4.1D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------249
0.755591 30 H s
271
-0.758519 41 H s
263
0.713896 37 H s
275
0.686491 43 H s
251
-0.611164 31 H s
269
0.604953 40 H s
135
-0.586506 15 C pz
52
0.552965 6 C px
105
-0.478044 12 C s
69
-0.471652 8 C s
Vector 128 Occ=0.000000D+00 E= 3.088900D-01
MO Center= -7.7D-01, -6.3D-01, -7.2D-02, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------247
0.906128 29 H s
105
-0.860764 12 C s
69
0.792536 8 C s
61
-0.584079 7 C px
96
0.521512 11 C s
51
-0.511429 6 C s
123
0.497755 14 C s
107
0.487967 12 C py
245
0.488110 28 H s
255
-0.489711 33 H s
Vector 129 Occ=0.000000D+00 E= 3.168915D-01
MO Center= 6.1D-01, -3.6D-01, -2.1D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------51
1.468992 6 C s
78
1.094759 9 C s
60
-0.879634 7 C s
257
0.872223 34 H s
222
0.762357 25 C s
87
-0.681858 10 C s
253
-0.680186 32 H s
90
0.623673 10 C pz
63
0.619564 7 C pz
124
-0.601790 14 C px
Vector 130 Occ=0.000000D+00 E= 3.210428D-01
MO Center= -6.7D-01, -1.5D+00, 1.5D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------123
1.045827 14 C s
33
-0.863230 4 C s
78
90
51
295
-0.838728 9 C s
-0.703728 10 C pz
-0.599635 6 C s
-0.537885 53 H s
293
24
186
253
0.822913 52 H s
0.641583 3 C s
0.561604 21 O s
-0.527679 32 H s
Vector 131 Occ=0.000000D+00 E= 3.240766D-01

MO Center= 1.1D+00, -1.1D+00, -6.5D-01, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------257
1.425600 34 H s
124
-0.842067 14 C px
78
-0.822973 9 C s
60
0.812970 7 C s
222
-0.757886 25 C s
105
0.707543 12 C s
90
-0.672602 10 C pz
54
-0.653983 6 C pz
253
-0.562211 32 H s
247
-0.491883 29 H s
Vector 132 Occ=0.000000D+00 E= 3.316600D-01
MO Center= -3.3D-01, 2.2D-01, -2.1D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------132
1.136697 15 C s
69
-1.031822 8 C s
78
0.819517 9 C s
61
0.767938 7 C px
62
-0.674728 7 C py
89
-0.587210 10 C py
24
-0.556791 3 C s
87
0.553053 10 C s
54
-0.546589 6 C pz
269
-0.543459 40 H s
Vector 133 Occ=0.000000D+00 E= 3.346248D-01
MO Center= 6.0D-01, -5.2D-01, -3.0D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------295
0.717429 53 H s
89
0.667593 10 C py
257
0.658288 34 H s
255
-0.626122 33 H s
54
0.619708 6 C pz
124
-0.606811 14 C px
135
0.570449 15 C pz
275
0.568184 43 H s
132
0.546243 15 C s
62
0.530592 7 C py
Vector 134 Occ=0.000000D+00 E= 3.435033D-01
MO Center= -8.5D-01, -7.8D-01, 3.0D-01, r^2= 2.5D+01
----- ------------ ------------------- ------------ --------------222
1.479306 25 C s
105
1.136626 12 C s
247
-1.116768 29 H s
263
-0.807466 37 H s
98
0.630303 11 C py
123
0.613688 14 C s
255
-0.606815 33 H s
96
-0.587164 11 C s
90
0.581172 10 C pz
24
-0.564937 3 C s
Vector 135 Occ=0.000000D+00 E= 3.470557D-01
MO Center= 1.8D-01, -1.6D-01, 3.8D-01, r^2= 2.4D+01
----- ------------ ------------------- ------------ --------------222
1.259709 25 C s
96
-0.929134 11 C s
98
0.789635 11 C py
15
-0.774266 2 C s
295
-0.740788 53 H s
223
0.681954 25 C px
255
0.678842 33 H s
27
0.631193 3 C pz
253
-0.560189 32 H s
263
0.560833 37 H s
Vector 136 Occ=0.000000D+00 E= 3.491772D-01
MO Center= 2.7D-01, 1.2D+00, 3.1D-01, r^2= 2.8D+01
----- ------------ ------------------- ------------ --------------222
1.745458 25 C s
123
-1.065648 14 C s
96
132
223
99
-1.054230
-0.903972
0.719849
0.641348
11
15
25
11
C
C
C
C
s
s
px
pz
98
259
78
231
0.982203 11 C py
-0.733414 35 H s
-0.647867 9 C s
-0.549012 26 N s
Vector 137 Occ=0.000000D+00 E= 3.551178D-01

MO Center= 1.2D+00, -2.8D+00, -6.9D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------255
-1.286271 33 H s
253
1.210857 32 H s
125
0.827497 14 C py
126
-0.785224 14 C pz
42
-0.566829 5 C s
277
0.555838 44 H s
53
0.474076 6 C py
90
-0.465544 10 C pz
295
-0.464578 53 H s
78
-0.449984 9 C s
Vector 138 Occ=0.000000D+00 E= 3.751013D-01
MO Center= 1.9D-01, -1.4D+00, 1.7D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------295
-1.021691 53 H s
24
0.940951 3 C s
15
-0.848159 2 C s
72
0.833668 8 C pz
263
0.829856 37 H s
134
0.753204 15 C py
269
0.674686 40 H s
43
-0.581893 5 C px
114
0.558749 13 C s
27
0.535271 3 C pz
Vector 139 Occ=0.000000D+00 E= 3.790459D-01
MO Center= -6.3D-01, -2.1D+00, 2.8D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------263
-1.040001 37 H s
249
0.992914 30 H s
277
0.980247 44 H s
123
-0.809952 14 C s
132
0.789066 15 C s
15
0.764730 2 C s
259
-0.727294 35 H s
33
0.692102 4 C s
42
-0.676382 5 C s
105
-0.648920 12 C s
Vector 140 Occ=0.000000D+00 E= 3.835352D-01
MO Center= 1.7D-01, 2.0D+00, -4.7D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------222
1.586666 25 C s
132
1.342151 15 C s
60
1.221961 7 C s
71
1.205480 8 C py
87
-1.015444 10 C s
53
-0.986088 6 C py
168
-0.968391 19 O s
135
0.861131 15 C pz
51
-0.812003 6 C s
72
0.748405 8 C pz
Vector 141 Occ=0.000000D+00 E= 3.889447D-01
MO Center= 1.8D-01, -1.5D-01, -2.4D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------69
1.586092 8 C s
132
-1.253438 15 C s
90
0.840958 10 C pz
240
0.841692 27 N s
81
0.804124 9 C pz
27
0.711865 3 C pz
133
-0.697775 15 C px
61
0.686671 7 C px
71
-0.680348 8 C py
96
0.603648 11 C s
Vector 142 Occ=0.000000D+00 E= 3.934692D-01
MO Center= 1.8D-01, 1.0D-01, 2.5D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------61
1.103498 7 C px
240
-0.993228 27 N s
89
24
114
80
-0.905212 10 C py
0.743175 3 C s
0.647169 13 C s
0.614880 9 C py
69
168
223
222
0.885562 8 C s
-0.707559 19 O s
-0.647712 25 C px
0.600116 25 C s
Vector 143 Occ=0.000000D+00 E= 4.022930D-01

MO Center= -1.5D-01, -2.4D-01, -6.9D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------90
0.895878 10 C pz
134
-0.849910 15 C py
51
-0.829801 6 C s
53
-0.806270 6 C py
24
0.791934 3 C s
132
0.711122 15 C s
63
-0.645525 7 C pz
245
0.625404 28 H s
81
0.620964 9 C pz
275
0.591331 43 H s
Vector 144 Occ=0.000000D+00 E= 4.099452D-01
MO Center= -1.4D+00, -2.8D+00, 5.3D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------245
-1.549417 28 H s
6
1.409394 1 C s
90
0.814196 10 C pz
51
-0.798054 6 C s
62
-0.750592 7 C py
15
-0.714452 2 C s
105
-0.694912 12 C s
247
0.690478 29 H s
8
-0.653263 1 C py
25
-0.617912 3 C px
Vector 145 Occ=0.000000D+00 E= 4.140534D-01
MO Center= -1.4D+00, -2.2D+00, -4.1D-02, r^2= 9.4D+00
----- ------------ ------------------- ------------ --------------15
1.107636 2 C s
249
-1.040227 30 H s
25
0.902811 3 C px
247
0.810289 29 H s
107
0.743809 12 C py
105
0.689030 12 C s
36
0.579809 4 C pz
108
-0.546475 12 C pz
53
-0.532713 6 C py
245
-0.534508 28 H s
Vector 146 Occ=0.000000D+00 E= 4.263910D-01
MO Center= 4.1D-01, -1.7D+00, -2.5D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------114
1.775287 13 C s
62
-1.024870 7 C py
54
-0.943539 6 C pz
240
-0.938522 27 N s
126
-0.912564 14 C pz
90
0.846374 10 C pz
123
-0.836544 14 C s
125
-0.780810 14 C py
116
-0.677003 13 C py
51
-0.622265 6 C s
Vector 147 Occ=0.000000D+00 E= 4.320207D-01
MO Center= -1.0D-01, 1.5D+00, -6.6D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------60
2.004500 7 C s
89
1.550255 10 C py
80
-1.233878 9 C py
87
-1.122796 10 C s
78
1.091420 9 C s
159
-1.072488 18 O s
63
-0.982271 7 C pz
62
0.760877 7 C py
133
-0.759319 15 C px
224
0.747940 25 C py
Vector 148 Occ=0.000000D+00 E= 4.428925D-01
MO Center= -1.8D+00, -1.5D+00, -2.7D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------105
1.039177 12 C s
293
1.004249 52 H s
114
107
62
60
0.851901 13 C s
0.760858 12 C py
-0.722410 7 C py
-0.646388 7 C s
35
106
34
54
-0.799955 4 C py
-0.738267 12 C px
0.656609 4 C px
-0.603177 6 C pz
Vector 149 Occ=0.000000D+00 E= 4.534071D-01

MO Center= 1.7D-01, -1.3D+00, 3.6D-02, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------51
-1.684861 6 C s
114
-1.643825 13 C s
24
1.608153 3 C s
62
-1.038484 7 C py
52
-1.025613 6 C px
90
1.003362 10 C pz
123
0.930279 14 C s
78
0.849727 9 C s
60
0.815772 7 C s
125
0.731749 14 C py
Vector 150 Occ=0.000000D+00 E= 4.567703D-01
MO Center= -1.2D-02, -1.2D+00, -3.9D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------25
1.003000 3 C px
51
0.976350 6 C s
42
0.952839 5 C s
269
-0.945280 40 H s
114
-0.919032 13 C s
72
-0.830295 8 C pz
54
-0.795041 6 C pz
123
0.788981 14 C s
105
-0.756919 12 C s
259
-0.720740 35 H s
Vector 151 Occ=0.000000D+00 E= 4.682921D-01
MO Center= -3.3D-01, -2.5D+00, 1.3D+00, r^2= 9.7D+00
----- ------------ ------------------- ------------ --------------26
-1.119302 3 C py
18
1.023247 2 C pz
44
-1.002433 5 C py
42
0.911408 5 C s
24
-0.874710 3 C s
245
0.867263 28 H s
7
0.751747 1 C px
261
-0.743025 36 H s
43
0.653425 5 C px
8
0.626294 1 C py
Vector 152 Occ=0.000000D+00 E= 4.841798D-01
MO Center= -4.1D-01, 2.6D+00, 5.2D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------87
2.570679 10 C s
223
-1.633007 25 C px
168
-1.581679 19 O s
231
-1.381612 26 N s
96
1.128564 11 C s
225
-1.063712 25 C pz
232
1.031699 26 N px
222
0.977344 25 C s
81
-0.929718 9 C pz
62
-0.908655 7 C py
Vector 153 Occ=0.000000D+00 E= 4.959993D-01
MO Center= -1.3D+00, -1.8D+00, 1.9D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------51
1.275806 6 C s
108
-1.267031 12 C pz
36
-1.143773 4 C pz
33
1.100690 4 C s
16
-1.053695 2 C px
15
-0.971618 2 C s
105
-0.886438 12 C s
34
-0.829921 4 C px
52
0.834070 6 C px
69
-0.831633 8 C s
Vector 154 Occ=0.000000D+00 E= 5.183144D-01
MO Center= -4.8D-02, -4.6D-01, 6.3D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------42
1.802693 5 C s
51
-1.616028 6 C s
26
69
52
24
-1.514509
1.056819
-0.914504
-0.802340
3
8
6
3
C
C
C
C
py
s
px
s
43
224
72
16
1.271277 5 C px
0.949921 25 C py
0.872759 8 C pz
-0.788736 2 C px

-----------------------------------------------------------write
read
awrite
aread
wait
-------------------calls:
6169
14
0
86352
86352
data(b): 3.23e+09 7.34e+06 0.00e+00 4.53e+10
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 = 0.03403937 y =
0.06981589 z = -0.03376492

-----------------17641.319729243911
-530.505320851887
10.825746489586
-530.505320851887
6196.910480345969
-74.057723252196
10.825746489586
-74.057723252196
18885.424962024619

-------------------------------------Atom
----------1 C
6
2 C
6
3 C
6
4 C
6
5 C
6
6 C
6
7 C
6
8 C
6
9 C
6
10 C
6
11 C
6
12 C
6
13 C
6
14 C
6
15 C
6
16 O
8
17 O
8
18 O
8
19 O
8
20 O
8
21 O
8
22 O
8
23 O
8
24 O
8
25 C
6
26 N
7
27 N
7
Charge
-----6.44
5.80
6.03
5.95
5.46
5.94
5.84
5.89
5.49
6.10
6.53
5.93
5.27
6.53
5.98
8.75
8.76
8.60
8.63
8.70
8.77
8.77
8.76
8.77
5.25
7.90
7.81
Shell Charges
------------------------------------------------------2.00 0.61 2.09 0.58 1.16
2.00 0.65 1.94 0.61 0.60
2.00 0.64 2.04 0.67 0.69
2.00 0.67 1.91 0.64 0.73
2.00 0.68 1.92 0.48 0.39
2.00 0.65 2.03 0.63 0.63
2.00 0.65 2.00 0.63 0.56
2.00 0.69 1.92 0.66 0.63
2.00 0.77 1.87 0.40 0.46
2.00 0.65 2.07 0.67 0.72
2.00 0.65 2.12 0.74 1.02
2.00 0.67 2.01 0.59 0.65
2.00 0.74 1.94 0.24 0.35
2.00 0.65 2.12 0.73 1.04
2.00 0.66 2.03 0.64 0.65
2.00 0.87 2.88 1.09 1.91
2.00 0.88 2.86 1.09 1.94
2.00 0.90 2.88 1.05 1.78
2.00 0.90 2.84 1.08 1.80
2.00 0.89 2.86 1.09 1.86
2.00 0.89 2.89 1.03 1.97
2.00 0.89 2.85 1.06 1.98
2.00 0.89 2.89 1.04 1.95
2.00 0.88 2.90 1.05 1.94
2.00 0.75 1.91 0.25 0.34
2.00 0.74 2.55 0.93 1.68
2.00 0.74 2.56 0.90 1.61
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
0.87
0.82
0.83
0.61
0.81
0.80
0.80
0.59
0.62
0.90
0.68
0.53
0.75
0.79
0.71
0.76
0.86
0.53
0.76
0.55
0.77
0.77
0.82
0.69
0.90
0.81
0.53
0.55
0.55
0.52
0.53
0.53
0.53
0.48
0.52
0.55
0.53
0.44
0.54
0.54
0.53
0.54
0.56
0.47
0.55
0.48
0.52
0.52
0.54
0.51
0.55
0.54
0.34
0.27
0.28
0.10
0.28
0.27
0.27
0.11
0.10
0.35
0.15
0.09
0.21
0.24
0.18
0.23
0.30
0.05
0.22
0.06
0.25
0.24
0.28
0.17
0.35
0.27

-----------------------------------------------L
0
x y z
- - 0 0 0
total
----0.000000
open
---0.000000
nuclear
------208.000000
1
1
1
1 0 0
0 1 0
0 0 1
1.779943
7.162488
0.249743
0.000000
0.000000
0.000000
6.743246
10.487352
-4.916019
2
2
2
2
2
2
2
1
1
0
0
0
-147.739426
-2.897632
0.324284
-115.020198
10.019213
-122.162879
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
2029.559317
304.629286
-11.371332
8234.004199
101.982470
1377.199832
0
1
0
2
1
0
0
0
1
0
1
2
6169 records with
0 large values
Line search:
new step= 0.72
-------Step 6
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)

No.
---1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
Tag
Charge
X
Y
Z
---------------- ---------- -------------- -------------- -------------C
6.0000
-1.71638779
-3.72527944
0.98673195
C
6.0000
-0.67481004
-3.37605584
1.99209089
C
6.0000
0.33810221
-2.39886150
1.30794083
C
6.0000
-2.38429929
-2.64355232
0.29133824
C
6.0000
-0.49518267
-1.25019543
0.76301856
C
6.0000
-0.12327462
0.96304167
-0.19781443
C
6.0000
0.22972528
2.09035308
0.76856154
C
6.0000
0.61173974
1.14300362
-1.50444248
C
6.0000
-0.01943268
3.53769071
-1.28963794
C
6.0000
-0.19405232
3.44377907
0.19488858
C
6.0000
0.64996283
6.82842005
1.66321948
C
6.0000
-3.11240017
-3.04619734
-0.97265680
C
6.0000
2.22284767
-2.94152835
-0.18267158
C
6.0000
2.70674456
-3.94837360
-1.18725413
C
6.0000
0.40389434
0.08544728
-2.58815306
O
8.0000
0.44953389
-0.24517131
0.26090057
O
8.0000
-1.35598970
-1.59691964
-0.26753462
O
8.0000
0.20920446
2.55957555
-2.02885380
O
8.0000
-1.15460181
5.93787132
0.33188240
O
8.0000
2.92178965
-1.96995267
0.13807344
O
8.0000
-4.05403418
-2.03040414
-1.41116930
O
8.0000
1.64428453
-0.65256252
-2.56163941
O
8.0000
0.00976494
-4.59522231
2.38769535
O
8.0000
1.64852720
2.14140234
0.94411903
C
6.0000
-0.07358690
5.75889216
0.90087526
N
7.0000
0.51323207
4.52976769
0.82801170
N
7.0000
1.00283787
-3.14751583
0.27428082
H
1.0000
-2.15779460
-4.70285149
1.00424953
H
1.0000
-3.67480735
-3.94427400
-0.79296267
H
1.0000
-2.38943552
-3.22743063
-1.74829407
H
1.0000
-3.74465824
-1.19609026
-1.07379110
H
1.0000
2.71790642
-4.94028320
-0.75418990
H
1.0000
2.06102142
-3.95183331
-2.05649206
H
1.0000
3.70623296
-3.68525203
-1.49839259
H
1.0000
0.41234480
-3.87270492
-0.09841572
H
1.0000
0.90586208
-4.43174743
2.66505267
H
1.0000
-0.97826136
-2.88488378
2.93123528
H
1.0000
-0.16621938
4.49029127
-1.76938214
H
1.0000
1.87726039
-0.89479950
-1.61740501
H
1.0000
-0.47612316
-0.50770890
-2.40843263
H
1.0000
0.30855229
0.53940649
-3.55766903
H
1.0000
1.66661777
1.26992508
-1.36328180
H
1.0000
-1.19000375
0.89711380
-0.35108840
H
1.0000
-1.04846073
-0.78846052
1.57671669
H
1.0000
1.97321191
1.22832807
1.00974037
H
1.0000
-0.26915505
1.94940692
1.71259712
H
1.0000
1.39869976
4.30615233
1.24427772
H
1.0000
0.85039198
7.66040542
1.00187027
H
1.0000
0.01186713
7.18136183
2.46234907
H
1.0000
1.58005625
6.47509392
2.08389398
H
1.0000
-1.26212799
3.58230642
0.34650493
H
1.0000
-3.04789502
-1.95577870
0.84190416
H
1.0000
1.06059691
-1.96732847
1.99087340
Atomic Mass
-----------
C
O
N
H
12.000000
15.994910
14.003070
1.007825
2829.6065556135

---------------------------X
Y
Z
---------------- ---------------- ---------------6.6207346775
10.9917108973
-4.6836584760
NWChem SCF Module
-----------------
ao basis
functions
atoms
closed shells
open shells
charge
wavefunction
input vectors
output vectors
use symmetry
symmetry adapt
=
=
=
=
=
=
=
=
=
=
=
"ao basis"
295
53
104
0
0.00
RHF
./NoName.movecs
./NoName.movecs
F
F

-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C
6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
H
6-31G
2
2 2s
8779.8s
8780.0s

1.000E-04

30
1.000E-07
---------------------------------------------Integral file
= ./NoName.aoints.0
= 65536
=
0
=
16
64

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1402.8157273749 1.37D-01 1.23D-02 2415.9
2
-1402.8176393140 1.10D-02 9.13D-04 2428.2
3
-1402.8176581284 7.45D-05 8.51D-06 2451.8
Final RHF results
-----------------Total SCF
One-electron
Two-electron
Nuclear repulsion
energy
energy
energy
energy
= -1402.817658128401
= -7551.736378735601
= 3319.312164993659
= 2829.606555613541
Time for solution =

Final eigenvalues
----------------1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
1
-20.7671
-20.6339
-20.6167
-20.5986
-20.5751
-20.5397
-20.5166
-20.5055
-20.5013
-15.6708
-15.5547
-11.5058
-11.4396
-11.3929
-11.3912
-11.3789
-11.3670
-11.3477
-11.3420
-11.3211
-11.2915
-11.2515
-11.2502
-11.2474
111.7s
25 -11.2325
26 -11.2108
27 -11.0807
28 -1.6061
29 -1.4717
30 -1.4613
31 -1.4327
32 -1.3726
33 -1.3698
34 -1.3443
35 -1.3249
36 -1.3171
37 -1.3106
38 -1.2196
39 -1.1683
40 -1.1605
41 -1.0739
42 -1.0449
43 -1.0231
44 -1.0099
45 -0.9858
46 -0.9681
47 -0.9432
48 -0.8953
49 -0.8844
50 -0.8596
51 -0.8483
52 -0.8435
53 -0.8073
54 -0.7997
55 -0.7841
56 -0.7739
57 -0.7687
58 -0.7435
59 -0.7338
60 -0.7314
61 -0.7199
62 -0.7002
63 -0.6919
64 -0.6851
65 -0.6741
66 -0.6662
67 -0.6500
68 -0.6472
69 -0.6452
70 -0.6367
71 -0.6317
72 -0.6294
73 -0.6193
74 -0.6140
75 -0.6079
76 -0.6025
77 -0.5920
78 -0.5914
79 -0.5770
80 -0.5706
81 -0.5629
82 -0.5553
83 -0.5528
84 -0.5499
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
-0.5385
-0.5350
-0.5271
-0.5158
-0.5102
-0.4965
-0.4920
-0.4812
-0.4738
-0.4713
-0.4689
-0.4624
-0.4404
-0.4245
-0.4149
-0.4011
-0.3981
-0.3885
-0.3573
-0.1730
-0.0179
0.1166
0.1426
0.1598
0.1764
0.1920
0.1995
0.2111
0.2196
0.2237
-------------------------------------
Vector
Bfn.
----168
218
Vector
Bfn.
----141
137
Vector
Bfn.
----213
209
Vector
29 Occ=2.000000D+00 E=-1.471658D+00
MO Center= -4.5D-01, 5.2D+00, 5.6D-01, r^2= 2.9D+00
------------ ------------------- ------------ --------------0.381421 19 O s
164
0.347986 19 O s
0.244559 25 C s
163
-0.161570 19 O s
30 Occ=2.000000D+00 E=-1.461337D+00
MO Center= 5.4D-01, 1.3D+00, 4.8D-01, r^2= 4.9D+00
------------ ------------------- ------------ --------------0.324548 16 O s
213
0.301271 24 O s
0.270198 16 O s
209
0.264710 24 O s
31 Occ=2.000000D+00 E=-1.432714D+00
MO Center= 7.1D-01, 8.8D-01, 5.6D-01, r^2= 3.7D+00
------------ ------------------- ------------ --------------0.360244 24 O s
141
-0.323555 16 O s
0.316444 24 O s
137
-0.264333 16 O s
32 Occ=2.000000D+00 E=-1.372557D+00
MO Center= 1.8D+00, -1.2D+00, -1.5D+00, r^2= 3.4D+00
----- ------------ ------------------- ------------ --------------195
0.383304 22 O s
191
0.339008 22 O s
177
110
Vector
Bfn.
----177
173
110
Vector
Bfn.
----150
141
137
Vector
Bfn.
----231
168
83
Vector
Bfn.
----186
181
Vector
Bfn.
----204
199
Vector
Bfn.
----240
177
111
Vector
Bfn.
----83
56
231
60
Vector
0.251027 20 O s
0.157321 13 C s
173
190
0.229709 20 O s
-0.157412 22 O s
33 Occ=2.000000D+00 E=-1.369753D+00
MO Center= 2.0D+00, -1.7D+00, -8.3D-01, r^2= 3.7D+00
------------ ------------------- ------------ --------------0.329774 20 O s
195
-0.303054 22 O s
0.290563 20 O s
191
-0.259767 22 O s
0.210196 13 C s
34 Occ=2.000000D+00 E=-1.344319D+00
MO Center= -1.3D+00, -1.5D+00, -1.5D-01, r^2= 3.2D+00
------------ ------------------- ------------ --------------0.431251 17 O s
146
0.355870 17 O s
-0.205281 16 O s
145
-0.168349 17 O s
-0.156419 16 O s
186
0.154120 21 O s
35 Occ=2.000000D+00 E=-1.324852D+00
MO Center= 1.7D-01, 4.5D+00, 6.1D-01, r^2= 2.1D+00
------------ ------------------- ------------ --------------0.417782 26 N s
227
0.328916 26 N s
-0.222112 19 O s
164
-0.199816 19 O s
0.180417 10 C s
226
-0.162942 26 N s
36 Occ=2.000000D+00 E=-1.317135D+00
MO Center= -3.4D+00, -2.1D+00, -9.7D-01, r^2= 3.3D+00
------------ ------------------- ------------ --------------0.462794 21 O s
182
0.410715 21 O s
-0.190455 21 O s
150
-0.156471 17 O s
37 Occ=2.000000D+00 E=-1.310552D+00
MO Center= -8.5D-02, -4.2D+00, 2.1D+00, r^2= 2.4D+00
------------ ------------------- ------------ --------------0.476653 23 O s
200
0.421590 23 O s
-0.195625 23 O s
38 Occ=2.000000D+00 E=-1.219562D+00
MO Center= 1.2D+00, -2.9D+00, 3.5D-01, r^2= 2.0D+00
------------ ------------------- ------------ --------------0.421372 27 N s
236
0.346283 27 N s
-0.220376 20 O s
173
-0.196719 20 O s
-0.171506 13 C px
235
-0.170288 27 N s
39 Occ=2.000000D+00 E=-1.168304D+00
MO Center= 1.6D-01, 2.6D+00, 1.2D-01, r^2= 4.9D+00
------------ ------------------- ------------ --------------0.187418 10 C s
87
0.185172 10 C s
0.171350 7 C s
213
-0.163043 24 O s
-0.163376 26 N s
47
0.154385 6 C s
0.154098 7 C s
51
0.150047 6 C s
40 Occ=2.000000D+00 E=-1.160548D+00
MO Center= 2.9D-01, 2.2D+00, -1.0D+00, r^2= 5.2D+00

----- ------------ --------------65
0.243681 8 C s
69
0.208895 8 C s
Vector
Bfn.
----96
91

----- ------------ --------------74
-0.225718 9 C s
157
-0.186231 18 O py
41 Occ=2.000000D+00 E=-1.073924D+00
MO Center= 4.5D-01, 5.4D+00, 1.1D+00, r^2= 7.3D+00
------------ ------------------- ------------ --------------0.313352 11 C s
92
0.307740 11 C s
-0.161858 11 C s
Vector
42 Occ=2.000000D+00 E=-1.044908D+00
MO Center= 5.6D-01, -1.9D+00, 5.6D-01, r^2= 8.9D+00
----- ------------ ------------------- ------------ --------------20
0.218227 3 C s
24
0.213084 3 C s
Vector
Bfn.
----60
56
74
Vector
Bfn.
----29
101
Vector
Bfn.
----123
51
Vector
Bfn.
----123
51
Vector
Bfn.
----132
60
77
Vector
43 Occ=2.000000D+00 E=-1.023083D+00
MO Center= 2.0D-01, 1.8D+00, -5.0D-01, r^2= 9.3D+00
------------ ------------------- ------------ --------------0.227575 7 C s
132
-0.173357 15 C s
0.159689 7 C s
128
-0.159740 15 C s
-0.157996 9 C s
87
-0.150839 10 C s
44 Occ=2.000000D+00 E=-1.009922D+00
MO Center= -1.6D+00, -1.7D+00, 9.2D-02, r^2= 8.6D+00
------------ ------------------- ------------ --------------0.241932 4 C s
33
0.220044 4 C s
0.164185 12 C s
2
0.155395 1 C s
45 Occ=2.000000D+00 E=-9.857819D-01
MO Center= 9.4D-01, -1.3D+00, -5.3D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.249009 14 C s
119
0.239333 14 C s
-0.177970 6 C s
46 Occ=2.000000D+00 E=-9.681097D-01
MO Center= 5.4D-01, -9.0D-01, -2.3D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.212426 14 C s
119
0.199162 14 C s
0.186955 6 C s
141
-0.150302 16 O s
47 Occ=2.000000D+00 E=-9.432290D-01
MO Center= 4.1D-01, 1.1D+00, -1.6D+00, r^2= 5.2D+00
------------ ------------------- ------------ --------------0.298467 15 C s
128
0.266911 15 C s
0.187052 7 C s
157
0.172852 18 O py
-0.157573 9 C pz
48 Occ=2.000000D+00 E=-8.952560D-01
MO Center= -1.0D+00, -8.2D-01, 5.5D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------15
0.207344 2 C s
105
-0.199410 12 C s
101
11
Vector
Bfn.
----228
282
Vector
Bfn.
----51
69
76
Vector
Bfn.
----158
24
Vector
Bfn.
----76
42
Vector
Bfn.
----33
15
29
184
Vector
Bfn.
----157
86
69
76
-0.185099 12 C s
0.157273 2 C s
229
42
-0.158713 26 N py
-0.152202 5 C s
49 Occ=2.000000D+00 E=-8.843790D-01
MO Center= 2.3D-02, 2.8D+00, 4.1D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.233619 26 N px
229
-0.188328 26 N py
0.160872 47 H s
84
0.154276 10 C px
50 Occ=2.000000D+00 E=-8.596333D-01
MO Center= 2.7D-01, 2.0D+00, -6.4D-01, r^2= 5.8D+00
------------ ------------------- ------------ --------------0.225427 6 C s
60
-0.215801 7 C s
-0.215598 8 C s
66
-0.178982 8 C px
-0.175260 9 C py
51 Occ=2.000000D+00 E=-8.483146D-01
MO Center= -2.2D-02, 7.4D-01, -1.9D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.246665 18 O pz
76
-0.173764 9 C py
-0.154537 3 C s
52 Occ=2.000000D+00 E=-8.434874D-01
MO Center= -2.4D-02, 5.8D-01, -3.4D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.247980 9 C py
158
-0.205135 18 O pz
0.170771 5 C s
53 Occ=2.000000D+00 E=-8.072951D-01
MO Center= -1.8D+00, -2.6D+00, 2.5D-01, r^2= 7.5D+00
------------ ------------------- ------------ --------------0.248863 4 C s
105
-0.229731 12 C s
-0.199827 2 C s
101
-0.181868 12 C s
0.172038 4 C s
11
-0.166211 2 C s
0.157952 21 O py
54 Occ=2.000000D+00 E=-7.996701D-01
MO Center= 2.2D-01, 2.3D+00, -6.1D-01, r^2= 7.4D+00
------------ ------------------- ------------ --------------0.283493 18 O py
77
-0.217502 9 C pz
0.200474 10 C pz
161
0.195961 18 O py
0.186691 8 C s
228
-0.168359 26 N px
-0.153638 9 C py
Vector
55 Occ=2.000000D+00 E=-7.841213D-01
MO Center= 4.8D-01, -7.9D-01, 2.2D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------237
0.213214 27 N px
Vector
56 Occ=2.000000D+00 E=-7.738666D-01
MO Center= 5.7D-01, -2.0D-01, 3.4D-02, r^2= 1.2D+01
----- ------------ ------------------- ------------ ---------------
237
Vector
Bfn.
----228
230
210
232
Vector
Bfn.
----220
96
156
218
0.200444 27 N px
57 Occ=2.000000D+00 E=-7.686762D-01
MO Center= 4.1D-01, 3.2D+00, 4.4D-01, r^2= 5.3D+00
------------ ------------------- ------------ ---------------0.201388 26 N px
84
0.199413 10 C px
-0.185136 26 N pz
57
0.172537 7 C px
-0.163881 24 O px
211
0.157592 24 O py
-0.152516 26 N px
58 Occ=2.000000D+00 E=-7.434574D-01
MO Center= -2.2D-02, 3.7D+00, 4.3D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.205761 25 C py
222
0.184532 25 C s
-0.154525 11 C s
168
-0.154896 19 O s
0.152568 18 O px
93
-0.150663 11 C px
0.150575 25 C s
Vector
59 Occ=2.000000D+00 E=-7.337992D-01
MO Center= -3.3D-01, -3.8D-01, 3.4D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------59
0.176406 7 C pz
158
0.151278 18 O pz
Vector
Bfn.
----156
158
Vector
Bfn.
----211
156
Vector
Bfn.
----139
143
Vector
Bfn.
----156
160
Vector
Bfn.
----156
230
60 Occ=2.000000D+00 E=-7.313759D-01
MO Center= 3.0D-02, 7.3D-01, -2.1D-02, r^2= 8.3D+00
------------ ------------------- ------------ ---------------0.200168 18 O px
48
0.197953 6 C px
-0.157850 18 O pz
59
-0.157016 7 C pz
61 Occ=2.000000D+00 E=-7.198690D-01
MO Center= 1.8D-01, 2.7D+00, 1.5D-01, r^2= 1.0D+01
------------ ------------------- ------------ ---------------0.159406 24 O py
59
0.153669 7 C pz
-0.151696 18 O px
62 Occ=2.000000D+00 E=-7.001573D-01
MO Center= 2.1D-02, -4.4D-01, 5.7D-02, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.220964 16 O py
49
-0.188124 6 C py
0.154968 16 O py
63 Occ=2.000000D+00 E=-6.919394D-01
MO Center= 3.9D-01, 1.5D+00, -1.1D+00, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.241695 18 O px
194
0.191066 22 O pz
0.180666 18 O px
129
-0.168807 15 C px
64 Occ=2.000000D+00 E=-6.851458D-01
MO Center= 3.2D-01, 3.4D+00, -3.7D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.195967 18 O px
221
0.171004 25 C pz
0.155308 26 N pz
160
0.151179 18 O px
Vector
65 Occ=2.000000D+00 E=-6.741132D-01
MO Center= 7.9D-01, 3.6D-02, -5.6D-02, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------194
0.165033 22 O pz
Vector
66 Occ=2.000000D+00 E=-6.662027D-01
MO Center= 5.1D-01, 5.7D-01, -2.4D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------68
0.159865 8 C pz
95
-0.157385 11 C pz
Vector
67 Occ=2.000000D+00 E=-6.500477D-01
MO Center= -9.9D-01, -4.3D-01, 1.0D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------140
0.169386 16 O pz
Vector
Bfn.
----175
165
Vector
Bfn.
----165
168
Vector
Bfn.
----201
23
68 Occ=2.000000D+00 E=-6.472407D-01
MO Center= 6.6D-01, 5.8D-01, 2.6D-01, r^2= 2.0D+01
------------ ------------------- ------------ ---------------0.172270 20 O py
111
0.171295 13 C px
-0.170347 19 O px
219
0.152474 25 C px
69 Occ=2.000000D+00 E=-6.451957D-01
MO Center= 2.8D-01, 1.9D+00, 1.4D-01, r^2= 2.0D+01
------------ ------------------- ------------ --------------0.228892 19 O px
219
-0.191725 25 C px
-0.160676 19 O s
70 Occ=2.000000D+00 E=-6.366673D-01
MO Center= 2.5D-01, -4.9D-01, 6.8D-01, r^2= 1.6D+01
------------ ------------------- ------------ --------------0.187825 23 O px
84
0.154870 10 C px
0.153632 3 C pz
Vector
71 Occ=2.000000D+00 E=-6.317004D-01
MO Center= 1.5D-01, -3.1D-01, 9.4D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------201
0.173005 23 O px
Vector
Bfn.
----192
130
Vector
Bfn.
----184
131
250
72 Occ=2.000000D+00 E=-6.293995D-01
MO Center= -2.9D-01, 7.5D-01, -1.2D+00, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.208085 22 O px
184
-0.186977 21 O py
0.181531 15 C py
158
0.169766 18 O pz
73 Occ=2.000000D+00 E=-6.192874D-01
MO Center= -9.8D-01, -3.6D-01, -1.0D+00, r^2= 1.6D+01
------------ ------------------- ------------ --------------0.261960 21 O py
192
0.192392 22 O px
-0.164911 15 C pz
188
0.157113 21 O py
0.150935 31 H s
Vector
Bfn.
----93
288
74 Occ=2.000000D+00 E=-6.140175D-01
MO Center= 9.6D-02, 4.2D+00, 1.0D+00, r^2= 1.7D+01
------------ ------------------- ------------ --------------0.244495 11 C px
94
-0.214101 11 C py
0.196680 50 H s
289
0.156532 50 H s
Vector
75 Occ=2.000000D+00 E=-6.078881D-01
MO Center= 6.8D-01, -5.4D-01, -1.9D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------192
0.157736 22 O px
130
0.156571 15 C py
Vector
Bfn.
----211
66
Vector
Bfn.
----122
252
76 Occ=2.000000D+00 E=-6.024502D-01
MO Center= 5.5D-01, 3.2D-01, -9.3D-02, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.184019 24 O py
210
0.165575 24 O px
0.160839 8 C px
77 Occ=2.000000D+00 E=-5.920330D-01
MO Center= 1.4D+00, -1.9D+00, -4.4D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.196217 14 C pz
121
-0.174144 14 C py
0.153950 32 H s
Vector
78 Occ=2.000000D+00 E=-5.913884D-01
MO Center= 3.8D-02, 4.7D-01, -4.0D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------158
-0.159769 18 O pz
Vector
79 Occ=2.000000D+00 E=-5.769779D-01
MO Center= -2.0D-03, 4.8D-01, 1.1D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------140
-0.153289 16 O pz
66
0.152495 8 C px
Vector
Bfn.
----167
212
Vector
Bfn.
----14
203
Vector
Bfn.
----149
138
80 Occ=2.000000D+00 E=-5.706490D-01
MO Center= 2.8D-01, 2.4D+00, 4.8D-01, r^2= 2.1D+01
------------ ------------------- ------------ --------------0.180696 19 O pz
158
-0.167077 18 O pz
0.163933 24 O pz
95
-0.152696 11 C pz
81 Occ=2.000000D+00 E=-5.628717D-01
MO Center= -6.7D-02, -1.9D+00, 6.4D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.196701 2 C pz
138
-0.185142 16 O px
0.165069 23 O pz
82 Occ=2.000000D+00 E=-5.552507D-01
MO Center= -5.5D-01, -1.4D+00, -3.8D-01, r^2= 1.1D+01
------------ ------------------- ------------ ---------------0.181922 17 O pz
104
0.165641 12 C pz
-0.159636 16 O px
Vector
Bfn.
----103
183
142
Vector
Bfn.
----138
148
Vector
Bfn.
----212
174
112
Vector
Bfn.
----212
120
Vector
Bfn.
----120
23
Vector
Bfn.
----194
183
Vector
Bfn.
----103
138
Vector
Bfn.
----202
239
175
83 Occ=2.000000D+00 E=-5.527744D-01
MO Center= -1.1D+00, -8.2D-01, -2.9D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.209274 12 C py
48
0.194936 6 C px
0.186625 21 O px
138
-0.183392 16 O px
-0.153158 16 O px
84 Occ=2.000000D+00 E=-5.498804D-01
MO Center= -7.4D-01, -1.9D+00, 7.8D-02, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.196381 16 O px
142
0.168147 16 O px
0.154749 17 O py
85 Occ=2.000000D+00 E=-5.385384D-01
MO Center= 1.6D+00, -1.3D+00, 1.3D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.269318 24 O pz
216
0.220030 24 O pz
0.215049 20 O px
175
0.192679 20 O py
-0.181053 13 C py
121
0.153470 14 C py
86 Occ=2.000000D+00 E=-5.350368D-01
MO Center= 1.2D+00, -3.6D-01, 3.7D-02, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.367164 24 O pz
216
0.301692 24 O pz
-0.175698 14 C px
87 Occ=2.000000D+00 E=-5.270830D-01
MO Center= 8.4D-01, -2.2D+00, -5.8D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.201354 14 C px
194
0.188707 22 O pz
0.156358 3 C pz
88 Occ=2.000000D+00 E=-5.157625D-01
MO Center= 4.0D-01, -1.3D+00, -9.8D-01, r^2= 8.6D+00
------------ ------------------- ------------ --------------0.219576 22 O pz
198
0.171359 22 O pz
-0.154491 21 O px
147
-0.152490 17 O px
89 Occ=2.000000D+00 E=-5.101654D-01
MO Center= -1.3D+00, -2.5D+00, 2.4D-01, r^2= 8.7D+00
------------ ------------------- ------------ --------------0.204976 12 C py
202
0.177328 23 O py
0.169336 16 O px
24
-0.154941 3 C s
90 Occ=2.000000D+00 E=-4.965340D-01
MO Center= 1.2D+00, -3.1D+00, -4.2D-02, r^2= 8.1D+00
------------ ------------------- ------------ --------------0.191208 23 O py
176
-0.169390 20 O pz
-0.162514 27 N pz
122
0.160107 14 C pz
0.155392 20 O py
Vector
Bfn.
----166
231
96
224
Vector
Bfn.
----193
197
196
144
Vector
Bfn.
----140
144
68
60
Vector
Bfn.
----193
4
192
Vector
Bfn.
----234
167
228
165
Vector
Bfn.
----202
153
33
206
6
Vector
Bfn.
----149
32
91 Occ=2.000000D+00 E=-4.920460D-01
MO Center= -7.0D-01, 5.7D+00, 5.3D-01, r^2= 3.1D+00
------------ ------------------- ------------ --------------0.545147 19 O py
170
0.406780 19 O py
0.330057 26 N s
233
0.185265 26 N py
-0.178559 11 C s
222
-0.168768 25 C s
0.161052 25 C py
167
0.152957 19 O pz
92 Occ=2.000000D+00 E=-4.811782D-01
MO Center= 2.8D-01, -6.9D-01, -1.2D+00, r^2= 8.5D+00
------------ ------------------- ------------ --------------0.283233 22 O py
192
0.251158 22 O px
0.229406 22 O py
140
-0.205328 16 O pz
0.197782 22 O px
69
-0.175029 8 C s
-0.171811 16 O pz
93 Occ=2.000000D+00 E=-4.737728D-01
MO Center= 2.5D-01, -3.3D-02, -5.4D-01, r^2= 8.9D+00
------------ ------------------- ------------ --------------0.281423 16 O pz
193
0.263539 22 O py
0.232090 16 O pz
197
0.215608 22 O py
0.181962 8 C pz
194
0.157700 22 O pz
-0.153509 7 C s
50
-0.150314 6 C pz
94 Occ=2.000000D+00 E=-4.712785D-01
MO Center= -1.1D-01, -1.2D+00, -3.0D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.270576 22 O py
197
0.222417 22 O py
0.165004 1 C py
202
-0.156730 23 O py
0.151549 22 O px
95 Occ=2.000000D+00 E=-4.689429D-01
MO Center= -2.8D-01, 3.5D+00, 4.6D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.345460 26 N pz
230
0.339871 26 N pz
-0.293541 19 O pz
171
-0.237347 19 O pz
-0.177042 26 N px
232
-0.177311 26 N px
0.166766 19 O px
96 Occ=2.000000D+00 E=-4.623664D-01
MO Center= -1.1D+00, -2.5D+00, 2.0D-01, r^2= 7.5D+00
------------ ------------------- ------------ --------------0.221005 23 O py
149
0.219881 17 O pz
0.187808 17 O pz
31
0.179267 4 C py
-0.178088 4 C s
148
-0.177368 17 O py
0.173648 23 O py
147
-0.161481 17 O px
0.154910 1 C s
152
-0.154469 17 O py
97 Occ=2.000000D+00 E=-4.403757D-01
MO Center= -1.8D+00, -2.6D+00, 1.7D-01, r^2= 6.8D+00
------------ ------------------- ------------ ---------------0.241088 17 O pz
183
0.234398 21 O px
0.229192 4 C pz
202
0.218994 23 O py
153
206
4
Vector
Bfn.
----24
183
187
148
12
Vector
Bfn.
----148
183
207
185
176
-0.204229 17 O pz
0.184606 23 O py
0.174362 1 C py
187
102
0.195033 21 O px
-0.175556 12 C px
98 Occ=2.000000D+00 E=-4.245095D-01
MO Center= -1.5D+00, -2.6D+00, 4.6D-01, r^2= 6.6D+00
------------ ------------------- ------------ --------------0.251236 3 C s
147
-0.242894 17 O px
0.226132 21 O px
151
-0.202969 17 O px
0.193134 21 O px
203
0.186340 23 O pz
0.180131 17 O py
21
-0.174004 3 C px
0.167751 2 C px
207
0.156420 23 O pz
99 Occ=2.000000D+00 E=-4.148757D-01
MO Center= -1.3D+00, -2.9D+00, 4.0D-01, r^2= 8.2D+00
------------ ------------------- ------------ --------------0.257929 17 O py
203
0.235856 23 O pz
-0.223075 21 O px
152
0.218623 17 O py
0.189218 23 O pz
187
-0.185021 21 O px
0.177162 21 O pz
202
0.165524 23 O py
0.160935 20 O pz
Vector 100 Occ=2.000000D+00 E=-4.011427D-01

MO Center= -1.4D+00, -2.9D+00, 4.0D-01, r^2= 7.8D+00
----- ------------ ------------------- ------------ --------------185
0.254125 21 O pz
189
0.218214 21 O pz
203
0.196189 23 O pz
104
-0.192062 12 C pz
12
0.164318 2 C px
22
-0.163371 3 C py
207
0.162540 23 O pz
Vector 101 Occ=2.000000D+00 E=-3.980808D-01
MO Center= 1.3D+00, -2.4D+00, -9.2D-02, r^2= 8.1D+00
----- ------------ ------------------- ------------ --------------174
0.334319 20 O px
176
-0.292736 20 O pz
240
0.271894 27 N s
178
0.252865 20 O px
180
-0.218638 20 O pz
123
-0.191758 14 C s
175
-0.190560 20 O py
185
0.186899 21 O pz
241
0.184731 27 N px
189
0.157975 21 O pz
Vector 102 Occ=2.000000D+00 E=-3.884788D-01
MO Center= -2.1D-01, -3.2D+00, 1.0D+00, r^2= 7.7D+00
----- ------------ ------------------- ------------ --------------203
0.360033 23 O pz
207
0.299232 23 O pz
176
-0.229346 20 O pz
14
-0.191767 2 C pz
180
-0.181622 20 O pz
185
-0.181648 21 O pz
189
-0.155961 21 O pz
Vector 103 Occ=2.000000D+00 E=-3.573028D-01
MO Center= 1.1D+00, -2.6D+00, 4.3D-01, r^2= 3.7D+00
----- ------------ ------------------- ------------ --------------243
0.308465 27 N pz
239
0.291173 27 N pz
242
-0.278937 27 N py
238
-0.275199 27 N py
176
-0.210966 20 O pz
180
-0.189928 20 O pz
174
-0.181990 20 O px
175
0.175507 20 O py
178
-0.158185 20 O px
Vector 104 Occ=2.000000D+00 E=-1.730270D-01

MO Center= -1.6D+00, -3.5D+00, 9.0D-01, r^2= 2.5D+00
----- ------------ ------------------- ------------ --------------9
0.373016 1 C pz
5
0.345464 1 C pz
7
-0.341437 1 C px
3
-0.313123 1 C px
293
-0.244962 52 H s
263
-0.220130 37 H s
6
-0.187687 1 C s
105
0.160698 12 C s
24
0.155063 3 C s
Vector 105 Occ=0.000000D+00 E=-1.786600D-02
MO Center= 2.9D-02, 3.4D+00, -1.3D+00, r^2= 2.0D+00
----- ------------ ------------------- ------------ --------------79
0.632866 9 C px
75
0.479768 9 C px
160
-0.400047 18 O px
156
-0.318049 18 O px
231
-0.254504 26 N s
291
0.205198 51 H s
60
-0.188986 7 C s
90
0.170200 10 C pz
Vector 106 Occ=0.000000D+00 E= 1.166404D-01
MO Center= -1.5D-01, 5.8D+00, 8.6D-01, r^2= 2.9D+00
----- ------------ ------------------- ------------ --------------225
0.533160 25 C pz
287
-0.494807 49 H s
285
0.474737 48 H s
221
0.398601 25 C pz
78
-0.378276 9 C s
171
-0.361024 19 O pz
223
-0.313105 25 C px
234
-0.281646 26 N pz
167
-0.250709 19 O pz
99
0.240763 11 C pz
Vector 107 Occ=0.000000D+00 E= 1.425967D-01
MO Center= 3.1D-01, 1.6D+00, -1.2D+00, r^2= 5.4D+00
----- ------------ ------------------- ------------ --------------159
0.948347 18 O s
71
-0.642167 8 C py
78
-0.459941 9 C s
81
0.428229 9 C pz
60
0.420672 7 C s
141
-0.407060 16 O s
291
-0.397066 51 H s
265
0.379443 38 H s
67
-0.339546 8 C py
281
-0.340235 46 H s
Vector 108 Occ=0.000000D+00 E= 1.597759D-01
MO Center= -7.0D-01, 2.6D+00, 2.2D-02, r^2= 7.3D+00
----- ------------ ------------------- ------------ --------------291
1.094179 51 H s
265
0.887058 38 H s
60
-0.877135 7 C s
87
-0.806925 10 C s
281
0.806992 46 H s
275
0.795877 43 H s
51
-0.634466 6 C s
88
0.563706 10 C px
80
-0.536116 9 C py
52
0.377939 6 C px
Vector 109 Occ=0.000000D+00 E= 1.763644D-01
MO Center= 1.3D+00, 4.1D+00, 1.2D+00, r^2= 8.2D+00
----- ------------ ------------------- ------------ --------------96
1.221163 11 C s
283
-1.052455 47 H s
231
0.947379 26 N s
289
-0.850809 50 H s
213
0.652874 24 O s
285
-0.489014 48 H s
279
-0.476346 45 H s
287
-0.445797 49 H s
61
-0.355181 7 C px
232
0.327336 26 N px
Vector 110 Occ=0.000000D+00 E= 1.920490D-01

MO Center= -1.8D-01, 3.6D+00, -1.1D+00, r^2= 8.3D+00
----- ------------ ------------------- ------------ --------------265
1.767848 38 H s
78
-1.276066 9 C s
80
-0.948996 9 C py
275
-0.561520 43 H s
291
-0.459025 51 H s
87
0.453134 10 C s
88
-0.373628 10 C px
54
-0.346510 6 C pz
52
-0.341108 6 C px
96
-0.334544 11 C s
Vector 111 Occ=0.000000D+00 E= 1.994751D-01
MO Center= 1.4D+00, 1.0D+00, 2.5D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------96
0.915822 11 C s
273
0.793532 42 H s
279
0.663132 45 H s
275
-0.622987 43 H s
289
-0.616509 50 H s
213
-0.589748 24 O s
69
-0.504656 8 C s
70
-0.423788 8 C px
87
0.396326 10 C s
287
-0.379872 49 H s
Vector 112 Occ=0.000000D+00 E= 2.110824D-01
MO Center= 1.7D+00, -1.3D+00, 9.0D-02, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------69
0.577538 8 C s
213
0.518615 24 O s
255
0.477348 33 H s
279
-0.462012 45 H s
96
-0.456325 11 C s
273
-0.453858 42 H s
42
-0.445771 5 C s
253
-0.441932 32 H s
60
-0.425837 7 C s
117
0.380452 13 C pz
Vector 113 Occ=0.000000D+00 E= 2.195597D-01
MO Center= -1.2D+00, 8.8D-01, -4.8D-02, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------275
1.309867 43 H s
281
-1.003526 46 H s
52
0.921731 6 C px
60
0.785749 7 C s
51
-0.743825 6 C s
251
0.647603 31 H s
132
-0.595028 15 C s
69
-0.564897 8 C s
63
0.547378 7 C pz
273
0.491637 42 H s
Vector 114 Occ=0.000000D+00 E= 2.236588D-01
MO Center= -2.3D-01, 3.6D+00, 1.0D+00, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------96
1.486121 11 C s
87
1.115702 10 C s
291
-1.069857 51 H s
287
-0.888822 49 H s
285
-0.866078 48 H s
281
0.856213 46 H s
277
0.715927 44 H s
222
-0.662115 25 C s
78
-0.630550 9 C s
42
-0.605402 5 C s
Vector 115 Occ=0.000000D+00 E= 2.306724D-01
MO Center= 9.1D-02, 3.8D+00, 7.1D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------87
1.550579 10 C s
96
-0.885455 11 C s
285
0.866939 48 H s
287
0.771049 49 H s
291
-0.728118 51 H s
78
-0.649254 9 C s
289
-0.637101 50 H s
283
-0.595681 47 H s
97
0.569770 11 C px
232
0.510585 26 N px
Vector 116 Occ=0.000000D+00 E= 2.432743D-01

MO Center= 8.4D-01, -8.8D-01, -3.5D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------123
1.049056 14 C s
253
-0.713583 32 H s
132
0.681333 15 C s
87
-0.562073 10 C s
60
0.535606 7 C s
195
0.520300 22 O s
267
-0.484427 39 H s
261
-0.461925 36 H s
269
-0.458776 40 H s
277
-0.453426 44 H s
Vector 117 Occ=0.000000D+00 E= 2.478693D-01
MO Center= 4.9D-01, 3.8D-01, -7.2D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------273
0.959149 42 H s
123
0.814470 14 C s
51
-0.708758 6 C s
269
-0.619663 40 H s
78
0.595693 9 C s
42
-0.544935 5 C s
255
-0.544317 33 H s
70
-0.531220 8 C px
277
0.516946 44 H s
265
-0.510862 38 H s
Vector 118 Occ=0.000000D+00 E= 2.588479D-01
MO Center= 2.5D-01, 2.3D+00, -1.1D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------87
1.045976 10 C s
69
0.839460 8 C s
62
-0.766560 7 C py
132
-0.753479 15 C s
88
0.731890 10 C px
271
0.711546 41 H s
81
-0.695719 9 C pz
289
0.685782 50 H s
53
-0.670642 6 C py
159
-0.645075 18 O s
Vector 119 Occ=0.000000D+00 E= 2.625580D-01
MO Center= 4.6D-01, -1.4D+00, 1.0D+00, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------261
0.928883 36 H s
132
0.837618 15 C s
281
-0.822326 46 H s
271
-0.686443 41 H s
204
-0.648449 23 O s
295
0.624517 53 H s
15
-0.521089 2 C s
269
-0.503986 40 H s
289
0.450692 50 H s
69
0.446878 8 C s
Vector 120 Occ=0.000000D+00 E= 2.653423D-01
MO Center= 6.4D-01, -1.2D+00, -8.3D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------132
1.239120 15 C s
271
-1.166580 41 H s
123
-0.810067 14 C s
24
0.783412 3 C s
295
-0.756142 53 H s
269
-0.597554 40 H s
15
0.546976 2 C s
135
-0.503187 15 C pz
54
0.456107 6 C pz
253
0.451020 32 H s
Vector 121 Occ=0.000000D+00 E= 2.752778D-01
MO Center= -5.3D-01, -1.7D-01, 3.9D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------60
0.727361 7 C s
271
-0.655901 41 H s
281
-0.612068 46 H s
293
0.605286 52 H s
291
0.601838 51 H s
33
-0.597392 4 C s
277
0.561702 44 H s
42
-0.539577 5 C s
78
-0.488768 9 C s
204
0.475502 23 O s
Vector 122 Occ=0.000000D+00 E= 2.799465D-01

MO Center= 4.6D-01, 4.0D+00, 6.2D-01, r^2= 2.2D+01
----- ------------ ------------------- ------------ --------------287
1.328628 49 H s
285
-1.025914 48 H s
99
-0.976357 11 C pz
97
0.629564 11 C px
273
-0.595954 42 H s
123
0.583370 14 C s
69
0.573806 8 C s
271
-0.530610 41 H s
87
0.467473 10 C s
277
-0.408626 44 H s
Vector 123 Occ=0.000000D+00 E= 2.823089D-01
MO Center= 4.4D-01, 3.2D+00, 3.8D-01, r^2= 2.2D+01
----- ------------ ------------------- ------------ --------------285
1.089633 48 H s
287
-0.971080 49 H s
99
0.768699 11 C pz
273
-0.726019 42 H s
69
0.701477 8 C s
97
-0.609757 11 C px
123
0.607143 14 C s
89
-0.572994 10 C py
60
-0.518312 7 C s
81
-0.494470 9 C pz
Vector 124 Occ=0.000000D+00 E= 2.886391D-01
MO Center= 6.2D-01, 1.6D+00, 6.1D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------289
0.966872 50 H s
281
0.854551 46 H s
283
-0.840407 47 H s
123
0.713351 14 C s
96
-0.691254 11 C s
69
-0.678254 8 C s
273
0.659001 42 H s
63
-0.538801 7 C pz
98
0.518384 11 C py
51
0.493312 6 C s
Vector 125 Occ=0.000000D+00 E= 2.935123D-01
MO Center= -4.5D-01, 1.2D-01, 2.8D-01, r^2= 2.2D+01
----- ------------ ------------------- ------------ --------------283
-0.770614 47 H s
231
0.738256 26 N s
289
0.719414 50 H s
123
-0.616501 14 C s
96
-0.610612 11 C s
251
-0.514559 31 H s
247
0.499925 29 H s
245
0.468115 28 H s
279
0.452985 45 H s
35
0.437045 4 C py
Vector 126 Occ=0.000000D+00 E= 2.955660D-01
MO Center= -5.6D-01, -1.1D+00, -2.6D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------249
0.939837 30 H s
69
0.760122 8 C s
105
-0.682267 12 C s
279
0.637676 45 H s
132
-0.607302 15 C s
259
0.478480 35 H s
283
-0.477824 47 H s
150
0.460595 17 O s
289
0.461409 50 H s
106
-0.441610 12 C px
Vector 127 Occ=0.000000D+00 E= 3.055786D-01
MO Center= -1.1D+00, -1.1D+00, -3.7D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------249
0.770908 30 H s
263
0.748041 37 H s
271
-0.745678 41 H s
275
0.674511 43 H s
269
0.606922 40 H s
135
-0.584743 15 C pz
251
-0.577952 31 H s
52
0.548291 6 C px
69
-0.480607 8 C s
277
0.466599 44 H s
Vector 128 Occ=0.000000D+00 E= 3.083483D-01

MO Center= -7.0D-01, -5.1D-01, -1.1D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------247
-0.893380 29 H s
105
0.854610 12 C s
69
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61
0.588628 7 C px
96
-0.550790 11 C s
51
0.541776 6 C s
123
-0.519000 14 C s
70
0.486840 8 C px
289
0.487920 50 H s
245
-0.485169 28 H s
Vector 129 Occ=0.000000D+00 E= 3.159496D-01
MO Center= 5.4D-01, -2.4D-01, -1.7D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------51
1.460771 6 C s
78
1.127827 9 C s
60
-0.895802 7 C s
257
0.857186 34 H s
222
0.782307 25 C s
87
-0.734949 10 C s
90
0.658741 10 C pz
253
-0.624476 32 H s
63
0.604233 7 C pz
24
0.592110 3 C s
Vector 130 Occ=0.000000D+00 E= 3.199811D-01
MO Center= -5.9D-01, -1.3D+00, 1.6D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------123
-0.963277 14 C s
78
0.918755 9 C s
33
0.811862 4 C s
293
-0.788724 52 H s
90
0.756017 10 C pz
24
-0.679667 3 C s
51
0.617864 6 C s
87
-0.568113 10 C s
253
0.564781 32 H s
295
0.551038 53 H s
Vector 131 Occ=0.000000D+00 E= 3.236725D-01
MO Center= 1.2D+00, -1.5D+00, -6.7D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------257
1.492483 34 H s
124
-0.860144 14 C px
60
0.745557 7 C s
105
0.724810 12 C s
78
-0.707941 9 C s
222
-0.666299 25 C s
54
-0.622028 6 C pz
90
-0.566980 10 C pz
33
0.559666 4 C s
253
-0.509149 32 H s
Vector 132 Occ=0.000000D+00 E= 3.300205D-01
MO Center= -2.9D-01, -1.5D-02, -1.9D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------132
1.228944 15 C s
69
-1.008368 8 C s
61
0.754515 7 C px
78
0.742443 9 C s
269
-0.661273 40 H s
295
0.655945 53 H s
24
-0.627844 3 C s
87
0.602893 10 C s
62
-0.567197 7 C py
247
0.557385 29 H s
Vector 133 Occ=0.000000D+00 E= 3.347599D-01
MO Center= 3.1D-01, -1.9D-01, -3.7D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------89
0.782540 10 C py
54
0.741649 6 C pz
62
0.678513 7 C py
293
-0.641727 52 H s
275
0.626805 43 H s
271
0.555097 41 H s
135
0.547246 15 C pz
267
0.542174 39 H s
257
0.508706 34 H s
195
-0.491897 22 O s
Vector 134 Occ=0.000000D+00 E= 3.429657D-01

MO Center= -8.2D-01, -6.8D-01, 3.6D-01, r^2= 2.5D+01
----- ------------ ------------------- ------------ --------------222
1.505304 25 C s
105
1.130603 12 C s
247
-1.107608 29 H s
263
-0.775749 37 H s
98
0.671515 11 C py
96
-0.639816 11 C s
255
-0.615226 33 H s
123
0.606752 14 C s
24
-0.586731 3 C s
90
0.580861 10 C pz
Vector 135 Occ=0.000000D+00 E= 3.470102D-01
MO Center= 2.6D-01, -7.7D-01, 3.5D-01, r^2= 2.2D+01
----- ------------ ------------------- ------------ --------------222
1.158617 25 C s
295
-0.842381 53 H s
96
-0.804709 11 C s
15
-0.733225 2 C s
255
0.728919 33 H s
27
0.670448 3 C pz
98
0.665315 11 C py
253
-0.583235 32 H s
126
0.568917 14 C pz
223
0.559846 25 C px
Vector 136 Occ=0.000000D+00 E= 3.490970D-01
MO Center= 2.9D-01, 1.5D+00, 3.6D-01, r^2= 2.8D+01
----- ------------ ------------------- ------------ --------------222
1.839180 25 C s
96
-1.103748 11 C s
123
-1.023348 14 C s
98
1.013050 11 C py
132
-0.856599 15 C s
223
0.746990 25 C px
99
0.670958 11 C pz
259
-0.674296 35 H s
78
-0.648134 9 C s
97
0.568453 11 C px
Vector 137 Occ=0.000000D+00 E= 3.549154D-01
MO Center= 1.2D+00, -2.9D+00, -6.7D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------255
-1.250607 33 H s
253
1.219308 32 H s
125
0.830810 14 C py
126
-0.770219 14 C pz
42
-0.611663 5 C s
277
0.600106 44 H s
53
0.436873 6 C py
295
-0.435741 53 H s
72
-0.422282 8 C pz
293
-0.422894 52 H s
Vector 138 Occ=0.000000D+00 E= 3.736392D-01
MO Center= 2.3D-01, -1.3D+00, 6.3D-02, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------295
0.991651 53 H s
24
-0.921641 3 C s
263
-0.864415 37 H s
72
-0.852660 8 C pz
15
0.845300 2 C s
134
-0.809874 15 C py
269
-0.715700 40 H s
255
0.572248 33 H s
126
0.552479 14 C pz
43
0.531385 5 C px
Vector 139 Occ=0.000000D+00 E= 3.789007D-01
MO Center= -6.1D-01, -2.2D+00, 7.1D-02, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------132
1.065986 15 C s
249
1.056213 30 H s
263
-0.973729 37 H s
277
0.955247 44 H s
123
-0.781740 14 C s
259
-0.779041 35 H s
105
-0.773746 12 C s
15
0.728450 2 C s
33
0.700998 4 C s
42
-0.703924 5 C s
Vector 140 Occ=0.000000D+00 E= 3.815825D-01

MO Center= 1.9D-01, 1.8D+00, -4.2D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------222
1.602199 25 C s
132
1.317153 15 C s
71
1.238713 8 C py
60
1.208619 7 C s
53
-1.043847 6 C py
87
-0.923615 10 C s
135
0.893815 15 C pz
69
-0.884626 8 C s
168
-0.842360 19 O s
72
0.665989 8 C pz
Vector 141 Occ=0.000000D+00 E= 3.889865D-01
MO Center= 2.0D-01, 6.1D-01, -1.5D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------69
1.528419 8 C s
81
1.016630 9 C pz
90
0.895953 10 C pz
132
-0.875419 15 C s
223
-0.859491 25 C px
168
-0.786038 19 O s
61
0.779530 7 C px
240
0.697035 27 N s
27
0.679100 3 C pz
295
-0.667229 53 H s
Vector 142 Occ=0.000000D+00 E= 3.922605D-01
MO Center= 1.7D-01, -5.2D-01, 3.5D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------240
1.100055 27 N s
61
-0.929014 7 C px
24
-0.890590 3 C s
89
0.778933 10 C py
27
0.680825 3 C pz
69
-0.675841 8 C s
114
-0.646432 13 C s
43
0.630904 5 C px
150
0.623566 17 O s
168
0.625101 19 O s
Vector 143 Occ=0.000000D+00 E= 3.984263D-01
MO Center= 4.1D-02, -2.6D-02, -5.8D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------53
0.955239 6 C py
90
-0.891745 10 C pz
51
0.854513 6 C s
132
-0.825933 15 C s
24
-0.757558 3 C s
63
0.760081 7 C pz
61
0.705995 7 C px
134
0.680973 15 C py
133
-0.620067 15 C px
78
-0.590329 9 C s
Vector 144 Occ=0.000000D+00 E= 4.100689D-01
MO Center= -1.5D+00, -3.0D+00, 5.4D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------245
1.634557 28 H s
6
-1.437700 1 C s
247
-0.764206 29 H s
51
0.754893 6 C s
90
-0.753048 10 C pz
62
0.733132 7 C py
8
0.715221 1 C py
105
0.613507 12 C s
15
0.584248 2 C s
25
0.518989 3 C px
Vector 145 Occ=0.000000D+00 E= 4.131970D-01
MO Center= -1.4D+00, -2.3D+00, -5.4D-03, r^2= 9.1D+00
----- ------------ ------------------- ------------ --------------15
1.174911 2 C s
249
-1.023882 30 H s
25
0.935770 3 C px
247
0.767784 29 H s
107
0.760235 12 C py
105
0.738884 12 C s
36
0.598445 4 C pz
108
-0.535074 12 C pz
44
-0.513650 5 C py
53
-0.501512 6 C py
Vector 146 Occ=0.000000D+00 E= 4.259237D-01

MO Center= 3.3D-01, -1.6D+00, -2.1D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------114
1.720225 13 C s
62
-1.109960 7 C py
54
-0.946687 6 C pz
240
-0.943425 27 N s
90
0.896625 10 C pz
126
-0.877903 14 C pz
123
-0.788727 14 C s
125
-0.746504 14 C py
51
-0.657423 6 C s
116
-0.647569 13 C py
Vector 147 Occ=0.000000D+00 E= 4.310178D-01
MO Center= -8.3D-03, 1.6D+00, -6.9D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------60
2.011410 7 C s
89
1.540713 10 C py
80
-1.242005 9 C py
78
1.111968 9 C s
87
-1.111937 10 C s
159
-1.069660 18 O s
63
-0.960943 7 C pz
133
-0.815605 15 C px
62
0.745082 7 C py
224
0.732575 25 C py
Vector 148 Occ=0.000000D+00 E= 4.419560D-01
MO Center= -1.8D+00, -1.6D+00, -2.9D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------293
1.004219 52 H s
105
0.999111 12 C s
114
0.825648 13 C s
35
-0.778526 4 C py
106
-0.767207 12 C px
107
0.740075 12 C py
62
-0.721891 7 C py
34
0.669173 4 C px
54
-0.631134 6 C pz
60
-0.617093 7 C s
Vector 149 Occ=0.000000D+00 E= 4.516526D-01
MO Center= -1.7D-01, -1.0D+00, 7.3D-02, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------51
1.864221 6 C s
24
-1.642292 3 C s
114
1.310382 13 C s
52
1.129303 6 C px
78
-0.963420 9 C s
42
0.957246 5 C s
90
-0.951103 10 C pz
62
0.903746 7 C py
60
-0.890169 7 C s
245
-0.739531 28 H s
Vector 150 Occ=0.000000D+00 E= 4.555777D-01
MO Center= 4.1D-01, -1.6D+00, -4.6D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------114
1.396556 13 C s
123
-1.070554 14 C s
54
0.900599 6 C pz
25
-0.861462 3 C px
125
-0.850120 14 C py
259
0.808045 35 H s
269
0.811859 40 H s
117
-0.762293 13 C pz
116
-0.751025 13 C py
126
-0.718930 14 C pz
Vector 151 Occ=0.000000D+00 E= 4.671396D-01
MO Center= -3.5D-01, -2.6D+00, 1.3D+00, r^2= 9.8D+00
----- ------------ ------------------- ------------ --------------26
-1.080253 3 C py
18
1.033564 2 C pz
44
-0.939712 5 C py
245
0.886804 28 H s
42
0.833698 5 C s
24
-0.793505 3 C s
7
0.748164 1 C px
261
-0.740910 36 H s
43
0.649563 5 C px
8
0.634570 1 C py
Vector 152 Occ=0.000000D+00 E= 4.825369D-01

MO Center= -4.2D-01, 2.7D+00, 5.1D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------87
2.513055 10 C s
223
-1.631604 25 C px
168
-1.585674 19 O s
231
-1.342959 26 N s
96
1.125379 11 C s
225
-1.068081 25 C pz
232
1.031756 26 N px
222
0.990067 25 C s
81
-0.941835 9 C pz
62
-0.871352 7 C py
Vector 153 Occ=0.000000D+00 E= 4.934464D-01
MO Center= -1.3D+00, -1.7D+00, 2.1D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------108
-1.243702 12 C pz
51
1.224129 6 C s
36
-1.139985 4 C pz
33
1.076658 4 C s
16
-1.039432 2 C px
15
-0.953215 2 C s
105
-0.879375 12 C s
52
0.821310 6 C px
34
-0.811981 4 C px
69
-0.798105 8 C s
Vector 154 Occ=0.000000D+00 E= 5.168563D-01
MO Center= -5.7D-02, -5.4D-01, 6.4D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------42
1.831598 5 C s
51
-1.648233 6 C s
26
-1.494483 3 C py
43
1.269734 5 C px
69
1.020292 8 C s
52
-0.936062 6 C px
72
0.895951 8 C pz
24
-0.878449 3 C s
224
0.878481 25 C py
25
0.778363 3 C px
-----------------------------------------------------------write
read
awrite
aread
wait
-------------------calls:
6139
9
0
55242
55242
data(b): 3.22e+09 4.72e+06 0.00e+00 2.90e+10
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 = 0.03334897 y =
0.07257822 z = -0.03249877

-----------------17698.217775853172
-564.002156400668
10.013143798523
-564.002156400668
6220.311664982557
-63.426332261659
10.013143798523
-63.426332261659
18937.063250842584

-------------------------------------Atom
----------1 C
6
Charge
-----6.44
Shell Charges
------------------------------------------------------2.00 0.61 2.09 0.59 1.17
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
C
C
C
C
C
C
C
C
C
C
C
C
C
C
O
O
O
O
O
O
O
O
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
6
6
6
6
6
6
6
6
6
6
6
6
6
6
8
8
8
8
8
8
8
8
8
6
7
7
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5.80
6.03
5.95
5.46
5.93
5.84
5.90
5.49
6.10
6.53
5.93
5.26
6.53
5.97
8.75
8.76
8.60
8.63
8.70
8.78
8.77
8.76
8.78
5.24
7.89
7.81
0.87
0.82
0.83
0.61
0.81
0.80
0.80
0.59
0.62
0.90
0.68
0.53
0.75
0.79
0.71
0.76
0.86
0.52
0.76
0.55
0.77
0.77
0.82
0.69
0.90
0.82
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
0.53
0.55
0.55
0.51
0.53
0.53
0.53
0.48
0.52
0.55
0.53
0.46
0.54
0.54
0.53
0.54
0.56
0.47
0.54
0.48
0.52
0.52
0.54
0.52
0.55
0.54
0.65
0.64
0.67
0.68
0.65
0.65
0.68
0.77
0.64
0.65
0.67
0.74
0.65
0.66
0.87
0.88
0.90
0.90
0.89
0.89
0.89
0.89
0.88
0.75
0.74
0.74
0.34
0.27
0.28
0.10
0.28
0.27
0.27
0.11
0.10
0.35
0.15
0.07
0.21
0.24
0.18
0.23
0.30
0.06
0.22
0.06
0.25
0.24
0.28
0.18
0.35
0.27
1.93
2.03
1.91
1.91
2.03
2.00
1.91
1.86
2.07
2.12
2.01
1.94
2.12
2.02
2.87
2.86
2.88
2.84
2.86
2.88
2.87
2.88
2.89
1.91
2.54
2.56
0.61
0.67
0.64
0.48
0.63
0.63
0.67
0.40
0.67
0.74
0.59
0.24
0.73
0.64
1.09
1.09
1.05
1.08
1.09
1.04
1.05
1.04
1.05
0.25
0.93
0.90
0.61
0.69
0.73
0.39
0.63
0.56
0.63
0.46
0.72
1.02
0.66
0.35
1.04
0.65
1.92
1.94
1.78
1.80
1.86
1.97
1.96
1.95
1.95
0.34
1.69
1.62

-----------------------------------------------L
0
x y z
- - 0 0 0
total
----0.000000
open
---0.000000
nuclear
------208.000000
1
1
1
1 0 0
0 1 0
0 0 1
2
2
2
2
2
2
2
1
1
0
0
0
0
1
0
2
1
0
0
0
1
0
1
2
1.736899
7.171467
0.176608
0.000000
0.000000
0.000000
6.620735
10.991711
-4.683658
-147.945293
-2.995700
0.472666
-115.661502
10.106055
-121.735222
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
2034.538655
322.833598
-10.573139
8255.831395
96.367525
1385.644631
6139 records with
0 large values

-----------------------
wavefunction
RHF

atom
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
O
O
O
O
O
O
O
O
O
C
N
N
H
H
H
H
H
H
x
-3.243503
-1.275206
0.638921
-4.505672
-0.935760
-0.232955
0.434118
1.156020
-0.036722
-0.366706
1.228252
-5.881583
4.200573
5.115006
0.763250
0.849496
-2.562449
0.395339
-2.181881
5.521382
-7.661014
3.107247
0.018453
3.115265
-0.139059
0.969868
1.895089
-4.077641
-6.944379
-4.515378
-7.076378
5.136098
3.894766
coordinates
y
z
-7.039757 1.864653
-6.379820 3.764506
-4.533191 2.471650
-4.995590 0.550549
-2.362527 1.441896
1.819885 -0.373815
3.950195 1.452371
2.159964 -2.842984
6.685266 -2.437062
6.507799 0.368286
12.903843 3.143029
-5.756478 -1.838055
-5.558683 -0.345199
-7.461344 -2.243585
0.161472 -4.890900
-0.463307 0.493031
-3.017741 -0.505567
4.836896 -3.833978
11.220950 0.627167
-3.722671 0.260921
-3.836907 -2.666723
-1.233164 -4.840797
-8.683711 4.512090
4.046664 1.784126
10.882728 1.702407
8.560020 1.564715
-5.947942 0.518316
-8.887101 1.897756
-7.453597 -1.498482
-6.098960 -3.303797
-2.260283 -2.029171
-9.335782 -1.425212
-7.467882 -3.886206
x
-0.008318
-0.002427
0.008264
0.011308
-0.015436
-0.010262
0.000310
0.009926
0.004042
-0.002678
0.000804
0.007989
-0.006408
-0.005320
-0.012153
0.016867
-0.003654
-0.002106
-0.005890
-0.006643
-0.010579
0.006962
0.000761
0.005659
0.002325
-0.003394
0.015742
-0.000920
0.003212
-0.001095
0.004264
0.000972
0.000545
gradient
y
0.000631
0.006488
-0.000250
0.004343
0.000713
0.000000
-0.006472
-0.006930
0.001042
0.002683
0.003011
0.005360
0.003838
0.000544
-0.006881
-0.002011
-0.006082
-0.003895
-0.001719
-0.010355
0.002875
0.008562
-0.005585
0.018869
0.000427
0.001734
0.003421
-0.001843
0.001324
0.000240
-0.004124
0.000847
0.001043
z
0.003464
-0.002162
0.002015
0.010645
0.004618
0.005898
0.004417
0.007427
0.002485
-0.003468
0.001114
-0.001462
0.011849
0.001687
-0.004836
-0.009328
-0.012624
0.002242
-0.002369
-0.003262
-0.006666
-0.035158
0.000934
0.002788
0.001311
-0.001807
-0.004232
-0.000533
0.001077
0.000980
0.005136
0.000947
-0.000059
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
7.003765
0.779219
1.711831
-1.848646
-0.314109
3.547508
-0.899742
0.583079
3.149451
-2.248781
-1.981303
3.728830
-0.508629
2.643159
1.607008
0.022426
2.985873
-2.385076
-5.759686
2.004238
-6.964117
-7.318351
-8.374788
-5.451640
8.485420
-1.690926
-0.959431
1.019330
2.399810
1.695299
-1.489974
2.321203
3.683845
8.137448
14.476067
13.570806
12.236153
6.769578
-3.695886
-3.717712
-2.831551
-0.185979
5.036219
5.539231
-3.343647
-3.056452
-4.551278
-6.723020
-2.576229
-0.663461
2.979563
1.908133
3.236339
2.351344
1.893260
4.653165
3.937989
0.654799
1.590968
3.762205
0.000468
-0.001226
0.000949
0.003543
-0.001010
0.005021
-0.004020
-0.004563
-0.001257
0.001259
0.000153
-0.005363
-0.000880
0.007246
0.000480
-0.000020
0.000041
0.000561
-0.002895
-0.001154
0.000321
-0.002349
0.000997
-0.000655
0.001405
-0.000431
0.005885
-0.001948
-0.002370
0.003722
-0.002055
-0.012331
0.002051
-0.002472
-0.000567
-0.000726
-0.000690
-0.001073
-0.003460
0.004901
-0.000194
-0.004349
-0.002377
0.001019
0.000732
0.039436
-0.004785
0.001816
-0.000992
-0.000249
-0.001554
-0.004569
-0.003581
0.002780
-0.000625
0.000486
-0.000115
-0.000701
-0.004450
-0.000799
---------------------------------------| Time | 1-e(secs) | 2-e(secs) |

---------------------------------------| CPU |
0.37 |
82.44 |
---------------------------------------| WALL |
0.37 |
82.33 |
---------------------------------------Step
Energy
Delta E Gmax
Grms
Xrms
Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- -------@
6 -1402.81765813 -1.4D-02 0.03842 0.00341 0.06611 0.32620 9220.8
Z-matrix (autoz)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
Type
Name
I
J
K
L
M
Value
Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ---------Stretch
1
2
1.48916
0.00082
Stretch
1
4
1.44907 -0.00101
Stretch
1
28
1.07275
0.00205
Stretch
2
3
1.56492 -0.00153
Stretch
2
23
1.45310
0.00426
Stretch
2
37
1.10242 -0.00040
Stretch
3
5
1.52011
0.00099
Stretch
3
27
1.43903 -0.00118
Stretch
3
53
1.08380
0.00068
Stretch
4
12
1.51325 -0.00255
Stretch
4
17
1.57010 -0.00467
Stretch
4
52
1.10296 -0.00264
Stretch
5
16
1.46788
0.00420
Stretch
5
17
1.38681
0.00342
Stretch
5
44
1.08693 -0.00211
Stretch
6
7
1.52621
0.00074
Stretch
6
8
1.50994 -0.00480
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
6
6
7
7
7
8
8
8
9
9
9
10
10
11
11
11
11
12
12
12
13
13
13
14
14
14
15
15
15
19
21
22
23
24
25
26
27
1
1
1
1
1
1
2
2
2
2
2
2
3
3
3
3
3
3
3
4
4
4
4
16
43
10
24
46
15
18
42
10
18
38
26
51
25
48
49
50
21
29
30
14
20
27
32
33
34
22
40
41
25
31
39
36
45
26
47
35
2
2
2
4
4
4
1
1
3
3
3
23
2
2
5
5
5
27
27
1
12
12
12
3
23
37
12
17
52
4
28
5
27
53
36
23
37
16
17
44
13
35
28
21
29
30
1.41361
1.07970
1.52985
1.43053
1.07701
1.52842
1.56324
1.07182
1.49771
1.24717
1.07664
1.44238
1.08764
1.49953
1.08155
1.08182
1.08022
1.45286
1.07477
1.07570
1.50236
1.23909
1.31896
1.08238
1.08284
1.07936
1.44358
1.07637
1.07477
1.23466
0.95164
1.00226
0.95218
0.97130
1.36397
1.00366
1.00672
107.69870
108.45492
119.14931
115.08668
111.50354
120.21606
118.11934
119.37215
105.88816
106.74760
113.86845
112.24836
109.75490
105.80619
106.69017
114.69072
109.37058
126.50430
111.69929
119.89707
112.20499
109.53957
108.88909
0.00125
-0.00144
-0.00059
0.00031
-0.00300
0.00010
-0.00097
-0.00165
-0.00344
0.00221
0.00105
0.00037
-0.00079
0.00180
0.00004
0.00013
0.00022
0.00368
-0.00261
-0.00148
-0.00451
-0.01271
-0.01954
-0.00039
-0.00028
0.00057
0.00622
-0.00076
-0.00206
0.00600
-0.00041
0.03842
0.00037
0.00949
0.00072
0.00810
0.00402
0.00012
-0.00006
0.00066
0.00159
0.00316
-0.00038
-0.00055
0.00077
-0.00156
-0.00030
0.00064
-0.00121
-0.00052
-0.00061
-0.00075
0.00062
-0.00101
-0.00089
0.00168
0.00001
-0.00071
-0.00072
0.00010
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
4
5
5
5
6
6
6
6
6
6
7
7
7
7
7
7
7
8
8
8
8
8
8
9
9
10
10
10
10
10
10
11
11
12
12
12
13
13
13
13
14
14
15
15
15
16
16
16
17
17
18
18
19
20
21
21
22
22
23
24
17
3
3
16
7
7
7
8
8
8
6
6
6
10
10
10
24
6
6
15
15
15
18
10
10
7
7
9
9
26
26
25
25
4
4
21
14
14
14
27
13
13
8
8
22
5
5
6
4
5
8
9
25
13
12
12
15
15
2
7
5
27
53
6
10
24
46
15
18
42
8
16
43
9
26
51
45
16
43
22
40
41
9
26
51
24
46
18
38
25
47
19
26
17
52
31
32
33
34
35
20
27
18
42
39
17
44
43
52
44
42
38
26
27
29
30
40
41
37
46
107.97950
112.88295
106.88445
115.81091
110.60649
109.47886
110.56129
117.70420
105.83991
112.28627
110.32262
109.39747
111.31543
113.25732
111.44795
109.41613
107.83524
100.68580
111.43032
102.93642
111.96846
111.06407
123.99072
109.31112
104.16292
106.80902
108.43039
124.03486
118.76752
119.40373
116.54590
123.59860
117.53533
101.25483
107.06076
107.17316
110.48383
110.29403
109.12541
121.78872
121.12392
115.14580
110.74049
108.00835
109.91308
108.44940
107.02751
113.21717
98.97745
110.27682
100.97057
117.05199
118.86209
123.67853
107.18965
109.61860
114.68999
107.98243
105.75735
110.88604
-0.00269
0.00144
0.00000
-0.00848
0.00042
-0.00085
0.00005
-0.00005
-0.00094
0.00074
0.00096
0.00113
-0.00072
-0.00066
0.00051
-0.00023
-0.00941
-0.00276
0.00013
-0.01658
0.00261
0.00481
0.00091
0.00013
0.00019
0.00004
-0.00055
-0.00081
-0.00038
-0.00256
0.00092
0.00144
0.00001
-0.00528
-0.00119
-0.00705
-0.00046
-0.00009
-0.00016
-0.00078
0.00056
-0.00176
0.00123
-0.00113
-0.00834
-0.00020
0.00061
0.00118
0.00124
0.00071
0.00027
0.00114
-0.00144
0.00119
0.00045
0.00084
0.00810
0.00482
0.00031
0.00090
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
25
25
25
25
26
27
29
32
32
33
40
48
48
49
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
4
4
4
4
4
5
5
5
5
5
5
5
5
5
6
6
6
6
6
6
6
6
6
11
11
11
26
10
3
12
14
14
14
15
11
11
11
2
2
2
2
4
4
4
4
1
1
1
3
3
3
3
3
2
2
2
5
5
27
27
1
1
12
17
17
3
3
3
3
16
16
16
17
17
7
7
7
7
8
8
8
8
16
48
49
50
47
51
53
30
33
34
34
41
49
50
50
3
3
3
23
12
12
12
17
4
4
4
5
5
5
27
27
1
1
23
16
17
13
13
2
2
21
5
5
2
2
27
27
6
6
6
4
4
10
10
10
24
15
15
15
18
5
5
27
53
36
21
29
30
5
12
17
52
16
17
44
13
35
4
28
36
6
4
14
20
23
37
31
16
44
23
37
13
35
7
8
43
12
52
9
26
51
45
22
40
41
9
17
109.09958
108.88254
112.34296
123.93015
108.93253
110.59932
109.35764
108.92917
109.21927
108.75825
108.11058
108.06126
109.27983
109.08073
54.54878
-65.97230
171.68871
152.01670
163.81550
44.89592
-74.65327
-49.96786
162.79336
48.20683
-66.85151
173.32441
-66.57786
57.89071
-151.47276
29.52846
-51.68858
146.63755
34.60474
-175.17261
62.33605
175.09683
-7.49895
-170.40798
68.66640
25.64762
-178.54654
-61.65231
172.43193
-73.89288
92.59449
-86.40429
110.21272
-133.61033
-14.56357
-172.85913
77.61171
-36.27338
-160.02360
79.43988
-41.09020
-105.96680
17.73015
138.69785
34.00086
60.78915
-0.00021
-0.00005
-0.00055
0.00164
0.00005
-0.00022
0.00005
0.00076
0.00003
-0.00007
-0.00360
0.00054
0.00020
0.00012
-0.00031
-0.00103
-0.00096
-0.00109
-0.00147
-0.00111
-0.00080
-0.00067
-0.00214
0.00140
-0.00262
-0.00011
-0.00051
0.00008
0.00064
0.00036
0.00037
-0.00039
-0.00091
0.00321
0.00040
0.00027
0.00007
0.00095
0.00011
-0.00036
-0.00031
0.00071
-0.00059
-0.00080
0.00193
0.00166
0.00156
0.00173
0.00078
-0.00095
0.00123
0.00048
0.00040
0.00017
0.00129
-0.00091
-0.00029
0.00028
0.00043
0.00304
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
6
7
7
7
7
7
7
7
8
8
8
8
8
8
9
9
9
9
9
9
10
10
10
10
10
11
12
13
14
15
15
16
16
16
16
16
16
17
17
17
17
17
17
18
18
18
18
18
18
19
19
19
19
20
20
20
20
21
22
23
16
6
6
6
10
10
10
10
6
6
6
15
18
18
10
10
10
10
18
18
7
7
7
26
26
25
4
27
13
8
8
5
5
6
6
6
6
4
4
4
4
5
5
8
8
8
8
9
9
25
25
25
25
13
13
13
13
12
15
2
5
8
8
8
9
9
26
26
7
7
7
22
9
9
7
7
26
26
8
8
6
6
24
25
25
26
1
3
27
6
6
3
3
7
7
8
8
1
12
12
12
3
3
6
15
15
15
10
10
11
11
11
26
14
14
14
27
4
8
1
44
15
18
42
18
38
25
47
10
24
46
39
10
38
24
46
25
47
15
42
16
43
45
11
19
47
28
53
35
16
43
27
53
24
46
18
42
28
21
29
30
27
53
43
22
40
41
26
51
48
49
50
47
32
33
34
35
52
42
28
-58.17439
178.67611
-56.93800
52.33504
12.48617
-172.03688
-152.13532
24.03563
61.61146
-55.82080
-178.27046
48.38088
-11.94689
172.50485
82.78758
-157.65951
81.90642
-101.92263
162.62325
-83.16324
171.49057
-62.63438
-160.88048
175.21056
-5.48930
-0.66058
-35.63197
-27.10320
-5.99762
63.18945
-57.14418
-70.23125
51.58498
54.05830
-68.39135
-172.42465
-63.15161
-150.21850
-75.79757
165.28285
45.73366
49.86649
171.68271
67.24171
132.12890
-104.17415
16.79355
137.39880
-106.30561
-58.42494
59.29782
-179.76384
178.63957
122.28161
-117.23060
2.18394
171.40660
27.35240
22.43013
27.91815
0.00197
-0.00067
0.00015
0.00030
0.00034
-0.00031
0.00027
0.00028
0.00104
0.00125
0.00066
-0.00288
-0.00020
0.00050
-0.00029
0.00050
0.00066
0.00066
0.00052
-0.00015
-0.00115
0.00069
0.00123
0.00033
0.00053
0.00037
-0.00123
0.00111
0.00059
-0.00094
-0.00081
-0.00066
-0.00003
-0.00093
-0.00152
-0.00012
0.00002
0.00231
-0.00031
0.00005
0.00036
-0.00106
-0.00044
0.00001
-0.00064
-0.00001
0.00056
0.00064
0.00085
-0.00036
0.00013
-0.00010
0.00057
-0.00030
0.00029
0.00005
0.00039
-0.00121
-0.00096
0.00019
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
23
23
24
24
24
25
26
26
26
26
26
27
27
27
27
27
28
28
29
29
30
30
35
36
37
38
39
39
40
41
42
43
44
45
46
47
ao basis
functions
atoms
closed shells
open shells
charge
wavefunction
input vectors
output vectors
use symmetry
symmetry adapt
=
=
=
=
=
=
=
=
=
=
=
2
2
7
7
7
26
10
10
25
25
25
3
3
13
13
13
1
1
12
12
12
12
27
23
2
9
22
22
15
15
8
6
5
24
7
26
3
3
6
10
10
10
7
9
11
11
11
2
5
14
14
14
2
4
4
21
4
21
3
2
3
10
15
15
8
8
6
7
3
7
10
10
27
53
43
26
51
51
46
38
48
49
50
37
44
32
33
34
37
52
52
31
52
31
53
37
53
51
40
41
42
42
43
46
53
46
51
51
51.91086
-70.42813
179.93336
-40.96264
-161.49917
-31.31533
78.59028
-47.12425
120.83920
-121.43804
-0.49970
165.58605
174.33506
-60.24167
60.24611
179.66065
-93.00746
94.72316
-91.56719
145.94021
148.88362
-95.46488
153.89802
-79.10190
43.24705
69.17133
-73.49363
165.91435
146.12708
-92.90521
176.51475
57.48370
-63.84872
81.16550
-41.94625
144.85562
-0.00131
-0.00124
0.00091
-0.00036
-0.00060
0.00034
0.00043
-0.00002
-0.00017
0.00033
0.00009
-0.00152
-0.00047
-0.00047
0.00012
-0.00012
-0.00066
-0.00171
-0.00085
-0.00137
-0.00054
-0.00060
0.00083
-0.00012
-0.00144
0.00020
0.00074
-0.00342
-0.00034
0.00023
0.00015
0.00032
0.00016
0.00137
0.00019
0.00034
1 eval= 2.4D-02 step= 3.2D-01 new= 3.0D-01

NWChem SCF Module
-----------------
"ao basis"
295
53
104
0
0.00
RHF
./NoName.movecs
./NoName.movecs
F
F

-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ ---------------------
C
O
N
H
6-31G
6-31G
6-31G
6-31G
9222.5s
5
5
5
2
9
9
9
2
3s2p
3s2p
3s2p
2s
9222.7s

:
1.000E-04
30
1.000E-07
---------------------------------------------Integral file
= ./NoName.aoints.0
= 65536
=
0
=
16
64

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1402.8000834281 4.68D-01 4.07D-02 2612.8
2
-1402.8254861504 3.90D-02 4.95D-03 2625.3
3
-1402.8257438585 9.92D-04 1.98D-04 2645.3
4
-1402.8257441635 7.73D-06 8.61D-07 2669.1
Final RHF results
-----------------Total SCF
One-electron
Two-electron
Nuclear repulsion
energy
energy
energy
energy
= -1402.825744163524
= -7550.937855096136
= 3318.960179197741
= 2829.151931734872
Time for solution =

Final eigenvalues
----------------1
131.9s
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
-20.7673
-20.6288
-20.6070
-20.5957
-20.5669
-20.5336
-20.5136
-20.5051
-20.5048
-15.6666
-15.5544
-11.5042
-11.4367
-11.3914
-11.3912
-11.3772
-11.3638
-11.3481
-11.3433
-11.3205
-11.2903
-11.2502
-11.2488
-11.2462
-11.2323
-11.2167
-11.0790
-1.6074
-1.4738
-1.4598
-1.4313
-1.3837
-1.3651
-1.3401
-1.3258
-1.3197
-1.3157
-1.2155
-1.1681
-1.1611
-1.0741
-1.0432
-1.0258
-1.0103
-0.9868
-0.9683
-0.9468
-0.8962
-0.8850
-0.8583
-0.8488
-0.8401
-0.8079
-0.7987
-0.7845
-0.7747
-0.7703
-0.7437
-0.7334
-0.7307
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
-0.7204
-0.7029
-0.6956
-0.6844
-0.6769
-0.6677
-0.6494
-0.6464
-0.6450
-0.6375
-0.6345
-0.6319
-0.6226
-0.6136
-0.6092
-0.6009
-0.5916
-0.5893
-0.5770
-0.5707
-0.5632
-0.5535
-0.5508
-0.5452
-0.5373
-0.5357
-0.5284
-0.5153
-0.5089
-0.4959
-0.4906
-0.4775
-0.4718
-0.4709
-0.4669
-0.4600
-0.4388
-0.4219
-0.4138
-0.4003
-0.3987
-0.3889
-0.3562
-0.1725
-0.0157
0.1193
0.1414
0.1619
0.1797
0.1943
0.1982
0.2085
0.2227
0.2252
-------------------------------------
Vector
29 Occ=2.000000D+00 E=-1.473820D+00
MO Center= -4.8D-01, 5.4D+00, 5.0D-01, r^2= 2.2D+00

----- ------------ --------------168
0.386020 19 O s
218
0.249691 25 C s
Vector
Bfn.
----213
141
Vector
Bfn.
----141
137
Vector
Bfn.
----195
190
Vector
Bfn.
----177
110
Vector
Bfn.
----150
186
182
137
Vector
Bfn.
----231
168
83
Vector
Bfn.
----186
204
181
Vector

----- ------------ --------------164
0.353075 19 O s
163
-0.164029 19 O s
30 Occ=2.000000D+00 E=-1.459820D+00
MO Center= 6.9D-01, 1.4D+00, 6.0D-01, r^2= 4.2D+00
------------ ------------------- ------------ --------------0.342039 24 O s
209
0.303097 24 O s
0.292106 16 O s
137
0.243850 16 O s
31 Occ=2.000000D+00 E=-1.431301D+00
MO Center= 5.7D-01, 6.4D-01, 5.4D-01, r^2= 3.6D+00
------------ ------------------- ------------ --------------0.353029 16 O s
213
-0.322857 24 O s
0.290163 16 O s
209
-0.287146 24 O s
32 Occ=2.000000D+00 E=-1.383706D+00
MO Center= 1.5D+00, -6.9D-01, -2.4D+00, r^2= 9.8D-01
------------ ------------------- ------------ --------------0.484023 22 O s
191
0.432794 22 O s
-0.200795 22 O s
33 Occ=2.000000D+00 E=-1.365117D+00
MO Center= 2.4D+00, -2.3D+00, -2.4D-02, r^2= 1.3D+00
------------ ------------------- ------------ --------------0.416999 20 O s
173
0.369842 20 O s
0.256988 13 C s
172
-0.172351 20 O s
34 Occ=2.000000D+00 E=-1.340102D+00
MO Center= -1.5D+00, -1.5D+00, -1.4D-01, r^2= 3.7D+00
------------ ------------------- ------------ --------------0.409627 17 O s
146
0.338640 17 O s
0.198750 21 O s
141
-0.197281 16 O s
0.182641 21 O s
145
-0.160245 17 O s
-0.150185 16 O s
35 Occ=2.000000D+00 E=-1.325831D+00
MO Center= 1.4D-01, 4.5D+00, 6.0D-01, r^2= 2.2D+00
------------ ------------------- ------------ --------------0.416073 26 N s
227
0.329047 26 N s
-0.221270 19 O s
164
-0.200485 19 O s
0.180358 10 C s
226
-0.162951 26 N s
36 Occ=2.000000D+00 E=-1.319742D+00
MO Center= -2.6D+00, -2.5D+00, -2.1D-01, r^2= 7.6D+00
------------ ------------------- ------------ --------------0.402963 21 O s
182
0.359389 21 O s
-0.242304 23 O s
200
-0.214995 23 O s
-0.166620 21 O s
37 Occ=2.000000D+00 E=-1.315663D+00
MO Center= -7.0D-01, -3.6D+00, 1.5D+00, r^2= 6.4D+00

----- ------------ --------------204
0.420684 23 O s
186
0.206794 21 O s
150
-0.173321 17 O s
Vector
Bfn.
----240
177
235
Vector
Bfn.
----83
56
213
60
Vector
Bfn.
----65
69
Vector
Bfn.
----96
91

----- ------------ --------------200
0.373816 23 O s
182
0.181856 21 O s
199
-0.173442 23 O s
38 Occ=2.000000D+00 E=-1.215530D+00
MO Center= 1.2D+00, -2.9D+00, 3.4D-01, r^2= 2.0D+00
------------ ------------------- ------------ --------------0.420341 27 N s
236
0.347575 27 N s
-0.215760 20 O s
173
-0.190535 20 O s
-0.170667 27 N s
111
-0.161367 13 C px
39 Occ=2.000000D+00 E=-1.168134D+00
MO Center= 1.7D-01, 2.5D+00, 8.0D-02, r^2= 5.0D+00
------------ ------------------- ------------ --------------0.184223 10 C s
87
0.180922 10 C s
0.171490 7 C s
231
-0.160654 26 N s
-0.157085 24 O s
47
0.153264 6 C s
0.153224 7 C s
141
-0.151637 16 O s
40 Occ=2.000000D+00 E=-1.161130D+00
MO Center= 3.3D-01, 2.3D+00, -1.0D+00, r^2= 5.2D+00
------------ ------------------- ------------ --------------0.244151 8 C s
74
-0.223634 9 C s
0.208189 8 C s
157
-0.182884 18 O py
41 Occ=2.000000D+00 E=-1.074078D+00
MO Center= 4.1D-01, 5.4D+00, 1.0D+00, r^2= 7.5D+00
------------ ------------------- ------------ --------------0.310912 11 C s
92
0.306461 11 C s
-0.161135 11 C s
Vector
42 Occ=2.000000D+00 E=-1.043241D+00
MO Center= 5.9D-01, -1.7D+00, 4.8D-01, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------20
0.209143 3 C s
24
0.205750 3 C s
Vector
Bfn.
----60
74
56
Vector
Bfn.
----29
101
Vector
43 Occ=2.000000D+00 E=-1.025835D+00
MO Center= 2.6D-01, 1.7D+00, -4.9D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.223524 7 C s
132
-0.177795 15 C s
-0.169246 9 C s
128
-0.165011 15 C s
0.156575 7 C s
44 Occ=2.000000D+00 E=-1.010268D+00
MO Center= -1.7D+00, -1.8D+00, 1.2D-01, r^2= 8.5D+00
------------ ------------------- ------------ --------------0.243751 4 C s
33
0.218753 4 C s
0.167681 12 C s
2
0.156360 1 C s
45 Occ=2.000000D+00 E=-9.867512D-01
MO Center= 1.1D+00, -1.6D+00, -5.8D-01, r^2= 1.4D+01

----- ------------ --------------123
0.263582 14 C s
51
-0.165001 6 C s
Vector
Bfn.
----51
119
Vector
Bfn.
----132
60
77
Vector
Bfn.
----15
101
229
Vector
Bfn.
----228
282
Vector
Bfn.
----51
60
66
Vector
Bfn.
----158
162
Vector
Bfn.
----76
150
38
Vector

----- ------------ --------------119
0.251822 14 C s
46 Occ=2.000000D+00 E=-9.682664D-01
MO Center= 3.7D-01, -6.6D-01, -2.1D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.193921 6 C s
123
0.194456 14 C s
0.180473 14 C s
141
-0.151993 16 O s
47 Occ=2.000000D+00 E=-9.468080D-01
MO Center= 5.1D-01, 1.2D+00, -1.5D+00, r^2= 5.5D+00
------------ ------------------- ------------ --------------0.277446 15 C s
128
0.254527 15 C s
0.195264 7 C s
157
0.186753 18 O py
-0.166186 9 C pz
48 Occ=2.000000D+00 E=-8.962260D-01
MO Center= -1.1D+00, -9.7D-01, 5.8D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.209220 2 C s
105
-0.201395 12 C s
-0.187373 12 C s
11
0.158836 2 C s
-0.156742 26 N py
49 Occ=2.000000D+00 E=-8.850063D-01
MO Center= 6.6D-02, 2.9D+00, 3.9D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.231587 26 N px
229
-0.193081 26 N py
0.162551 47 H s
84
0.154811 10 C px
50 Occ=2.000000D+00 E=-8.582672D-01
MO Center= 3.1D-01, 2.0D+00, -6.2D-01, r^2= 6.3D+00
------------ ------------------- ------------ --------------0.220282 6 C s
69
-0.214817 8 C s
-0.203207 7 C s
76
-0.179077 9 C py
-0.173573 8 C px
51 Occ=2.000000D+00 E=-8.488206D-01
MO Center= 5.1D-02, 1.5D+00, -4.9D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.283834 18 O pz
76
-0.226800 9 C py
0.156071 18 O pz
52 Occ=2.000000D+00 E=-8.401113D-01
MO Center= 4.0D-04, -1.7D-01, -5.6D-02, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.201309 9 C py
42
0.192836 5 C s
-0.156689 17 O s
158
-0.155775 18 O pz
0.152545 5 C s
53 Occ=2.000000D+00 E=-8.078832D-01
MO Center= -1.8D+00, -2.6D+00, 3.2D-01, r^2= 7.3D+00

----- ------------ --------------33
0.249875 4 C s
15
-0.201061 2 C s
29
0.175325 4 C s
184
0.166477 21 O py
Vector
Bfn.
----157
86
69
76

----- ------------ --------------105
-0.224217 12 C s
101
-0.180013 12 C s
11
-0.168402 2 C s
54 Occ=2.000000D+00 E=-7.986937D-01
MO Center= 2.9D-01, 2.3D+00, -6.4D-01, r^2= 7.5D+00
------------ ------------------- ------------ --------------0.282053 18 O py
77
-0.216262 9 C pz
0.197104 10 C pz
161
0.195903 18 O py
0.183193 8 C s
228
-0.173925 26 N px
-0.151806 9 C py
Vector
55 Occ=2.000000D+00 E=-7.845283D-01
MO Center= 5.2D-01, -3.1D-01, 2.5D-02, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------237
0.185925 27 N px
Vector
56 Occ=2.000000D+00 E=-7.747267D-01
MO Center= 6.4D-01, -7.2D-01, 8.3D-02, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------237
0.213515 27 N px
Vector
Bfn.
----230
84
210
Vector
Bfn.
----220
168
96
93
57 Occ=2.000000D+00 E=-7.703147D-01
MO Center= 4.0D-01, 3.1D+00, 4.6D-01, r^2= 5.9D+00
------------ ------------------- ------------ --------------0.198243 26 N pz
228
0.193015 26 N px
-0.189371 10 C px
57
-0.177156 7 C px
0.159916 24 O px
58 Occ=2.000000D+00 E=-7.437425D-01
MO Center= 7.2D-02, 4.5D+00, 3.9D-01, r^2= 9.2D+00
------------ ------------------- ------------ --------------0.214921 25 C py
222
0.194695 25 C s
-0.169129 19 O s
156
0.166180 18 O px
-0.162698 11 C s
218
0.161430 25 C s
-0.153370 11 C px
167
0.153071 19 O pz
Vector
59 Occ=2.000000D+00 E=-7.334403D-01
MO Center= -2.7D-01, -2.4D-01, 1.6D-01, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------59
0.203567 7 C pz
158
0.172906 18 O pz
Vector
60 Occ=2.000000D+00 E=-7.306575D-01
MO Center= -6.3D-02, 1.5D-01, 1.4D-01, r^2= 9.6D+00
----- ------------ ------------------- ------------ --------------156
0.192603 18 O px
48
-0.161706 6 C px
Vector
61 Occ=2.000000D+00 E=-7.203707D-01
MO Center= 1.5D-01, 2.0D+00, 2.2D-02, r^2= 1.2D+01
----- ------------ --------------211

0.181957 24 O py
Vector
Bfn.
----194
129
Vector
Bfn.
----156
49
Vector
Bfn.
----156
221
----- ------------ ---------------
62 Occ=2.000000D+00 E=-7.029028D-01
MO Center= 4.3D-01, 3.3D-01, -7.1D-01, r^2= 9.7D+00
------------ ------------------- ------------ ---------------0.181288 22 O pz
59
0.174644 7 C pz
0.174645 15 C px
63 Occ=2.000000D+00 E=-6.956025D-01
MO Center= 2.0D-02, 9.7D-01, -3.2D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.206460 18 O px
139
0.192432 16 O py
-0.155139 6 C py
160
0.153388 18 O px
64 Occ=2.000000D+00 E=-6.843831D-01
MO Center= 3.7D-01, 2.8D+00, -5.5D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.205195 18 O px
160
0.157670 18 O px
0.157911 25 C pz
Vector
65 Occ=2.000000D+00 E=-6.769403D-01
MO Center= 5.2D-01, 1.6D+00, 3.2D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------95
0.153919 11 C pz
Vector
66 Occ=2.000000D+00 E=-6.677121D-01
MO Center= 7.8D-01, -6.6D-01, -3.5D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------130
0.150302 15 C py
Vector
Bfn.
----95
184
67 Occ=2.000000D+00 E=-6.494290D-01
MO Center= -4.1D-01, 3.6D-01, 1.5D-01, r^2= 1.8D+01
------------ ------------------- ------------ --------------0.144099 11 C pz
84
0.135421 10 C px
-0.135602 21 O py
140
-0.134818 16 O pz
Vector
68 Occ=2.000000D+00 E=-6.464416D-01
MO Center= -5.9D-02, 4.4D-01, 2.4D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------165
0.171650 19 O px
211
0.152323 24 O py
Vector
69 Occ=2.000000D+00 E=-6.449798D-01
MO Center= 1.6D-01, 9.5D-01, 2.2D-02, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------165
0.194032 19 O px
219
-0.157624 25 C px
Vector
70 Occ=2.000000D+00 E=-6.374759D-01
MO Center= 1.6D-01, -4.3D-01, 7.1D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------201
0.195822 23 O px
23
0.153824 3 C pz
Vector
Bfn.
----192
158
270
71 Occ=2.000000D+00 E=-6.345425D-01
MO Center= 5.8D-02, 1.2D+00, -1.4D+00, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.212274 22 O px
130
0.210952 15 C py
0.188593 18 O pz
131
-0.179985 15 C pz
0.162748 41 H s
Vector
72 Occ=2.000000D+00 E=-6.318825D-01
MO Center= -2.5D-02, -8.3D-02, 9.9D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------201
0.175335 23 O px
Vector
Bfn.
----184
250
Vector
Bfn.
----93
288
73 Occ=2.000000D+00 E=-6.226332D-01
MO Center= -1.6D+00, -9.7D-01, -8.6D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.299964 21 O py
188
0.179199 21 O py
0.171977 31 H s
102
0.150657 12 C px
74 Occ=2.000000D+00 E=-6.136352D-01
MO Center= 2.9D-01, 4.9D+00, 1.2D+00, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.256866 11 C px
94
-0.227890 11 C py
0.210069 50 H s
289
0.166458 50 H s
Vector
75 Occ=2.000000D+00 E=-6.092492D-01
MO Center= 7.6D-01, -4.7D-01, -8.8D-02, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------112
0.148996 13 C py
156
-0.136066 18 O px
Vector
76 Occ=2.000000D+00 E=-6.008694D-01
MO Center= 5.9D-01, -4.4D-01, -1.1D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------211
0.170775 24 O py
210
0.150571 24 O px
Vector
77 Occ=2.000000D+00 E=-5.915522D-01
MO Center= 6.4D-01, -6.9D-01, -3.8D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------122
0.155596 14 C pz
Vector
78 Occ=2.000000D+00 E=-5.892869D-01
MO Center= 1.1D+00, -1.5D-01, -6.3D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------122
-0.148760 14 C pz
121
0.138710 14 C py
Vector
79 Occ=2.000000D+00 E=-5.769646D-01
MO Center= 2.7D-02, -2.8D-01, 1.1D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------211
0.163307 24 O py
Vector
80 Occ=2.000000D+00 E=-5.706720D-01
MO Center= 2.9D-01, 2.3D+00, 4.3D-01, r^2= 2.2D+01

----- ------------ ------------------- ------------ --------------167
0.170070 19 O pz
158
-0.154896 18 O pz
95
-0.151863 11 C pz
Vector
81 Occ=2.000000D+00 E=-5.631949D-01
MO Center= -7.3D-02, -1.4D+00, 4.8D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------14
0.166395 2 C pz
212
-0.152024 24 O pz
Vector
Bfn.
----211
58
Vector
Bfn.
----183
185
Vector
Bfn.
----138
48
Vector
Bfn.
----174
121
112
82 Occ=2.000000D+00 E=-5.534816D-01
MO Center= -3.6D-01, -7.4D-01, -1.6D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.163223 24 O py
149
0.155327 17 O pz
-0.152466 7 C py
83 Occ=2.000000D+00 E=-5.507707D-01
MO Center= -1.9D+00, -2.3D+00, -6.2D-02, r^2= 8.9D+00
------------ ------------------- ------------ --------------0.220908 21 O px
103
0.212300 12 C py
0.173860 21 O pz
187
0.165518 21 O px
84 Occ=2.000000D+00 E=-5.452074D-01
MO Center= 9.2D-02, -1.3D+00, -3.6D-01, r^2= 9.5D+00
------------ ------------------- ------------ --------------0.293109 16 O px
142
0.241671 16 O px
-0.162526 6 C px
85 Occ=2.000000D+00 E=-5.372698D-01
MO Center= 1.5D+00, -2.4D+00, -2.5D-01, r^2= 9.0D+00
------------ ------------------- ------------ --------------0.185831 20 O px
175
0.185261 20 O py
0.175526 14 C py
120
0.168273 14 C px
-0.160681 13 C py
Vector
86 Occ=2.000000D+00 E=-5.356955D-01
MO Center= 1.1D+00, 6.6D-01, 3.9D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------212
0.421471 24 O pz
216
0.347088 24 O pz
Vector
Bfn.
----194
120
238
Vector
87 Occ=2.000000D+00 E=-5.284288D-01
MO Center= 8.4D-01, -2.0D+00, -4.3D-01, r^2= 9.9D+00
------------ ------------------- ------------ --------------0.209757 22 O pz
23
0.174182 3 C pz
0.160917 14 C px
198
0.160176 22 O pz
-0.160127 27 N py
174
-0.153453 20 O px
88 Occ=2.000000D+00 E=-5.152907D-01
MO Center= 4.5D-01, -1.1D+00, -1.0D+00, r^2= 8.6D+00
----- ------------ ------------------- ------------ --------------194
0.247726 22 O pz
198
0.191309 22 O pz
Vector
Bfn.
----138
103
24
Vector
Bfn.
----202
239
175
Vector
Bfn.
----166
231
96
224
Vector
Bfn.
----192
196
69
144
Vector
Bfn.
----193
140
144
Vector
Bfn.
----140
144
234
Vector
Bfn.
----234
167
232
165
89 Occ=2.000000D+00 E=-5.089009D-01
MO Center= -1.3D+00, -2.3D+00, 3.7D-01, r^2= 8.5D+00
------------ ------------------- ------------ --------------0.207281 16 O px
202
0.195558 23 O py
0.192939 12 C py
142
0.177766 16 O px
-0.158175 3 C s
90 Occ=2.000000D+00 E=-4.958702D-01
MO Center= 1.1D+00, -2.9D+00, -1.6D-01, r^2= 8.5D+00
------------ ------------------- ------------ --------------0.188615 23 O py
176
-0.163687 20 O pz
-0.157333 27 N pz
194
-0.155780 22 O pz
0.154661 20 O py
91 Occ=2.000000D+00 E=-4.906043D-01
MO Center= -7.1D-01, 5.8D+00, 4.8D-01, r^2= 2.7D+00
------------ ------------------- ------------ --------------0.549403 19 O py
170
0.410497 19 O py
0.330606 26 N s
233
0.189918 26 N py
-0.180924 11 C s
222
-0.167283 25 C s
0.164917 25 C py
167
0.151771 19 O pz
92 Occ=2.000000D+00 E=-4.775175D-01
MO Center= 4.1D-01, -8.2D-01, -1.3D+00, r^2= 8.7D+00
------------ ------------------- ------------ --------------0.293254 22 O px
193
0.266761 22 O py
0.233572 22 O px
197
0.220720 22 O py
-0.187456 8 C s
140
-0.180875 16 O pz
-0.152005 16 O pz
93 Occ=2.000000D+00 E=-4.718401D-01
MO Center= 2.3D-01, -1.1D+00, -8.4D-01, r^2= 9.7D+00
------------ ------------------- ------------ --------------0.301668 22 O py
197
0.251575 22 O py
0.220738 16 O pz
192
0.207243 22 O px
0.187270 16 O pz
196
0.164810 22 O px
94 Occ=2.000000D+00 E=-4.709146D-01
MO Center= -2.2D-01, -7.9D-01, 3.6D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.214245 16 O pz
202
0.193279 23 O py
0.175219 16 O pz
206
0.153812 23 O py
0.151783 26 N pz
95 Occ=2.000000D+00 E=-4.668588D-01
MO Center= -1.8D-01, 3.9D+00, 4.0D-01, r^2= 9.2D+00
------------ ------------------- ------------ --------------0.338619 26 N pz
230
0.335309 26 N pz
-0.291213 19 O pz
171
-0.235057 19 O pz
-0.207133 26 N px
228
-0.202655 26 N px
0.190625 19 O px
169
0.156757 19 O px
Vector
Bfn.
----149
148
185
153
206
Vector
Bfn.
----149
32
187
202
206
Vector
Bfn.
----24
183
151
12
207
Vector
Bfn.
----203
152
183
187
202
96 Occ=2.000000D+00 E=-4.599548D-01
MO Center= -1.3D+00, -2.4D+00, 1.3D-01, r^2= 7.5D+00
------------ ------------------- ------------ ---------------0.206785 17 O pz
202
-0.206251 23 O py
0.201910 17 O py
33
0.183172 4 C s
-0.179366 21 O pz
152
0.174835 17 O py
-0.175347 17 O pz
31
-0.163895 4 C py
-0.163131 23 O py
147
0.157433 17 O px
97 Occ=2.000000D+00 E=-4.388471D-01
MO Center= -1.9D+00, -2.5D+00, 1.3D-01, r^2= 6.5D+00
------------ ------------------- ------------ --------------0.257075 17 O pz
183
-0.251120 21 O px
-0.222048 4 C pz
153
0.219377 17 O pz
-0.208901 21 O px
4
-0.191826 1 C py
-0.183769 23 O py
102
0.175378 12 C px
-0.156167 23 O py
98 Occ=2.000000D+00 E=-4.218557D-01
MO Center= -1.4D+00, -2.7D+00, 6.2D-01, r^2= 6.7D+00
------------ ------------------- ------------ --------------0.263579 3 C s
147
-0.231698 17 O px
0.216627 21 O px
203
0.197923 23 O pz
-0.192887 17 O px
187
0.186398 21 O px
0.177486 2 C px
21
-0.178053 3 C px
0.166782 23 O pz
25
-0.160896 3 C px
99 Occ=2.000000D+00 E=-4.137645D-01
MO Center= -1.1D+00, -3.0D+00, 5.5D-01, r^2= 8.4D+00
------------ ------------------- ------------ --------------0.261319 23 O pz
148
0.253689 17 O py
0.215035 17 O py
207
0.210684 23 O pz
-0.205312 21 O px
176
0.181952 20 O pz
-0.170785 21 O px
185
0.163709 21 O pz
0.155235 23 O py
Vector 100 Occ=2.000000D+00 E=-4.002888D-01

MO Center= 1.1D+00, -2.4D+00, 2.0D-01, r^2= 7.0D+00
----- ------------ ------------------- ------------ --------------174
0.328084 20 O px
178
0.248790 20 O px
240
0.237346 27 N s
176
-0.226777 20 O pz
175
-0.204495 20 O py
148
0.191365 17 O py
123
-0.170510 14 C s
180
-0.164732 20 O pz
152
0.159576 17 O py
115
0.153302 13 C px
Vector 101 Occ=2.000000D+00 E=-3.987441D-01
MO Center= -1.2D+00, -2.7D+00, -1.0D-01, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------185
0.309990 21 O pz
189
0.265263 21 O pz
176
-0.214953 20 O pz
104
-0.201329 12 C pz
180
-0.166139 20 O pz
12
0.159484 2 C px
241
0.153870 27 N px
174
0.152625 20 O px
32
0.150899 4 C pz
Vector 102 Occ=2.000000D+00 E=-3.889237D-01

MO Center= -5.2D-01, -3.2D+00, 1.0D+00, r^2= 7.5D+00
----- ------------ ------------------- ------------ --------------203
0.361168 23 O pz
207
0.299880 23 O pz
176
-0.202136 20 O pz
185
-0.197596 21 O pz
14
-0.193143 2 C pz
189
-0.169961 21 O pz
180
-0.161847 20 O pz
Vector 103 Occ=2.000000D+00 E=-3.561870D-01
MO Center= 1.1D+00, -2.5D+00, 4.1D-01, r^2= 3.7D+00
----- ------------ ------------------- ------------ --------------243
-0.297115 27 N pz
242
0.285030 27 N py
238
0.281790 27 N py
239
-0.280659 27 N pz
176
0.200922 20 O pz
174
0.190063 20 O px
180
0.182536 20 O pz
175
-0.172275 20 O py
178
0.165615 20 O px
Vector 104 Occ=2.000000D+00 E=-1.724762D-01
MO Center= -1.6D+00, -3.4D+00, 9.1D-01, r^2= 2.5D+00
----- ------------ ------------------- ------------ --------------9
0.377667 1 C pz
5
0.350644 1 C pz
7
-0.336232 1 C px
3
-0.307332 1 C px
293
-0.244285 52 H s
263
-0.219958 37 H s
6
-0.186983 1 C s
24
0.157412 3 C s
105
0.157475 12 C s
259
-0.150257 35 H s
Vector 105 Occ=0.000000D+00 E=-1.570343D-02
MO Center= 8.5D-02, 3.4D+00, -1.3D+00, r^2= 2.0D+00
----- ------------ ------------------- ------------ --------------79
0.628818 9 C px
75
0.476338 9 C px
160
-0.399124 18 O px
156
-0.317034 18 O px
231
-0.258849 26 N s
291
0.203771 51 H s
60
-0.189969 7 C s
90
0.175169 10 C pz
Vector 106 Occ=0.000000D+00 E= 1.193155D-01
MO Center= -1.7D-01, 5.8D+00, 8.2D-01, r^2= 3.0D+00
----- ------------ ------------------- ------------ --------------225
0.512090 25 C pz
287
-0.501220 49 H s
285
0.486152 48 H s
78
-0.396617 9 C s
221
0.381128 25 C pz
171
-0.348077 19 O pz
223
-0.346579 25 C px
234
-0.277730 26 N pz
219
-0.258005 25 C px
99
0.238737 11 C pz
Vector 107 Occ=0.000000D+00 E= 1.413902D-01
MO Center= 4.2D-01, 1.5D+00, -1.4D+00, r^2= 5.0D+00
----- ------------ ------------------- ------------ --------------159
0.942211 18 O s
71
-0.633411 8 C py
81
0.435243 9 C pz
78
-0.430604 9 C s
265
0.412782 38 H s
141
-0.388582 16 O s
60
0.348291 7 C s
67
-0.344081 8 C py
271
0.333262 41 H s
72
0.327947 8 C pz
Vector 108 Occ=0.000000D+00 E= 1.618833D-01
MO Center= -7.2D-01, 2.7D+00, 5.7D-02, r^2= 7.2D+00

----- ------------ --------------291
1.134547 51 H s
265
0.871397 38 H s
87
-0.819093 10 C s
51
-0.589346 6 C s
80
-0.557272 9 C py

----- ------------ --------------60
-0.905283 7 C s
281
0.852159 46 H s
275
0.749301 43 H s
88
0.581144 10 C px
52
0.342503 6 C px
Vector 109 Occ=0.000000D+00 E= 1.796748D-01

MO Center= 1.2D+00, 4.3D+00, 1.3D+00, r^2= 8.3D+00
----- ------------ ------------------- ------------ --------------96
1.309092 11 C s
283
-1.036644 47 H s
231
0.954533 26 N s
289
-0.892293 50 H s
213
0.652647 24 O s
285
-0.531372 48 H s
287
-0.493714 49 H s
279
-0.470713 45 H s
61
-0.356842 7 C px
89
-0.338155 10 C py
Vector 110 Occ=0.000000D+00 E= 1.943446D-01
MO Center= -5.5D-02, 3.4D+00, -1.1D+00, r^2= 9.3D+00
----- ------------ ------------------- ------------ --------------265
1.740991 38 H s
78
-1.258674 9 C s
80
-0.946106 9 C py
275
-0.520055 43 H s
87
0.497274 10 C s
291
-0.497371 51 H s
88
-0.376758 10 C px
54
-0.344247 6 C pz
96
-0.338379 11 C s
90
-0.334209 10 C pz
Vector 111 Occ=0.000000D+00 E= 1.982426D-01
MO Center= 1.7D+00, -1.3D+00, -1.5D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------96
0.586753 11 C s
273
0.540455 42 H s
255
0.461884 33 H s
275
-0.443802 43 H s
87
0.405019 10 C s
117
0.403041 13 C pz
253
-0.401569 32 H s
289
-0.348526 50 H s
265
0.345102 38 H s
279
0.320769 45 H s
Vector 112 Occ=0.000000D+00 E= 2.084903D-01
MO Center= 1.4D+00, 1.2D+00, 5.1D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------96
0.926954 11 C s
213
-0.798240 24 O s
279
0.777490 45 H s
273
0.759828 42 H s
69
-0.705724 8 C s
289
-0.620538 50 H s
60
0.514929 7 C s
275
-0.432663 43 H s
287
-0.414122 49 H s
285
-0.386734 48 H s
Vector 113 Occ=0.000000D+00 E= 2.226681D-01
MO Center= -1.1D+00, 6.3D-01, 3.3D-02, r^2= 8.6D+00
----- ------------ ------------------- ------------ --------------275
1.257167 43 H s
281
-1.147393 46 H s
52
0.950363 6 C px
60
0.799459 7 C s
69
-0.701401 8 C s
132
-0.684808 15 C s
273
0.644058 42 H s
63
0.632289 7 C pz
42
0.613496 5 C s
51
-0.616129 6 C s
Vector 114 Occ=0.000000D+00 E= 2.251684D-01
MO Center= -4.3D-01, 4.0D+00, 9.4D-01, r^2= 1.5D+01

----- ------------ --------------96
1.470911 11 C s
87
1.002224 10 C s
285
-0.901735 48 H s
281
0.638676 46 H s
78
-0.591066 9 C s

----- ------------ --------------291
-1.108598 51 H s
287
-0.934747 49 H s
222
-0.748084 25 C s
88
-0.619983 10 C px
277
0.582657 44 H s
Vector 115 Occ=0.000000D+00 E= 2.332008D-01

MO Center= -9.7D-03, 3.5D+00, 6.0D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------87
1.524808 10 C s
285
0.824116 48 H s
96
-0.792051 11 C s
291
-0.755539 51 H s
287
0.732795 49 H s
78
-0.675015 9 C s
289
-0.668547 50 H s
283
-0.556428 47 H s
97
0.550088 11 C px
51
-0.481124 6 C s
Vector 116 Occ=0.000000D+00 E= 2.432224D-01
MO Center= 1.1D+00, -1.8D+00, -8.6D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------123
1.373291 14 C s
253
-0.797399 32 H s
255
-0.737478 33 H s
269
-0.693369 40 H s
132
0.613643 15 C s
195
0.568306 22 O s
133
-0.557934 15 C px
87
-0.534141 10 C s
267
-0.489041 39 H s
291
0.434918 51 H s
Vector 117 Occ=0.000000D+00 E= 2.479251D-01
MO Center= 3.5D-01, 1.6D+00, -3.8D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------273
1.033286 42 H s
78
0.723399 9 C s
51
-0.690320 6 C s
277
0.648367 44 H s
265
-0.642444 38 H s
89
-0.619969 10 C py
271
0.620437 41 H s
70
-0.615245 8 C px
60
-0.574080 7 C s
96
-0.559285 11 C s
Vector 118 Occ=0.000000D+00 E= 2.618480D-01
MO Center= 3.4D-01, 2.6D+00, 3.5D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------69
1.033817 8 C s
87
1.013893 10 C s
281
-0.884095 46 H s
88
0.823502 10 C px
289
0.794657 50 H s
62
-0.736658 7 C py
81
-0.681178 9 C pz
53
-0.667465 6 C py
285
-0.662295 48 H s
291
0.653765 51 H s
Vector 119 Occ=0.000000D+00 E= 2.626887D-01
MO Center= 4.4D-01, -1.6D+00, 4.8D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------132
1.053778 15 C s
271
-0.998070 41 H s
261
0.897622 36 H s
295
0.728942 53 H s
15
-0.610158 2 C s
204
-0.602248 23 O s
87
-0.538337 10 C s
269
-0.497962 40 H s
281
-0.480235 46 H s
24
-0.410551 3 C s
Vector 120 Occ=0.000000D+00 E= 2.671932D-01
MO Center= 9.3D-01, -1.6D+00, -7.5D-01, r^2= 1.4D+01

----- ------------ --------------132
-1.095713 15 C s
271
1.020564 41 H s
295
0.740728 53 H s
257
-0.578203 34 H s
15
-0.541972 2 C s

----- ------------ --------------123
1.053543 14 C s
24
-0.779772 3 C s
269
0.605309 40 H s
253
-0.564321 32 H s
273
-0.524684 42 H s
Vector 121 Occ=0.000000D+00 E= 2.785597D-01

MO Center= -7.3D-01, -2.7D-01, 9.8D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------60
0.813990 7 C s
33
-0.708656 4 C s
293
0.706252 52 H s
277
0.686673 44 H s
42
-0.667188 5 C s
281
-0.575165 46 H s
291
0.572244 51 H s
87
-0.544840 10 C s
204
0.537937 23 O s
261
-0.513424 36 H s
Vector 122 Occ=0.000000D+00 E= 2.819942D-01
MO Center= 2.4D-01, 6.6D+00, 1.5D+00, r^2= 8.5D+00
----- ------------ ------------------- ------------ --------------287
1.628972 49 H s
285
-1.435095 48 H s
99
-1.180248 11 C pz
97
0.907770 11 C px
225
0.379455 25 C pz
223
-0.354440 25 C px
289
-0.298866 50 H s
271
-0.289912 41 H s
95
-0.246417 11 C pz
132
0.224312 15 C s
Vector 123 Occ=0.000000D+00 E= 2.866970D-01
MO Center= 7.3D-01, 1.0D+00, 1.4D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------273
-1.014528 42 H s
69
0.928554 8 C s
279
0.834283 45 H s
89
-0.726014 10 C py
231
0.685044 26 N s
90
-0.648529 10 C pz
81
-0.556299 9 C pz
295
0.494170 53 H s
63
0.455016 7 C pz
70
0.436511 8 C px
Vector 124 Occ=0.000000D+00 E= 2.914732D-01
MO Center= 5.9D-01, 2.3D+00, 4.2D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------289
1.121114 50 H s
283
-0.987066 47 H s
96
-0.908394 11 C s
271
-0.780138 41 H s
281
0.640814 46 H s
98
0.564320 11 C py
231
0.555331 26 N s
123
0.551075 14 C s
33
0.505659 4 C s
135
-0.504870 15 C pz
Vector 125 Occ=0.000000D+00 E= 2.958480D-01
MO Center= -1.9D+00, -2.1D+00, -3.1D-01, r^2= 9.9D+00
----- ------------ ------------------- ------------ --------------249
0.940221 30 H s
69
0.643147 8 C s
251
0.625001 31 H s
106
-0.597351 12 C px
105
-0.578328 12 C s
150
0.564600 17 O s
35
-0.544250 4 C py
132
-0.524161 15 C s
186
-0.512299 21 O s
245
-0.475154 28 H s
Vector 126 Occ=0.000000D+00 E= 3.013578D-01
MO Center= 4.4D-01, -1.5D-01, -5.2D-01, r^2= 2.0D+01

----- ------------ --------------283
0.723310 47 H s
195
-0.637096 22 O s
271
-0.528044 41 H s
279
-0.515146 45 H s
105
0.498318 12 C s

----- ------------ --------------257
-0.686681 34 H s
231
-0.545013 26 N s
259
-0.519831 35 H s
289
-0.500873 50 H s
123
0.499406 14 C s
Vector 127 Occ=0.000000D+00 E= 3.062527D-01

MO Center= -9.9D-01, -7.9D-01, -3.1D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------271
-0.815513 41 H s
263
0.748143 37 H s
249
0.661310 30 H s
269
0.644047 40 H s
275
0.641473 43 H s
135
-0.633597 15 C pz
251
-0.607145 31 H s
277
0.531231 44 H s
52
0.520540 6 C px
42
-0.484246 5 C s
Vector 128 Occ=0.000000D+00 E= 3.092177D-01
MO Center= -7.9D-01, -1.3D-01, 1.9D-02, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------105
0.895728 12 C s
247
-0.886480 29 H s
69
-0.757829 8 C s
96
-0.647711 11 C s
289
0.552056 50 H s
283
-0.549212 47 H s
88
-0.528087 10 C px
291
-0.517008 51 H s
51
0.506389 6 C s
107
-0.485406 12 C py
Vector 129 Occ=0.000000D+00 E= 3.162714D-01
MO Center= 1.2D+00, -1.4D+00, -6.2D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------51
1.288905 6 C s
257
1.201343 34 H s
78
0.885431 9 C s
253
-0.790091 32 H s
124
-0.763012 14 C px
60
-0.684242 7 C s
125
-0.583503 14 C py
24
0.571985 3 C s
63
0.540125 7 C pz
87
-0.495816 10 C s
Vector 130 Occ=0.000000D+00 E= 3.232744D-01
MO Center= -4.6D-01, -2.2D+00, 1.4D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------257
1.059932 34 H s
33
1.042477 4 C s
293
-1.035425 52 H s
123
-0.983979 14 C s
105
0.688360 12 C s
24
-0.542307 3 C s
295
0.544769 53 H s
263
0.514317 37 H s
247
-0.511019 29 H s
15
-0.482439 2 C s
Vector 131 Occ=0.000000D+00 E= 3.237963D-01
MO Center= 7.7D-02, 1.3D-01, -1.5D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------78
1.343556 9 C s
90
1.071592 10 C pz
60
-0.910327 7 C s
51
0.875498 6 C s
222
0.804573 25 C s
87
-0.697711 10 C s
81
0.686390 9 C pz
253
0.631445 32 H s
257
-0.627026 34 H s
80
-0.608515 9 C py
Vector 132 Occ=0.000000D+00 E= 3.319953D-01
MO Center= 1.6D-01, -1.5D-01, -1.6D-01, r^2= 1.5D+01

----- ------------ --------------132
1.249778 15 C s
87
0.865118 10 C s
61
0.742014 7 C px
24
-0.623291 3 C s
279
-0.560767 45 H s

----- ------------ --------------69
-0.915200 8 C s
269
-0.751720 40 H s
295
0.712523 53 H s
81
-0.584751 9 C pz
277
-0.551084 44 H s
Vector 133 Occ=0.000000D+00 E= 3.403782D-01

MO Center= 3.0D-01, 2.7D-01, -3.3D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------54
0.871617 6 C pz
62
0.777218 7 C py
78
-0.764119 9 C s
89
0.752706 10 C py
253
-0.703047 32 H s
275
0.688517 43 H s
70
-0.655446 8 C px
267
0.622152 39 H s
195
-0.617306 22 O s
293
-0.608587 52 H s
Vector 134 Occ=0.000000D+00 E= 3.429993D-01
MO Center= -2.3D-01, -1.7D+00, -1.1D-02, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------255
-1.079681 33 H s
222
1.043551 25 C s
247
-0.974729 29 H s
263
-0.889663 37 H s
105
0.838720 12 C s
15
0.720953 2 C s
295
0.667991 53 H s
124
-0.623771 14 C px
132
-0.625967 15 C s
90
0.615718 10 C pz
Vector 135 Occ=0.000000D+00 E= 3.484734D-01
MO Center= 2.8D-01, -1.5D+00, 4.7D-03, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------222
1.172533 25 C s
253
-0.808177 32 H s
105
0.750437 12 C s
126
0.749138 14 C pz
255
0.751985 33 H s
259
0.677143 35 H s
96
-0.604694 11 C s
44
-0.596683 5 C py
114
-0.563133 13 C s
98
0.555444 11 C py
Vector 136 Occ=0.000000D+00 E= 3.527690D-01
MO Center= 3.3D-01, -5.0D-02, 2.1D-01, r^2= 2.5D+01
----- ------------ ------------------- ------------ --------------222
1.495093 25 C s
123
-1.106545 14 C s
96
-0.859892 11 C s
255
0.820588 33 H s
98
0.806119 11 C py
259
-0.742191 35 H s
277
-0.706700 44 H s
132
-0.656628 15 C s
293
0.610939 52 H s
114
0.601255 13 C s
Vector 137 Occ=0.000000D+00 E= 3.542059D-01
MO Center= 7.4D-01, 1.8D-01, 2.5D-01, r^2= 2.6D+01
----- ------------ ------------------- ------------ --------------222
1.467885 25 C s
253
0.987094 32 H s
96
-0.921643 11 C s
98
0.780434 11 C py
295
-0.768753 53 H s
78
-0.692609 9 C s
90
-0.660922 10 C pz
255
-0.643283 33 H s
223
0.591208 25 C px
125
0.585213 14 C py
Vector 138 Occ=0.000000D+00 E= 3.768692D-01
MO Center= -9.6D-03, -1.1D+00, 9.1D-02, r^2= 1.4D+01

----- ------------ --------------24
0.997472 3 C s
295
-0.819277 53 H s
134
0.692528 15 C py
269
0.683596 40 H s
43
-0.655872 5 C px

----- ------------ --------------72
0.888176 8 C pz
15
-0.796849 2 C s
263
0.681745 37 H s
114
0.677128 13 C s
222
-0.566901 25 C s
Vector 139 Occ=0.000000D+00 E= 3.809404D-01

MO Center= -6.6D-01, -2.0D+00, 3.6D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------263
-1.070260 37 H s
132
1.062738 15 C s
277
1.062267 44 H s
249
0.987917 30 H s
105
-0.817098 12 C s
15
0.794581 2 C s
42
-0.783949 5 C s
123
-0.745756 14 C s
33
0.700997 4 C s
259
-0.668913 35 H s
Vector 140 Occ=0.000000D+00 E= 3.886953D-01
MO Center= 1.9D-01, 1.7D+00, -3.1D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------222
1.515958 25 C s
132
1.324886 15 C s
53
-1.243608 6 C py
71
1.233407 8 C py
60
1.024231 7 C s
51
-1.016433 6 C s
87
-0.960731 10 C s
168
-0.962346 19 O s
135
0.774641 15 C pz
72
0.736528 8 C pz
Vector 141 Occ=0.000000D+00 E= 3.910811D-01
MO Center= 3.4D-01, 1.7D-01, -2.3D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------69
1.632325 8 C s
132
-1.188700 15 C s
90
0.933351 10 C pz
81
0.870742 9 C pz
240
0.801211 27 N s
27
0.749219 3 C pz
61
0.734986 7 C px
295
-0.682449 53 H s
71
-0.666280 8 C py
223
-0.661098 25 C px
Vector 142 Occ=0.000000D+00 E= 3.933393D-01
MO Center= 3.7D-01, -2.3D-01, 2.6D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------240
1.212807 27 N s
61
-1.025171 7 C px
89
0.861532 10 C py
114
-0.865527 13 C s
24
-0.742803 3 C s
168
0.701231 19 O s
222
-0.656731 25 C s
69
-0.651458 8 C s
27
0.642161 3 C pz
80
-0.601762 9 C py
Vector 143 Occ=0.000000D+00 E= 4.078179D-01
MO Center= -1.4D+00, -3.3D+00, 8.4D-02, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------245
1.651011 28 H s
6
-1.332610 1 C s
8
0.805242 1 C py
247
-0.765678 29 H s
123
-0.667952 14 C s
114
0.611882 13 C s
24
0.562831 3 C s
134
-0.533993 15 C py
107
-0.498971 12 C py
251
0.482555 31 H s
Vector 144 Occ=0.000000D+00 E= 4.152077D-01
MO Center= -4.7D-01, -1.1D+00, -2.9D-01, r^2= 1.3D+01

----- ------------ --------------15
1.091358 2 C s
105
0.835224 12 C s
25
0.817183 3 C px
249
-0.706274 30 H s
6
-0.654975 1 C s

----- ------------ --------------90
-1.015146 10 C pz
134
0.837989 15 C py
62
0.803897 7 C py
51
0.691743 6 C s
269
0.621460 40 H s
Vector 145 Occ=0.000000D+00 E= 4.170259D-01

MO Center= -9.0D-01, -1.3D+00, -1.7D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------249
-0.902592 30 H s
90
0.835080 10 C pz
247
0.816224 29 H s
51
-0.797102 6 C s
62
-0.794573 7 C py
15
0.739554 2 C s
25
0.616310 3 C px
61
-0.600712 7 C px
245
-0.572317 28 H s
53
-0.551381 6 C py
Vector 146 Occ=0.000000D+00 E= 4.266013D-01
MO Center= 6.6D-01, -1.6D+00, -5.6D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------114
1.869334 13 C s
54
-0.820400 6 C pz
126
-0.791204 14 C pz
125
-0.733395 14 C py
43
0.704758 5 C px
133
-0.700634 15 C px
70
0.694134 8 C px
259
0.690764 35 H s
240
-0.677311 27 N s
273
-0.652390 42 H s
Vector 147 Occ=0.000000D+00 E= 4.332206D-01
MO Center= -4.7D-01, 1.0D+00, -4.7D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------60
1.777870 7 C s
89
1.373675 10 C py
87
-1.160123 10 C s
80
-1.040523 9 C py
159
-1.014625 18 O s
63
-0.932377 7 C pz
62
0.890631 7 C py
78
0.794700 9 C s
224
0.732952 25 C py
53
-0.705720 6 C py
Vector 148 Occ=0.000000D+00 E= 4.443926D-01
MO Center= -1.3D+00, -1.2D+00, -2.1D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------60
1.097214 7 C s
105
-1.072454 12 C s
114
-1.075558 13 C s
293
-0.965503 52 H s
89
0.841693 10 C py
24
0.804775 3 C s
78
0.763498 9 C s
107
-0.759036 12 C py
35
0.746111 4 C py
80
-0.738473 9 C py
Vector 149 Occ=0.000000D+00 E= 4.533835D-01
MO Center= -2.5D-01, -1.3D+00, 3.8D-02, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------51
-1.483554 6 C s
24
1.387756 3 C s
114
-1.203338 13 C s
62
-1.121482 7 C py
90
1.019312 10 C pz
54
-0.931809 6 C pz
245
0.923605 28 H s
123
0.845820 14 C s
52
-0.827890 6 C px
60
0.755975 7 C s
Vector 150 Occ=0.000000D+00 E= 4.560859D-01
MO Center= -1.7D-02, -9.6D-01, -2.3D-01, r^2= 1.4D+01

----- ------------ --------------42
1.141297 5 C s
51
1.058985 6 C s
69
-0.809791 8 C s
72
-0.705782 8 C pz
54
-0.671950 6 C pz

----- ------------ --------------25
1.120036 3 C px
44
-0.842104 5 C py
269
-0.794499 40 H s
259
-0.706048 35 H s
123
0.670773 14 C s
Vector 151 Occ=0.000000D+00 E= 4.723508D-01

MO Center= -3.8D-01, -2.3D+00, 1.3D+00, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------26
-1.100097 3 C py
18
1.074004 2 C pz
44
-0.965249 5 C py
24
-0.919070 3 C s
42
0.850313 5 C s
245
0.794762 28 H s
7
0.764042 1 C px
261
-0.738867 36 H s
43
0.681636 5 C px
17
-0.623777 2 C py
Vector 152 Occ=0.000000D+00 E= 4.874257D-01
MO Center= -3.9D-01, 2.8D+00, 4.8D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------87
2.653508 10 C s
168
-1.601809 19 O s
223
-1.585976 25 C px
231
-1.440515 26 N s
225
-1.182589 25 C pz
96
1.149097 11 C s
232
1.017617 26 N px
222
1.001754 25 C s
81
-0.948655 9 C pz
62
-0.943716 7 C py
Vector 153 Occ=0.000000D+00 E= 4.976748D-01
MO Center= -1.3D+00, -1.9D+00, 2.7D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------51
1.242524 6 C s
108
-1.238028 12 C pz
16
-1.100946 2 C px
36
-1.105696 4 C pz
33
1.048754 4 C s
15
-0.956542 2 C s
34
-0.853339 4 C px
105
-0.851658 12 C s
52
0.830640 6 C px
26
-0.817795 3 C py
Vector 154 Occ=0.000000D+00 E= 5.217255D-01
MO Center= -2.5D-02, -6.4D-01, 5.7D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------51
1.652634 6 C s
42
-1.627461 5 C s
26
1.491064 3 C py
43
-1.322789 5 C px
69
-1.086667 8 C s
52
0.939171 6 C px
72
-0.850357 8 C pz
24
0.826225 3 C s
224
-0.828022 25 C py
16
0.750923 2 C px
-----------------------------------------------------------write
read
awrite
aread
wait
-------------------calls:
6129
14
0
85792
85792
data(b): 3.21e+09 7.34e+06 0.00e+00 4.50e+10
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 = 0.03704248 y =
0.07311737 z = -0.03321709

-----------------17656.826902252233
-573.810616445406
114.754044542240
-573.810616445406
6265.590660625586
-39.624584094992
114.754044542240
-39.624584094992
18871.135902349437

-------------------------------------Atom
----------1 C
6
2 C
6
3 C
6
4 C
6
5 C
6
6 C
6
7 C
6
8 C
6
9 C
6
10 C
6
11 C
6
12 C
6
13 C
6
14 C
6
15 C
6
16 O
8
17 O
8
18 O
8
19 O
8
20 O
8
21 O
8
22 O
8
23 O
8
24 O
8
25 C
6
26 N
7
27 N
7
28 H
1
29 H
1
30 H
1
31 H
1
32 H
1
33 H
1
34 H
1
35 H
1
36 H
1
37 H
1
38 H
1
39 H
1
40 H
1
41 H
1
42 H
1
43 H
1
44 H
1
Charge
-----6.44
5.80
6.03
5.94
5.45
5.92
5.84
5.89
5.50
6.10
6.53
5.93
5.27
6.53
5.98
8.75
8.76
8.60
8.63
8.70
8.78
8.77
8.76
8.78
5.25
7.89
7.82
0.87
0.82
0.83
0.61
0.81
0.80
0.80
0.59
0.62
0.90
0.68
0.54
0.75
0.79
0.71
0.77
0.87
Shell Charges
------------------------------------------------------2.00 0.61 2.09 0.59 1.16
2.00 0.65 1.94 0.60 0.60
2.00 0.64 2.04 0.67 0.68
2.00 0.67 1.91 0.64 0.73
2.00 0.69 1.92 0.47 0.38
2.00 0.65 2.03 0.62 0.62
2.00 0.65 2.00 0.63 0.56
2.00 0.68 1.91 0.66 0.63
2.00 0.77 1.87 0.40 0.46
2.00 0.65 2.07 0.67 0.72
2.00 0.65 2.12 0.73 1.02
2.00 0.67 2.01 0.59 0.65
2.00 0.74 1.91 0.26 0.36
2.00 0.65 2.11 0.73 1.04
2.00 0.66 2.03 0.63 0.66
2.00 0.87 2.88 1.09 1.91
2.00 0.87 2.86 1.09 1.94
2.00 0.90 2.88 1.04 1.78
2.00 0.90 2.85 1.08 1.80
2.00 0.90 2.85 1.09 1.87
2.00 0.88 2.90 1.03 1.97
2.00 0.88 2.91 1.03 1.95
2.00 0.89 2.89 1.04 1.94
2.00 0.88 2.91 1.04 1.95
2.00 0.75 1.92 0.24 0.34
2.00 0.74 2.55 0.93 1.68
2.00 0.74 2.55 0.90 1.63
0.53 0.34
0.55 0.27
0.55 0.28
0.52 0.09
0.53 0.28
0.53 0.27
0.53 0.27
0.49 0.11
0.52 0.10
0.55 0.35
0.53 0.15
0.50 0.04
0.54 0.21
0.54 0.24
0.53 0.18
0.54 0.23
0.56 0.31
45
46
47
48
49
50
51
52
53
H
H
H
H
H
H
H
H
H
1
1
1
1
1
1
1
1
1
0.53
0.76
0.55
0.77
0.77
0.81
0.69
0.90
0.82
0.48
0.54
0.49
0.53
0.52
0.54
0.51
0.55
0.54
0.05
0.22
0.06
0.25
0.24
0.28
0.18
0.35
0.28

-----------------------------------------------L
0
x y z
- - 0 0 0
total
-----0.000000
open
---0.000000
nuclear
------208.000000
1
1
1
1 0 0
0 1 0
0 0 1
1.876978
7.053811
0.220280
0.000000
0.000000
0.000000
7.277995
11.080019
-4.813975
2
2
2
2
2
2
2
1
1
0
0
0
-146.689495
-3.652864
0.151024
-115.766815
10.719694
-121.263578
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
2040.470239
326.305135
-67.992272
8214.496067
85.629078
1406.514797
0
1
0
2
1
0
0
0
1
0
1
2
6129 records with
0 large values
Line search:
new step= 0.77
-------Step 7
No.
---1
2
3
4
5
6
7
8
9
10
11
12
13
Tag
Charge
X
Y
Z
---------------- ---------- -------------- -------------- -------------C
6.0000
-1.71448450
-3.72283536
0.99915000
C
6.0000
-0.67027055
-3.38559741
2.00199583
C
6.0000
0.33990363
-2.40332574
1.32238226
C
6.0000
-2.39496416
-2.63588957
0.32470778
C
6.0000
-0.48734687
-1.24758080
0.79879997
C
6.0000
-0.10772247
0.96184319
-0.20617655
C
6.0000
0.20375285
2.09057813
0.77043418
C
6.0000
0.67074180
1.13520261
-1.49047299
C
6.0000
0.02487736
3.52627092
-1.30643573
C
6.0000
-0.20123398
3.43456298
0.17249112
C
6.0000
0.60814648
6.81710823
1.66887243
C
6.0000
-3.14415786
-3.02948775
-0.92400177
C
6.0000
2.20915588
-2.91451146
-0.22976766
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
C
C
O
O
O
O
O
O
O
O
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
6.0000
6.0000
8.0000
8.0000
8.0000
8.0000
8.0000
8.0000
8.0000
8.0000
8.0000
6.0000
7.0000
7.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
2.69126446
0.49690761
0.44061141
-1.35969833
0.28303623
-1.13281791
2.90547361
-4.07791690
1.66547179
0.00864716
1.61037468
-0.08620450
0.48175960
0.99029711
-2.15488902
-3.71753871
-2.43114945
-3.77929724
2.72027044
2.02688258
3.68008985
0.39057515
0.88988281
-0.98211782
-0.10269025
1.92503423
-0.39168320
0.43875160
1.72048419
-1.16878875
-1.03233905
1.96950800
-0.32217164
1.34043152
0.84322145
-0.06753472
1.51521159
-1.27407194
-3.03368685
1.07383060
-3.90975050
0.08069131
-0.23639662
-1.57806805
2.55329666
5.93985269
-1.92974313
-2.01406975
-0.75018782
-4.60508474
2.14959258
5.75261909
4.51776350
-3.13060679
-4.69937394
-3.92108448
-3.21287210
-1.17401993
-4.90783769
-3.91890677
-3.63361406
-3.84629990
-4.43865609
-2.90884341
4.47822006
-1.08408124
-0.50101275
0.55935900
1.26878902
0.88320256
-0.78592712
1.27115351
1.95293350
4.29570613
7.64605980
7.17937394
6.46569998
3.58025045
-1.94229638
-1.99235175
Atomic Mass
----------C
O
N
H
12.000000
15.994910
14.003070
1.007825
2829.1753716276

---------------------------X
Y
Z
---------------- ---------------- ---------------7.0982971528
11.0673482484
-4.7918027553
NWChem SCF Module
-----------------
-1.25757195
-2.57321597
0.28955301
-0.22285845
-2.03741091
0.25678933
0.08843903
-1.36094089
-2.61651790
2.38908813
1.00535920
0.87709127
0.82711783
0.26606598
1.01720798
-0.74032582
-1.70922506
-1.05262965
-0.83795730
-2.11340058
-1.58810379
-0.09258708
2.67620606
2.94529724
-1.79157212
-1.76944528
-2.39904117
-3.53436822
-1.31084824
-0.39653554
1.61982420
1.11268389
1.70236658
1.27859986
1.01556098
2.43165386
2.13857150
0.28389846
0.89995123
2.00452062
ao basis
functions
atoms
closed shells
open shells
charge
wavefunction
input vectors
output vectors
use symmetry
symmetry adapt
=
=
=
=
=
=
=
=
=
=
=
"ao basis"
295
53
104
0
0.00
RHF
./NoName.movecs
./NoName.movecs
F
F

-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C
6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
H
6-31G
2
2 2s
9727.4s
9727.6s

:
1.000E-04
30
1.000E-07
---------------------------------------------Integral file
= ./NoName.aoints.0
= 65536
=
0
=
16
64

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1402.8251591129 1.10D-01 9.82D-03 2747.0
2
3
-1402.8265526189 8.94D-03 1.19D-03

-1402.8265667272 3.51D-05 5.25D-06
Final RHF results

-----------------Total SCF
One-electron
Two-electron
Nuclear repulsion
energy
energy
energy
energy
= -1402.826566727229
= -7550.965596668742
= 3318.963658313904
= 2829.175371627609
Time for solution =

Final eigenvalues
----------------1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
1
-20.7673
-20.6299
-20.6092
-20.5963
-20.5687
-20.5350
-20.5143
-20.5050
-20.5044
-15.6676
-15.5546
-11.5046
-11.4374
-11.3917
-11.3912
-11.3775
-11.3645
-11.3468
-11.3442
-11.3205
-11.2906
-11.2505
-11.2491
-11.2465
-11.2323
-11.2153
-11.0794
-1.6071
-1.4733
-1.4600
-1.4316
-1.3803
-1.3665
-1.3410
-1.3256
-1.3191
-1.3146
-1.2166
-1.1681
-1.1610
-1.0740
116.0s
2759.2
2787.2
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
-1.0436
-1.0252
-1.0102
-0.9865
-0.9682
-0.9457
-0.8960
-0.8848
-0.8584
-0.8487
-0.8409
-0.8077
-0.7988
-0.7843
-0.7745
-0.7699
-0.7436
-0.7334
-0.7308
-0.7202
-0.7018
-0.6951
-0.6845
-0.6763
-0.6673
-0.6493
-0.6468
-0.6451
-0.6373
-0.6335
-0.6318
-0.6220
-0.6137
-0.6091
-0.6012
-0.5915
-0.5898
-0.5770
-0.5707
-0.5631
-0.5538
-0.5510
-0.5464
-0.5376
-0.5356
-0.5282
-0.5155
-0.5093
-0.4961
-0.4909
-0.4784
-0.4721
-0.4712
-0.4674
-0.4605
-0.4393
-0.4225
-0.4141
-0.4004
-0.3989
102
103
104
105
106
107
108
109
110
111
112
113
114
-0.3889
-0.3566
-0.1726
-0.0162
0.1187
0.1418
0.1614
0.1790
0.1939
0.1991
0.2086
0.2220
0.2248
-------------------------------------
Vector
Bfn.
----168
218
Vector
Bfn.
----213
209
Vector
Bfn.
----141
209
Vector
Bfn.
----195
190
Vector
Bfn.
----177
110
Vector
Bfn.
----150
141
182
137
29 Occ=2.000000D+00 E=-1.473298D+00
MO Center= -4.8D-01, 5.3D+00, 5.2D-01, r^2= 2.3D+00
------------ ------------------- ------------ --------------0.385663 19 O s
164
0.352535 19 O s
0.248918 25 C s
163
-0.163756 19 O s
30 Occ=2.000000D+00 E=-1.460041D+00
MO Center= 6.6D-01, 1.4D+00, 5.7D-01, r^2= 4.3D+00
------------ ------------------- ------------ --------------0.333896 24 O s
141
0.299965 16 O s
0.295282 24 O s
137
0.250280 16 O s
31 Occ=2.000000D+00 E=-1.431600D+00
MO Center= 6.0D-01, 6.9D-01, 5.4D-01, r^2= 3.6D+00
------------ ------------------- ------------ --------------0.346760 16 O s
213
-0.331538 24 O s
-0.293979 24 O s
137
0.284682 16 O s
32 Occ=2.000000D+00 E=-1.380350D+00
MO Center= 1.5D+00, -6.7D-01, -2.4D+00, r^2= 1.1D+00
------------ ------------------- ------------ --------------0.482575 22 O s
191
0.429311 22 O s
-0.199266 22 O s
33 Occ=2.000000D+00 E=-1.366536D+00
MO Center= 2.4D+00, -2.3D+00, -3.3D-02, r^2= 1.4D+00
------------ ------------------- ------------ --------------0.414399 20 O s
173
0.367678 20 O s
0.256986 13 C s
172
-0.171375 20 O s
34 Occ=2.000000D+00 E=-1.341006D+00
MO Center= -1.4D+00, -1.5D+00, -1.4D-01, r^2= 3.5D+00
------------ ------------------- ------------ --------------0.416404 17 O s
146
0.344075 17 O s
-0.199784 16 O s
186
0.186713 21 O s
0.171787 21 O s
145
-0.162805 17 O s
-0.152134 16 O s
Vector
Bfn.
----231
168
83
Vector
Bfn.
----186
204
200
Vector
Bfn.
----204
199
Vector
Bfn.
----240
177
235
Vector
Bfn.
----83
56
213
60
Vector
Bfn.
----65
69
Vector
Bfn.
----96
91
Vector
35 Occ=2.000000D+00 E=-1.325591D+00
MO Center= 1.5D-01, 4.5D+00, 6.0D-01, r^2= 2.2D+00
------------ ------------------- ------------ --------------0.416493 26 N s
227
0.329026 26 N s
-0.221466 19 O s
164
-0.200328 19 O s
0.180369 10 C s
226
-0.162953 26 N s
36 Occ=2.000000D+00 E=-1.319065D+00
MO Center= -2.9D+00, -2.3D+00, -4.9D-01, r^2= 6.2D+00
------------ ------------------- ------------ --------------0.425522 21 O s
182
0.378977 21 O s
-0.199100 23 O s
181
-0.175714 21 O s
-0.176519 23 O s
150
-0.156311 17 O s
37 Occ=2.000000D+00 E=-1.314605D+00
MO Center= -4.6D-01, -3.8D+00, 1.7D+00, r^2= 5.1D+00
------------ ------------------- ------------ --------------0.443812 23 O s
200
0.393874 23 O s
-0.182758 23 O s
186
0.170937 21 O s
38 Occ=2.000000D+00 E=-1.216553D+00
MO Center= 1.2D+00, -2.9D+00, 3.4D-01, r^2= 2.0D+00
------------ ------------------- ------------ --------------0.420764 27 N s
236
0.347397 27 N s
-0.216825 20 O s
173
-0.191860 20 O s
-0.170635 27 N s
111
-0.163708 13 C px
39 Occ=2.000000D+00 E=-1.168137D+00
MO Center= 1.7D-01, 2.5D+00, 9.1D-02, r^2= 5.0D+00
------------ ------------------- ------------ --------------0.185232 10 C s
87
0.182229 10 C s
0.171511 7 C s
231
-0.161530 26 N s
-0.158528 24 O s
47
0.153394 6 C s
0.153438 7 C s
141
-0.150240 16 O s
40 Occ=2.000000D+00 E=-1.160980D+00
MO Center= 3.2D-01, 2.2D+00, -1.0D+00, r^2= 5.2D+00
------------ ------------------- ------------ --------------0.244446 8 C s
74
-0.224123 9 C s
0.208444 8 C s
157
-0.183895 18 O py
41 Occ=2.000000D+00 E=-1.074028D+00
MO Center= 4.2D-01, 5.4D+00, 1.1D+00, r^2= 7.5D+00
------------ ------------------- ------------ --------------0.311553 11 C s
92
0.306822 11 C s
-0.161336 11 C s
42 Occ=2.000000D+00 E=-1.043621D+00
MO Center= 5.9D-01, -1.8D+00, 5.0D-01, r^2= 9.7D+00
----- ------------ ------------------- ------------ --------------20
0.211723 3 C s
24
0.207973 3 C s
Vector
Bfn.
----60
74
56
Vector
Bfn.
----29
101
Vector
Bfn.
----123
51
Vector
Bfn.
----123
119
Vector
Bfn.
----132
60
77
Vector
Bfn.
----15
101
229
Vector
Bfn.
----228
282
Vector
Bfn.
----51
60
66
43 Occ=2.000000D+00 E=-1.025188D+00
MO Center= 2.5D-01, 1.7D+00, -4.9D-01, r^2= 9.8D+00
------------ ------------------- ------------ --------------0.224857 7 C s
132
-0.177516 15 C s
-0.166832 9 C s
128
-0.164118 15 C s
0.157500 7 C s
44 Occ=2.000000D+00 E=-1.010174D+00
MO Center= -1.7D+00, -1.8D+00, 1.1D-01, r^2= 8.5D+00
------------ ------------------- ------------ --------------0.243394 4 C s
33
0.219114 4 C s
0.166903 12 C s
2
0.156180 1 C s
45 Occ=2.000000D+00 E=-9.865055D-01
MO Center= 1.1D+00, -1.5D+00, -5.7D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.260602 14 C s
119
0.249372 14 C s
-0.167772 6 C s
46 Occ=2.000000D+00 E=-9.682177D-01
MO Center= 4.0D-01, -7.1D-01, -2.2D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.198390 14 C s
51
0.192708 6 C s
0.184641 14 C s
141
-0.151791 16 O s
47 Occ=2.000000D+00 E=-9.457417D-01
MO Center= 4.8D-01, 1.2D+00, -1.5D+00, r^2= 5.5D+00
------------ ------------------- ------------ --------------0.282843 15 C s
128
0.257440 15 C s
0.193745 7 C s
157
0.183687 18 O py
-0.164479 9 C pz
48 Occ=2.000000D+00 E=-8.959788D-01
MO Center= -1.0D+00, -9.4D-01, 5.7D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.208860 2 C s
105
-0.201016 12 C s
-0.186897 12 C s
11
0.158522 2 C s
-0.157338 26 N py
49 Occ=2.000000D+00 E=-8.848387D-01
MO Center= 5.6D-02, 2.9D+00, 4.0D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.232177 26 N px
229
-0.192080 26 N py
0.162218 47 H s
84
0.154739 10 C px
50 Occ=2.000000D+00 E=-8.584112D-01
MO Center= 3.0D-01, 2.0D+00, -6.3D-01, r^2= 6.2D+00
------------ ------------------- ------------ --------------0.221568 6 C s
69
-0.215421 8 C s
-0.206268 7 C s
76
-0.178849 9 C py
-0.175387 8 C px
Vector
Bfn.
----158
162
Vector
Bfn.
----76
158
Vector
Bfn.
----33
15
29
184
Vector
Bfn.
----157
86
69
76
51 Occ=2.000000D+00 E=-8.486822D-01
MO Center= 3.4D-02, 1.4D+00, -4.3D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.278038 18 O pz
76
-0.217831 9 C py
0.152955 18 O pz
52 Occ=2.000000D+00 E=-8.409126D-01
MO Center= -7.3D-03, -4.9D-02, -1.0D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.210771 9 C py
42
0.189724 5 C s
-0.164765 18 O pz
150
-0.153784 17 O s
53 Occ=2.000000D+00 E=-8.077245D-01
MO Center= -1.8D+00, -2.6D+00, 3.1D-01, r^2= 7.4D+00
------------ ------------------- ------------ --------------0.249839 4 C s
105
-0.225672 12 C s
-0.201006 2 C s
101
-0.180574 12 C s
0.174698 4 C s
11
-0.168067 2 C s
0.164551 21 O py
54 Occ=2.000000D+00 E=-7.988324D-01
MO Center= 2.7D-01, 2.3D+00, -6.3D-01, r^2= 7.5D+00
------------ ------------------- ------------ --------------0.282564 18 O py
77
-0.216654 9 C pz
0.198018 10 C pz
161
0.196170 18 O py
0.183805 8 C s
228
-0.173140 26 N px
-0.151990 9 C py
Vector
55 Occ=2.000000D+00 E=-7.843022D-01
MO Center= 5.1D-01, -4.8D-01, 9.0D-02, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------237
0.194737 27 N px
Vector
56 Occ=2.000000D+00 E=-7.745146D-01
MO Center= 6.3D-01, -5.5D-01, 6.1D-02, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------237
0.208485 27 N px
Vector
Bfn.
----228
84
210
Vector
Bfn.
----220
168
96
57 Occ=2.000000D+00 E=-7.698906D-01
MO Center= 4.0D-01, 3.1D+00, 4.5D-01, r^2= 5.7D+00
------------ ------------------- ------------ --------------0.195208 26 N px
230
0.196100 26 N pz
-0.192514 10 C px
57
-0.176226 7 C px
0.161037 24 O px
58 Occ=2.000000D+00 E=-7.435761D-01
MO Center= 5.4D-02, 4.4D+00, 4.0D-01, r^2= 9.8D+00
------------ ------------------- ------------ --------------0.214570 25 C py
222
0.193332 25 C s
-0.167212 19 O s
156
0.164892 18 O px
-0.161711 11 C s
218
0.159763 25 C s
93
-0.154052 11 C px
167
0.150133 19 O pz
Vector
59 Occ=2.000000D+00 E=-7.333747D-01
MO Center= -3.3D-01, -5.1D-01, 2.4D-01, r^2= 9.9D+00
----- ------------ ------------------- ------------ --------------59
0.196850 7 C pz
158
0.164387 18 O pz
Vector
60 Occ=2.000000D+00 E=-7.308320D-01
MO Center= -1.6D-02, 4.3D-01, 7.8D-02, r^2= 9.2D+00
----- ------------ ------------------- ------------ --------------156
0.195432 18 O px
48
-0.174416 6 C px
Vector
61 Occ=2.000000D+00 E=-7.202311D-01
MO Center= 1.6D-01, 2.2D+00, 5.6D-02, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------211
0.176935 24 O py
Vector
Bfn.
----129
59
49
Vector
Bfn.
----156
160
Vector
Bfn.
----156
160
62 Occ=2.000000D+00 E=-7.018232D-01
MO Center= 3.4D-01, 2.4D-02, -5.4D-01, r^2= 9.7D+00
------------ ------------------- ------------ --------------0.167647 15 C px
194
-0.168224 22 O pz
0.160483 7 C pz
139
0.155373 16 O py
-0.151881 6 C py
63 Occ=2.000000D+00 E=-6.950589D-01
MO Center= 1.2D-01, 1.2D+00, -5.5D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.218887 18 O px
139
0.173328 16 O py
0.162693 18 O px
194
0.150751 22 O pz
64 Occ=2.000000D+00 E=-6.844811D-01
MO Center= 3.6D-01, 3.0D+00, -4.9D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.202993 18 O px
221
0.162473 25 C pz
0.156214 18 O px
Vector
65 Occ=2.000000D+00 E=-6.763497D-01
MO Center= 5.8D-01, 1.3D+00, 2.4D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------95
0.147788 11 C pz
194
0.135216 22 O pz
Vector
Bfn.
----130
121
Vector
66 Occ=2.000000D+00 E=-6.673484D-01
MO Center= 7.2D-01, -4.3D-01, -3.2D-01, r^2= 1.7D+01
------------ ------------------- ------------ ---------------0.147849 15 C py
68
0.138649 8 C pz
-0.135316 14 C py
67 Occ=2.000000D+00 E=-6.493297D-01
MO Center= -5.8D-01, 2.7D-01, 1.5D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------140
-0.146604 16 O pz
95
0.142933 11 C pz
84
0.139771 10 C px
Vector
68 Occ=2.000000D+00 E=-6.468386D-01
MO Center= 1.7D-01, 1.9D-01, 2.2D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------165
0.165958 19 O px
Vector
69 Occ=2.000000D+00 E=-6.450818D-01
MO Center= 1.6D-01, 1.4D+00, 7.0D-02, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------165
0.209112 19 O px
219
-0.170510 25 C px
Vector
Bfn.
----201
84
Vector
Bfn.
----192
158
270
70 Occ=2.000000D+00 E=-6.373186D-01
MO Center= 1.8D-01, -4.5D-01, 7.0D-01, r^2= 1.7D+01
------------ ------------------- ------------ --------------0.193537 23 O px
23
0.153869 3 C pz
0.150320 10 C px
71 Occ=2.000000D+00 E=-6.335103D-01
MO Center= 1.9D-02, 9.8D-01, -1.4D+00, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.216258 22 O px
130
0.211677 15 C py
0.181009 18 O pz
131
-0.171914 15 C pz
0.158388 41 H s
Vector
72 Occ=2.000000D+00 E=-6.318273D-01
MO Center= -3.4D-03, -5.7D-02, 9.5D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------201
0.175852 23 O px
Vector
Bfn.
----184
250
Vector
Bfn.
----93
288
73 Occ=2.000000D+00 E=-6.219501D-01
MO Center= -1.5D+00, -8.8D-01, -9.1D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.296203 21 O py
188
0.177087 21 O py
0.170008 31 H s
102
0.151083 12 C px
74 Occ=2.000000D+00 E=-6.137446D-01
MO Center= 2.6D-01, 4.8D+00, 1.2D+00, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.254894 11 C px
94
-0.225383 11 C py
0.207697 50 H s
289
0.164749 50 H s
Vector
75 Occ=2.000000D+00 E=-6.090606D-01
MO Center= 7.5D-01, -4.7D-01, -9.2D-02, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------112
0.146912 13 C py
156
-0.134384 18 O px
Vector
76 Occ=2.000000D+00 E=-6.012157D-01
MO Center= 5.9D-01, -2.9D-01, -1.0D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------211
0.173310 24 O py
210
0.154150 24 O px
Vector
77 Occ=2.000000D+00 E=-5.915400D-01
MO Center= 6.5D-01, -8.1D-01, -3.4D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------122
0.158716 14 C pz
Vector
78 Occ=2.000000D+00 E=-5.898241D-01
MO Center= 1.0D+00, -1.2D-01, -6.3D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------122
-0.143115 14 C pz
121
0.135334 14 C py
Vector
79 Occ=2.000000D+00 E=-5.769553D-01
MO Center= 1.7D-02, -1.1D-01, 1.1D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------211
0.159712 24 O py
140
0.150054 16 O pz
Vector
Bfn.
----167
95
80 Occ=2.000000D+00 E=-5.706513D-01
MO Center= 2.9D-01, 2.3D+00, 4.5D-01, r^2= 2.2D+01
------------ ------------------- ------------ --------------0.172923 19 O pz
158
-0.157935 18 O pz
-0.152401 11 C pz
Vector
81 Occ=2.000000D+00 E=-5.630861D-01
MO Center= -6.4D-02, -1.6D+00, 5.2D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------14
0.174013 2 C pz
203
0.150874 23 O pz
Vector
Bfn.
----149
58
Vector
Bfn.
----183
185
Vector
Bfn.
----138
48
Vector
Bfn.
----174
212
121
82 Occ=2.000000D+00 E=-5.537814D-01
MO Center= -4.0D-01, -8.1D-01, -1.9D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.157070 17 O pz
211
0.156786 24 O py
-0.150907 7 C py
83 Occ=2.000000D+00 E=-5.510457D-01
MO Center= -1.9D+00, -2.2D+00, -8.6D-02, r^2= 9.2D+00
------------ ------------------- ------------ --------------0.215897 21 O px
103
0.213521 12 C py
0.167529 21 O pz
187
0.161727 21 O px
84 Occ=2.000000D+00 E=-5.464171D-01
MO Center= -5.1D-02, -1.2D+00, -3.0D-01, r^2= 9.3D+00
------------ ------------------- ------------ --------------0.297151 16 O px
142
0.245869 16 O px
-0.167375 6 C px
85 Occ=2.000000D+00 E=-5.376027D-01
MO Center= 1.5D+00, -2.0D+00, -1.1D-01, r^2= 9.6D+00
------------ ------------------- ------------ --------------0.199603 20 O px
175
0.192568 20 O py
0.191216 24 O pz
112
-0.171483 13 C py
0.170516 14 C py
216
0.158642 24 O pz
120
Vector
Bfn.
----212
120
Vector
Bfn.
----194
120
198
0.150849 14 C px
86 Occ=2.000000D+00 E=-5.355819D-01
MO Center= 1.2D+00, 2.6D-01, 2.5D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.402830 24 O pz
216
0.331342 24 O pz
-0.156444 14 C px
87 Occ=2.000000D+00 E=-5.282023D-01
MO Center= 8.4D-01, -2.1D+00, -4.5D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.203392 22 O pz
23
0.172079 3 C pz
0.172777 14 C px
238
-0.157878 27 N py
0.155883 22 O pz
Vector
88 Occ=2.000000D+00 E=-5.154687D-01
MO Center= 4.4D-01, -1.1D+00, -1.0D+00, r^2= 8.6D+00
----- ------------ ------------------- ------------ --------------194
0.243183 22 O pz
198
0.188088 22 O pz
Vector
Bfn.
----138
202
24
Vector
Bfn.
----202
239
122
Vector
Bfn.
----166
231
96
224
Vector
Bfn.
----192
196
140
144
Vector
89 Occ=2.000000D+00 E=-5.092524D-01
MO Center= -1.3D+00, -2.4D+00, 3.4D-01, r^2= 8.5D+00
------------ ------------------- ------------ --------------0.197824 16 O px
103
0.196590 12 C py
0.191631 23 O py
142
0.170185 16 O px
-0.157563 3 C s
90 Occ=2.000000D+00 E=-4.960896D-01
MO Center= 1.2D+00, -2.9D+00, -1.4D-01, r^2= 8.4D+00
------------ ------------------- ------------ --------------0.189014 23 O py
176
-0.165099 20 O pz
-0.158575 27 N pz
175
0.154923 20 O py
0.151997 14 C pz
91 Occ=2.000000D+00 E=-4.909396D-01
MO Center= -7.1D-01, 5.8D+00, 4.9D-01, r^2= 2.8D+00
------------ ------------------- ------------ --------------0.548479 19 O py
170
0.409677 19 O py
0.330591 26 N s
233
0.188820 26 N py
-0.180414 11 C s
222
-0.167644 25 C s
0.164077 25 C py
167
0.152119 19 O pz
92 Occ=2.000000D+00 E=-4.783966D-01
MO Center= 3.7D-01, -7.9D-01, -1.2D+00, r^2= 8.6D+00
------------ ------------------- ------------ --------------0.283115 22 O px
193
0.270882 22 O py
0.224710 22 O px
197
0.223233 22 O py
-0.188614 16 O pz
69
-0.184633 8 C s
-0.158330 16 O pz
93 Occ=2.000000D+00 E=-4.721135D-01
MO Center= 3.4D-01, -1.5D-01, -8.6D-01, r^2= 8.2D+00
----- ------------ --------------193

0.304271 22 O py
197
0.252149 22 O py
68
0.180590 8 C pz
Vector
Bfn.
----202
4
Vector
Bfn.
----234
167
232
165
Vector
Bfn.
----149
148
153
185
206
Vector
Bfn.
----149
32
187
4
206
Vector
Bfn.
----24
183
203
21
207
Vector
Bfn.
----148
152
207
187
202
----- ------------ --------------140

0.285910 16 O pz
144
0.239781 16 O pz
192
0.158239 22 O px
94 Occ=2.000000D+00 E=-4.712474D-01
MO Center= -3.0D-01, -1.7D+00, 3.0D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.210187 23 O py
206
0.166113 23 O py
-0.153955 1 C py
185
-0.152685 21 O pz
95 Occ=2.000000D+00 E=-4.673770D-01
MO Center= -2.0D-01, 3.9D+00, 4.3D-01, r^2= 9.1D+00
------------ ------------------- ------------ --------------0.344653 26 N pz
230
0.340707 26 N pz
-0.295677 19 O pz
171
-0.238748 19 O pz
-0.202555 26 N px
228
-0.199071 26 N px
0.187376 19 O px
169
0.154003 19 O px
96 Occ=2.000000D+00 E=-4.605234D-01
MO Center= -1.2D+00, -2.4D+00, 1.4D-01, r^2= 7.5D+00
------------ ------------------- ------------ --------------0.210699 17 O pz
202
0.209753 23 O py
-0.197327 17 O py
33
-0.182720 4 C s
0.179027 17 O pz
152
-0.171075 17 O py
0.169928 21 O pz
31
0.167883 4 C py
0.165654 23 O py
147
-0.158176 17 O px
97 Occ=2.000000D+00 E=-4.392539D-01
MO Center= -1.9D+00, -2.5D+00, 1.4D-01, r^2= 6.5D+00
------------ ------------------- ------------ --------------0.253821 17 O pz
183
-0.247625 21 O px
-0.223977 4 C pz
153
0.216256 17 O pz
-0.205967 21 O px
202
-0.191922 23 O py
-0.188482 1 C py
102
0.175616 12 C px
-0.162769 23 O py
98 Occ=2.000000D+00 E=-4.224583D-01
MO Center= -1.4D+00, -2.7D+00, 5.8D-01, r^2= 6.7D+00
------------ ------------------- ------------ --------------0.261261 3 C s
147
-0.234777 17 O px
0.218951 21 O px
151
-0.195603 17 O px
0.195316 23 O pz
187
0.188072 21 O px
-0.177260 3 C px
12
0.175285 2 C px
0.164465 23 O pz
25
-0.159045 3 C px
99 Occ=2.000000D+00 E=-4.140573D-01
MO Center= -1.1D+00, -3.0D+00, 5.2D-01, r^2= 8.3D+00
------------ ------------------- ------------ --------------0.255352 17 O py
203
0.255200 23 O pz
0.216408 17 O py
183
-0.209359 21 O px
0.205538 23 O pz
176
0.177225 20 O pz
-0.174024 21 O px
185
0.166511 21 O pz
0.157633 23 O py
Vector 100 Occ=2.000000D+00 E=-4.003681D-01

MO Center= 3.5D-01, -2.6D+00, 3.2D-01, r^2= 8.3D+00
----- ------------ ------------------- ------------ --------------174
0.286562 20 O px
178
0.218159 20 O px
240
0.204829 27 N s
175
-0.187956 20 O py
148
0.184524 17 O py
176
-0.170555 20 O pz
203
-0.167716 23 O pz
22
0.154769 3 C py
152
0.153161 17 O py
Vector 101 Occ=2.000000D+00 E=-3.989286D-01
MO Center= -4.3D-01, -2.6D+00, -1.8D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------185
0.287731 21 O pz
176
-0.258491 20 O pz
189
0.245493 21 O pz
174
0.221754 20 O px
180
-0.197430 20 O pz
240
0.186102 27 N s
104
-0.179171 12 C pz
241
0.176883 27 N px
178
0.165532 20 O px
Vector 102 Occ=2.000000D+00 E=-3.889081D-01
MO Center= -4.8D-01, -3.2D+00, 1.0D+00, r^2= 7.5D+00
----- ------------ ------------------- ------------ --------------203
0.362197 23 O pz
207
0.300770 23 O pz
176
-0.206341 20 O pz
185
-0.195756 21 O pz
14
-0.193435 2 C pz
189
-0.168291 21 O pz
180
-0.164897 20 O pz
Vector 103 Occ=2.000000D+00 E=-3.565989D-01
MO Center= 1.1D+00, -2.5D+00, 4.1D-01, r^2= 3.7D+00
----- ------------ ------------------- ------------ --------------243
-0.299606 27 N pz
239
-0.282974 27 N pz
242
0.283512 27 N py
238
0.280184 27 N py
176
0.202922 20 O pz
174
0.188083 20 O px
180
0.184048 20 O pz
175
-0.172750 20 O py
178
0.163890 20 O px
Vector 104 Occ=2.000000D+00 E=-1.726239D-01
MO Center= -1.6D+00, -3.4D+00, 9.1D-01, r^2= 2.5D+00
----- ------------ ------------------- ------------ --------------9
0.376593 1 C pz
5
0.349463 1 C pz
7
-0.337467 1 C px
3
-0.308693 1 C px
293
-0.244426 52 H s
263
-0.219995 37 H s
6
-0.187191 1 C s
105
0.158181 12 C s
24
0.156948 3 C s
Vector 105 Occ=0.000000D+00 E=-1.620775D-02
MO Center= 7.1D-02, 3.4D+00, -1.3D+00, r^2= 2.0D+00
----- ------------ ------------------- ------------ --------------79
0.629926 9 C px
75
0.477253 9 C px
160
-0.399428 18 O px
156
-0.317325 18 O px
231
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291
0.204086 51 H s
60
-0.189702 7 C s
90
0.174043 10 C pz
Vector 106 Occ=0.000000D+00 E= 1.187087D-01
MO Center= -1.7D-01, 5.8D+00, 8.3D-01, r^2= 3.0D+00

----- ------------ ------------------- ------------ --------------225
0.517215 25 C pz
287
-0.499767 49 H s
285
0.483613 48 H s
78
-0.392660 9 C s
221
0.385375 25 C pz
171
-0.351251 19 O pz
223
-0.339003 25 C px
234
-0.278731 26 N pz
219
-0.252442 25 C px
167
-0.242242 19 O pz
Vector 107 Occ=0.000000D+00 E= 1.417887D-01
MO Center= 4.0D-01, 1.5D+00, -1.3D+00, r^2= 5.0D+00
----- ------------ ------------------- ------------ --------------159
0.945424 18 O s
71
-0.636537 8 C py
78
-0.438397 9 C s
81
0.435048 9 C pz
265
0.406751 38 H s
141
-0.392713 16 O s
60
0.364224 7 C s
67
-0.343764 8 C py
291
-0.336980 51 H s
72
0.322745 8 C pz
Vector 108 Occ=0.000000D+00 E= 1.614204D-01
MO Center= -7.1D-01, 2.7D+00, 4.9D-02, r^2= 7.2D+00
----- ------------ ------------------- ------------ --------------291
1.126350 51 H s
60
-0.900171 7 C s
265
0.875758 38 H s
281
0.842042 46 H s
87
-0.817211 10 C s
275
0.760707 43 H s
51
-0.600124 6 C s
88
0.577540 10 C px
80
-0.553125 9 C py
52
0.350892 6 C px
Vector 109 Occ=0.000000D+00 E= 1.789602D-01
MO Center= 1.3D+00, 4.3D+00, 1.3D+00, r^2= 8.2D+00
----- ------------ ------------------- ------------ --------------96
1.291815 11 C s
283
-1.041356 47 H s
231
0.953633 26 N s
289
-0.884763 50 H s
213
0.652092 24 O s
285
-0.522585 48 H s
287
-0.483980 49 H s
279
-0.470783 45 H s
61
-0.356580 7 C px
89
-0.333161 10 C py
Vector 110 Occ=0.000000D+00 E= 1.938540D-01
MO Center= -1.1D-01, 3.5D+00, -1.1D+00, r^2= 8.6D+00
----- ------------ ------------------- ------------ --------------265
1.755138 38 H s
78
-1.269704 9 C s
80
-0.952620 9 C py
275
-0.541061 43 H s
87
0.497496 10 C s
291
-0.496418 51 H s
88
-0.381626 10 C px
54
-0.346772 6 C pz
79
0.334736 9 C px
90
-0.332968 10 C pz
Vector 111 Occ=0.000000D+00 E= 1.991170D-01
MO Center= 1.7D+00, -8.9D-01, -3.8D-02, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------96
0.685977 11 C s
273
0.601212 42 H s
275
-0.478420 43 H s
255
0.448605 33 H s
289
-0.421860 50 H s
279
0.417243 45 H s
87
0.402575 10 C s
117
0.383231 13 C pz
253
-0.362688 32 H s
213
-0.346685 24 O s
Vector 112 Occ=0.000000D+00 E= 2.085814D-01
MO Center= 1.5D+00, 7.0D-01, 4.1D-01, r^2= 1.5D+01

----- ------------ ------------------- ------------ --------------96
0.841525 11 C s
213
-0.753227 24 O s
279
0.725497 45 H s
273
0.701212 42 H s
69
-0.681659 8 C s
289
-0.580551 50 H s
60
0.491687 7 C s
275
-0.383598 43 H s
287
-0.374424 49 H s
51
0.362778 6 C s
Vector 113 Occ=0.000000D+00 E= 2.219827D-01
MO Center= -1.1D+00, 6.7D-01, -5.8D-03, r^2= 8.9D+00
----- ------------ ------------------- ------------ --------------275
1.287970 43 H s
281
-1.106169 46 H s
52
0.952251 6 C px
60
0.794307 7 C s
69
-0.666064 8 C s
132
-0.666665 15 C s
51
-0.661482 6 C s
251
0.624676 31 H s
63
0.608741 7 C pz
273
0.605606 42 H s
Vector 114 Occ=0.000000D+00 E= 2.247907D-01
MO Center= -3.7D-01, 3.9D+00, 9.8D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------96
1.478700 11 C s
291
-1.111354 51 H s
87
1.047183 10 C s
287
-0.924239 49 H s
285
-0.894524 48 H s
222
-0.729829 25 C s
281
0.714482 46 H s
277
0.631330 44 H s
78
-0.612056 9 C s
88
-0.612565 10 C px
Vector 115 Occ=0.000000D+00 E= 2.326745D-01
MO Center= 6.3D-03, 3.6D+00, 6.4D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------87
1.539764 10 C s
285
0.837793 48 H s
96
-0.815967 11 C s
291
-0.757085 51 H s
287
0.744885 49 H s
78
-0.671302 9 C s
289
-0.664675 50 H s
283
-0.567204 47 H s
97
0.557053 11 C px
232
0.470598 26 N px
Vector 116 Occ=0.000000D+00 E= 2.434452D-01
MO Center= 1.1D+00, -1.8D+00, -7.7D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------123
1.339357 14 C s
253
-0.798893 32 H s
255
-0.696849 33 H s
269
-0.653456 40 H s
132
0.636498 15 C s
195
0.567383 22 O s
133
-0.543702 15 C px
87
-0.520475 10 C s
267
-0.494826 39 H s
261
-0.444677 36 H s
Vector 117 Occ=0.000000D+00 E= 2.477759D-01
MO Center= 3.6D-01, 1.4D+00, -4.4D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------273
1.028352 42 H s
51
-0.709034 6 C s
78
0.700862 9 C s
277
0.630494 44 H s
265
-0.622441 38 H s
70
-0.608711 8 C px
89
-0.604548 10 C py
271
0.599747 41 H s
96
-0.549968 11 C s
231
0.544044 26 N s
Vector 118 Occ=0.000000D+00 E= 2.612858D-01
MO Center= 2.8D-01, 2.5D+00, 6.9D-02, r^2= 1.2D+01

----- ------------ ------------------- ------------ --------------87
1.103731 10 C s
69
0.957634 8 C s
88
0.783601 10 C px
62
-0.779163 7 C py
289
0.745417 50 H s
281
-0.732253 46 H s
81
-0.720689 9 C pz
53
-0.697106 6 C py
285
-0.653647 48 H s
159
-0.617305 18 O s
Vector 119 Occ=0.000000D+00 E= 2.626064D-01
MO Center= 4.8D-01, -1.6D+00, 8.0D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------132
0.958268 15 C s
261
0.926903 36 H s
271
-0.878106 41 H s
295
0.706877 53 H s
281
-0.697837 46 H s
204
-0.632072 23 O s
15
-0.575816 2 C s
269
-0.502695 40 H s
24
-0.394697 3 C s
25
-0.374991 3 C px
Vector 120 Occ=0.000000D+00 E= 2.669202D-01
MO Center= 8.8D-01, -1.5D+00, -7.8D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------132
1.126454 15 C s
271
-1.046403 41 H s
123
-1.020654 14 C s
24
0.780877 3 C s
295
-0.742098 53 H s
269
-0.608798 40 H s
257
0.558317 34 H s
253
0.550453 32 H s
15
0.541647 2 C s
273
0.501556 42 H s
Vector 121 Occ=0.000000D+00 E= 2.778867D-01
MO Center= -7.0D-01, -2.3D-01, 9.1D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------60
0.805852 7 C s
33
-0.695208 4 C s
293
0.691414 52 H s
277
0.676257 44 H s
42
-0.655335 5 C s
281
-0.582096 46 H s
291
0.583362 51 H s
87
-0.531347 10 C s
204
0.530643 23 O s
261
-0.510711 36 H s
Vector 122 Occ=0.000000D+00 E= 2.816661D-01
MO Center= 2.6D-01, 6.5D+00, 1.4D+00, r^2= 9.3D+00
----- ------------ ------------------- ------------ --------------287
1.623185 49 H s
285
-1.418028 48 H s
99
-1.187129 11 C pz
97
0.880232 11 C px
225
0.382761 25 C pz
223
-0.336218 25 C px
271
-0.326410 41 H s
289
-0.292186 50 H s
95
-0.248268 11 C pz
132
0.242884 15 C s
Vector 123 Occ=0.000000D+00 E= 2.858480D-01
MO Center= 7.1D-01, 1.1D+00, 2.3D-02, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------273
-0.991113 42 H s
69
0.927259 8 C s
279
0.783767 45 H s
89
-0.728131 10 C py
231
0.662635 26 N s
90
-0.635839 10 C pz
81
-0.577021 9 C pz
271
-0.496802 41 H s
285
0.482029 48 H s
295
0.462318 53 H s
Vector 124 Occ=0.000000D+00 E= 2.908742D-01
MO Center= 6.1D-01, 2.2D+00, 4.5D-01, r^2= 2.0D+01

----- ------------ ------------------- ------------ --------------289
1.098935 50 H s
283
-0.958632 47 H s
96
-0.868646 11 C s
271
-0.718767 41 H s
281
0.698288 46 H s
123
0.612534 14 C s
98
0.559989 11 C py
69
-0.520979 8 C s
33
0.492262 4 C s
231
0.492096 26 N s
Vector 125 Occ=0.000000D+00 E= 2.955884D-01
MO Center= -2.0D+00, -2.1D+00, -3.1D-01, r^2= 9.4D+00
----- ------------ ------------------- ------------ --------------249
0.891492 30 H s
69
0.654164 8 C s
251
0.640632 31 H s
106
-0.597753 12 C px
35
-0.566791 4 C py
150
0.569505 17 O s
105
-0.538371 12 C s
186
-0.521622 21 O s
132
-0.516825 15 C s
245
-0.498958 28 H s
Vector 126 Occ=0.000000D+00 E= 2.995882D-01
MO Center= 6.2D-01, 2.0D-01, -3.7D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------283
0.788377 47 H s
195
-0.627831 22 O s
231
-0.621889 26 N s
257
-0.610781 34 H s
289
-0.597914 50 H s
279
-0.588362 45 H s
96
0.558216 11 C s
249
-0.527204 30 H s
123
0.524552 14 C s
259
-0.513069 35 H s
Vector 127 Occ=0.000000D+00 E= 3.060983D-01
MO Center= -1.0D+00, -8.7D-01, -3.5D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------271
0.804350 41 H s
263
-0.743413 37 H s
249
-0.697421 30 H s
275
-0.645640 43 H s
269
-0.641242 40 H s
135
0.629024 15 C pz
251
0.603344 31 H s
52
-0.523078 6 C px
277
-0.516672 44 H s
42
0.466814 5 C s
Vector 128 Occ=0.000000D+00 E= 3.089929D-01
MO Center= -7.9D-01, -2.9D-01, 1.2D-03, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------247
-0.897903 29 H s
105
0.889745 12 C s
69
-0.768182 8 C s
96
-0.616741 11 C s
289
0.530320 50 H s
51
0.516044 6 C s
283
-0.509834 47 H s
61
0.502479 7 C px
88
-0.502694 10 C px
291
-0.497151 51 H s
Vector 129 Occ=0.000000D+00 E= 3.162483D-01
MO Center= 1.1D+00, -1.2D+00, -5.1D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------51
1.330986 6 C s
257
1.138036 34 H s
78
0.945515 9 C s
253
-0.762324 32 H s
124
-0.735887 14 C px
60
-0.727643 7 C s
24
0.593607 3 C s
63
0.559033 7 C pz
87
-0.555033 10 C s
125
-0.554453 14 C py
Vector 130 Occ=0.000000D+00 E= 3.226904D-01
MO Center= -7.3D-01, -1.9D+00, 3.9D-01, r^2= 1.5D+01

----- ------------ ------------------- ------------ --------------123
-1.037659 14 C s
293
-1.002746 52 H s
33
0.983332 4 C s
24
-0.702660 3 C s
295
0.649385 53 H s
78
0.584859 9 C s
90
0.572031 10 C pz
263
0.564281 37 H s
257
0.558625 34 H s
186
-0.533077 21 O s
Vector 131 Occ=0.000000D+00 E= 3.235164D-01
MO Center= 5.7D-01, -3.2D-01, -5.2D-01, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------78
1.184638 9 C s
257
-1.182530 34 H s
60
-0.965138 7 C s
90
0.882375 10 C pz
222
0.842905 25 C s
105
-0.808478 12 C s
51
0.790231 6 C s
124
0.701080 14 C px
247
0.632881 29 H s
80
-0.595443 9 C py
Vector 132 Occ=0.000000D+00 E= 3.316788D-01
MO Center= 8.3D-02, -1.7D-01, -1.5D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------132
1.264608 15 C s
69
-0.933304 8 C s
87
0.813724 10 C s
269
-0.754672 40 H s
61
0.741940 7 C px
295
0.727002 53 H s
24
-0.639618 3 C s
277
-0.565953 44 H s
81
-0.550143 9 C pz
279
-0.545623 45 H s
Vector 133 Occ=0.000000D+00 E= 3.387678D-01
MO Center= 2.7D-01, 3.0D-01, -3.7D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------54
0.868962 6 C pz
89
0.792737 10 C py
62
0.785873 7 C py
275
0.714724 43 H s
78
-0.682985 9 C s
70
-0.636457 8 C px
293
-0.639049 52 H s
267
0.626461 39 H s
253
-0.600702 32 H s
195
-0.589208 22 O s
Vector 134 Occ=0.000000D+00 E= 3.431577D-01
MO Center= -4.2D-01, -1.6D+00, 1.1D-01, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------222
1.081509 25 C s
247
-1.023519 29 H s
255
-0.973030 33 H s
105
0.921928 12 C s
263
-0.918316 37 H s
15
0.721091 2 C s
295
0.667372 53 H s
90
0.662986 10 C pz
124
-0.579920 14 C px
132
-0.578645 15 C s
Vector 135 Occ=0.000000D+00 E= 3.480813D-01
MO Center= 3.0D-01, -1.4D+00, 9.6D-02, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------222
1.191041 25 C s
253
-0.779647 32 H s
255
0.727252 33 H s
126
0.718075 14 C pz
259
0.681712 35 H s
96
-0.660154 11 C s
105
0.659060 12 C s
44
-0.596419 5 C py
98
0.588142 11 C py
123
0.575925 14 C s
Vector 136 Occ=0.000000D+00 E= 3.520914D-01
MO Center= 3.4D-01, 1.7D+00, 4.2D-01, r^2= 2.7D+01

----- ------------ ------------------- ------------ --------------222
1.912183 25 C s
96
-1.133986 11 C s
123
-1.064931 14 C s
98
1.035532 11 C py
223
0.778941 25 C px
132
-0.771572 15 C s
99
0.717822 11 C pz
259
-0.669457 35 H s
225
0.593504 25 C pz
231
-0.585241 26 N s
Vector 137 Occ=0.000000D+00 E= 3.540533D-01
MO Center= 8.5D-01, -1.7D+00, -1.4D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------253
1.098051 32 H s
255
-0.969928 33 H s
222
0.787875 25 C s
295
-0.789100 53 H s
125
0.740321 14 C py
90
-0.625318 10 C pz
78
-0.610678 9 C s
126
-0.605290 14 C pz
277
0.544667 44 H s
96
-0.530824 11 C s
Vector 138 Occ=0.000000D+00 E= 3.763709D-01
MO Center= 1.7D-02, -1.2D+00, 1.0D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------24
0.986808 3 C s
72
0.884222 8 C pz
295
-0.855117 53 H s
15
-0.807194 2 C s
263
0.715257 37 H s
134
0.710948 15 C py
269
0.696695 40 H s
114
0.647836 13 C s
43
-0.642127 5 C px
126
-0.555520 14 C pz
Vector 139 Occ=0.000000D+00 E= 3.804827D-01
MO Center= -6.6D-01, -2.0D+00, 3.0D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------132
1.085722 15 C s
263
-1.057495 37 H s
277
1.044804 44 H s
249
1.002046 30 H s
105
-0.816464 12 C s
15
0.789178 2 C s
42
-0.771671 5 C s
123
-0.737407 14 C s
33
0.704832 4 C s
259
-0.685756 35 H s
Vector 140 Occ=0.000000D+00 E= 3.872029D-01
MO Center= 1.9D-01, 1.7D+00, -3.4D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------222
1.544814 25 C s
132
1.371465 15 C s
71
1.261563 8 C py
53
-1.224490 6 C py
60
1.082335 7 C s
87
-0.956913 10 C s
168
-0.918183 19 O s
51
-0.910081 6 C s
135
0.824902 15 C pz
72
0.755751 8 C pz
Vector 141 Occ=0.000000D+00 E= 3.904865D-01
MO Center= 3.0D-01, 3.3D-01, -1.9D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------69
1.593864 8 C s
132
-1.049706 15 C s
81
0.952154 9 C pz
90
0.952676 10 C pz
240
0.762938 27 N s
61
0.749454 7 C px
223
-0.745066 25 C px
27
0.738904 3 C pz
295
-0.699492 53 H s
96
0.652053 11 C s
Vector 142 Occ=0.000000D+00 E= 3.932263D-01
MO Center= 3.3D-01, -3.5D-01, 2.9D-01, r^2= 1.6D+01

----- ------------ ------------------- ------------ --------------240
1.194967 27 N s
61
-1.016047 7 C px
89
0.841801 10 C py
114
-0.806667 13 C s
24
-0.756721 3 C s
27
0.670030 3 C pz
168
0.656803 19 O s
69
-0.647131 8 C s
222
-0.600636 25 C s
80
-0.589247 9 C py
Vector 143 Occ=0.000000D+00 E= 4.070666D-01
MO Center= -1.0D+00, -2.6D+00, -2.7D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------245
1.436698 28 H s
6
-1.119187 1 C s
247
-0.746721 29 H s
8
0.724291 1 C py
134
-0.712769 15 C py
24
0.699806 3 C s
123
-0.663491 14 C s
107
-0.502335 12 C py
72
-0.496152 8 C pz
269
-0.460898 40 H s
Vector 144 Occ=0.000000D+00 E= 4.127062D-01
MO Center= -4.8D-01, -1.0D+00, -1.2D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------90
1.112308 10 C pz
6
0.981049 1 C s
245
-0.936273 28 H s
51
-0.899607 6 C s
62
-0.900226 7 C py
15
-0.871039 2 C s
134
-0.730132 15 C py
105
-0.716933 12 C s
81
0.675400 9 C pz
25
-0.642720 3 C px
Vector 145 Occ=0.000000D+00 E= 4.161501D-01
MO Center= -1.2D+00, -2.1D+00, -5.4D-02, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------249
-1.039061 30 H s
15
1.030691 2 C s
25
0.844106 3 C px
247
0.827840 29 H s
107
0.665768 12 C py
36
0.584562 4 C pz
105
0.585686 12 C s
106
0.554744 12 C px
108
-0.556550 12 C pz
51
-0.517442 6 C s
Vector 146 Occ=0.000000D+00 E= 4.260382D-01
MO Center= 5.6D-01, -1.7D+00, -4.4D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------114
1.853259 13 C s
54
-0.892810 6 C pz
126
-0.836351 14 C pz
240
-0.766504 27 N s
125
-0.749271 14 C py
62
-0.724914 7 C py
259
0.689816 35 H s
90
0.666559 10 C pz
70
0.657429 8 C px
43
0.651880 5 C px
Vector 147 Occ=0.000000D+00 E= 4.325366D-01
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----- ------------ ------------------- ------------ --------------60
1.863659 7 C s
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1.438141 10 C py
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-1.175257 10 C s
80
-1.104884 9 C py
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0.898612 7 C py
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0.872173 9 C s
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----- ------------ ------------------- ------------ --------------105
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0.990988 7 C s
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0.781813 10 C py
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0.728602 3 C s
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Vector 149 Occ=0.000000D+00 E= 4.529686D-01
MO Center= -2.4D-01, -1.3D+00, 7.0D-02, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------51
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1.493008 3 C s
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1.021984 10 C pz
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----- ------------ ------------------- ------------ --------------25
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0.763818 1 C px
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2.622463 10 C s
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231
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225
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1.144547 11 C s
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1.022253 26 N px
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1.000113 25 C s
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62
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MO Center= -1.3D+00, -1.8D+00, 2.6D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------51
1.240017 6 C s
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1.056008 4 C s
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34
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0.830843 6 C px
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MO Center= -3.4D-02, -6.0D-01, 5.9D-01, r^2= 1.3D+01

----- ------------ ------------------- ------------ --------------42
1.687843 5 C s
51
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26
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43
1.311594 5 C px
69
1.076002 8 C s
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-0.945041 6 C px
72
0.869270 8 C pz
24
-0.855489 3 C s
224
0.843518 25 C py
60
0.740335 7 C s
-----------------------------------------------------------write
read
awrite
aread
wait
-------------------calls:
6130
10
0
61290
61290
data(b): 3.21e+09 5.24e+06 0.00e+00 3.21e+10
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 = 0.03603342 y =
0.07303759 z = -0.03309566

-----------------17667.127762933800
-571.345319353369
90.243713170526
-571.345319353369
6254.819403886644
-45.326152052844
90.243713170526
-45.326152052844
18887.505976966138

-------------------------------------Atom
----------1 C
6
2 C
6
3 C
6
4 C
6
5 C
6
6 C
6
7 C
6
8 C
6
9 C
6
10 C
6
11 C
6
12 C
6
13 C
6
14 C
6
15 C
6
16 O
8
17 O
8
18 O
8
19 O
8
20 O
8
21 O
8
22 O
8
23 O
8
Charge
-----6.44
5.80
6.03
5.94
5.45
5.93
5.84
5.89
5.49
6.10
6.53
5.93
5.27
6.53
5.98
8.75
8.76
8.60
8.63
8.70
8.78
8.77
8.76
Shell Charges
------------------------------------------------------2.00 0.61 2.09 0.59 1.16
2.00 0.65 1.94 0.60 0.60
2.00 0.64 2.04 0.67 0.69
2.00 0.67 1.91 0.64 0.73
2.00 0.68 1.92 0.47 0.38
2.00 0.65 2.03 0.63 0.62
2.00 0.65 2.00 0.63 0.56
2.00 0.68 1.91 0.66 0.63
2.00 0.77 1.87 0.40 0.46
2.00 0.65 2.07 0.67 0.72
2.00 0.65 2.12 0.73 1.02
2.00 0.67 2.01 0.59 0.65
2.00 0.74 1.92 0.26 0.35
2.00 0.65 2.12 0.73 1.04
2.00 0.66 2.03 0.63 0.66
2.00 0.87 2.88 1.09 1.91
2.00 0.87 2.86 1.09 1.94
2.00 0.90 2.88 1.04 1.78
2.00 0.90 2.85 1.08 1.80
2.00 0.90 2.85 1.09 1.87
2.00 0.89 2.89 1.03 1.97
2.00 0.88 2.90 1.04 1.95
2.00 0.89 2.89 1.04 1.94
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
8
6
7
7
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
8.78
5.25
7.89
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0.87
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0.31
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0.22
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0.28
0.18
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2.91
1.92
2.55
2.56
1.04
0.24
0.93
0.90
1.95
0.34
1.68
1.62

-----------------------------------------------L
0
x y z
- - 0 0 0
total
----0.000000
open
---0.000000
nuclear
------208.000000
1
1
1
1 0 0
0 1 0
0 0 1
1.845943
7.080395
0.212578
0.000000
0.000000
0.000000
7.098297
11.067348
-4.791803
2
2
2
2
2
2
2
1
1
0
0
0
-146.972519
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0.000000
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2039.143648
325.403692
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8224.614282
88.211929
1401.491420
0
1
0
2
1
0
0
0
1
0
1
2
6130 records with

-----------------------
wavefunction
RHF
0 large values

atom
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
O
O
O
O
O
O
O
O
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
x
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0.642325
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1.267518
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2.533048
1.593457
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2.863335
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-5.732837
2.029246
coordinates
y
z
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-4.541627 2.498940
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1.817620 -0.389617
3.950620 1.455909
2.145222 -2.816586
6.663686 -2.468806
6.490383 0.325961
12.882467 3.153712
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10.870874 1.657462
8.537335 1.563026
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1.057035 -6.678987
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2.402132 2.102668
3.690509 3.217006
8.117708 2.416203
14.448958 1.919132
13.567050 4.595159
12.218401 4.041314
6.765692 0.536490
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x
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----------------------------------------
z
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0.001266
0.003490
0.004263
0.002832
0.003693
0.001323
0.000252
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| Time | 1-e(secs) | 2-e(secs) |

---------------------------------------| CPU |
0.38 |
83.64 |
---------------------------------------| WALL |
0.38 |
83.56 |
---------------------------------------Step
Energy
Delta E Gmax
Grms
Xrms
Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- -------@
7 -1402.82656673 -8.9D-03 0.01163 0.00176 0.07658 0.32574 10223.2
Z-matrix (autoz)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
Type
Name
I
J
K
L
M
Value
Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ---------Stretch
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2
1.48654 -0.00109
Stretch
1
4
1.44892 -0.00159
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1
28
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40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Bend
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Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
13
14
14
14
15
15
15
19
21
22
23
24
25
26
27
1
1
1
1
1
1
2
2
2
2
2
2
3
3
3
3
3
3
3
4
4
4
4
4
5
5
5
6
6
6
6
6
6
7
7
7
7
7
7
7
8
8
8
8
8
27
32
33
34
22
40
41
25
31
39
36
45
26
47
35
2
2
2
4
4
4
1
1
3
3
3
23
2
2
5
5
5
27
27
1
12
12
12
17
3
3
16
7
7
7
8
8
8
6
6
6
10
10
10
24
6
6
15
15
15
3
23
37
12
17
52
4
28
5
27
53
36
23
37
16
17
44
13
35
28
21
29
30
5
27
53
6
10
24
46
15
18
42
8
16
43
9
26
51
45
16
43
22
40
41
1.33348
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0.95507
1.36013
0.99522
1.00026
107.63612
108.57496
118.47916
115.01373
110.87025
120.01623
118.27693
118.95645
106.05804
107.07525
113.71937
111.79810
110.00419
106.43727
107.52432
114.66906
109.65913
127.20053
110.73787
119.90396
112.78973
109.85305
108.62328
108.51385
112.27291
107.35530
117.61276
110.29508
109.71539
111.05316
117.79315
105.81969
112.06835
110.73520
108.96260
111.54321
113.61149
111.03972
109.84262
110.55109
101.31294
111.35990
109.26132
110.71973
109.49765
0.00046
0.00017
-0.00008
0.00017
0.01092
-0.00151
-0.00155
-0.00186
-0.00916
-0.01121
-0.01163
-0.00522
-0.00348
-0.00018
-0.00332
-0.00048
-0.00021
0.00059
0.00113
0.00138
-0.00014
-0.00021
0.00020
-0.00054
0.00200
-0.00001
-0.00240
0.00056
-0.00021
-0.00234
0.00157
0.00006
-0.00136
0.00059
0.00031
0.00059
-0.00038
-0.00031
-0.00211
-0.00156
0.00040
0.00020
-0.00085
-0.00006
0.00073
-0.00030
-0.00167
0.00066
0.00185
0.00041
-0.00048
0.00056
-0.00104
0.00030
-0.00413
-0.00327
-0.00018
0.00365
-0.00122
-0.00079
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
8
9
9
10
10
10
10
10
10
11
11
12
12
12
13
13
13
13
14
14
15
15
15
16
16
16
17
17
18
18
19
20
21
21
22
22
23
24
25
25
25
25
26
27
29
32
32
33
40
48
48
49
1
1
1
1
1
1
1
1
18
10
10
7
7
9
9
26
26
25
25
4
4
21
14
14
14
27
13
13
8
8
22
5
5
6
4
5
8
9
25
13
12
12
15
15
2
7
11
11
11
26
10
3
12
14
14
14
15
11
11
11
2
2
2
2
4
4
4
4
9
26
51
24
46
18
38
25
47
19
26
17
52
31
32
33
34
35
20
27
18
42
39
17
44
43
52
44
42
38
26
27
29
30
40
41
37
46
48
49
50
47
51
53
30
33
34
34
41
49
50
50
3
3
3
23
12
12
12
17
5
27
53
36
21
29
30
5
123.60633
109.35303
103.97487
106.83829
108.75422
124.27698
118.75650
120.14706
116.62732
123.54540
118.11304
102.32655
107.92487
108.77952
110.62655
110.33455
109.42806
122.04986
121.05424
115.98876
110.50200
108.48872
113.61504
107.92804
106.67172
112.48374
97.99807
110.04182
100.81094
116.84673
118.33524
122.91104
106.80920
109.07031
111.37084
105.95639
105.55299
110.08995
109.04537
108.74558
112.83229
123.10622
108.70557
110.37152
109.65718
108.33993
109.27522
108.80054
109.91309
107.76813
109.24145
109.08142
54.82755
-65.23933
172.57131
153.09711
164.80286
45.77750
-74.16204
-49.63886
0.00016
0.00037
-0.00037
0.00022
0.00007
-0.00003
-0.00038
-0.00096
0.00079
0.00187
0.00178
-0.00299
-0.00083
-0.00461
0.00004
-0.00005
0.00059
0.00077
0.00069
0.00150
0.00229
-0.00094
-0.00108
-0.00057
0.00132
0.00154
0.00097
-0.00009
0.00012
0.00037
-0.00365
-0.00219
-0.00026
0.00002
-0.00118
-0.00066
-0.00019
-0.00013
-0.00021
-0.00022
0.00003
0.00017
0.00023
-0.00037
0.00037
0.00017
-0.00036
-0.00040
0.00024
0.00036
0.00002
0.00003
-0.00095
0.00014
-0.00081
-0.00098
-0.00080
-0.00058
-0.00061
-0.00016
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
4
4
4
4
4
5
5
5
5
5
5
5
5
5
6
6
6
6
6
6
6
6
6
6
7
7
7
7
7
7
7
8
8
8
8
8
8
9
9
9
9
9
9
10
10
1
1
1
3
3
3
3
3
2
2
2
5
5
27
27
1
1
12
17
17
3
3
3
3
16
16
16
17
17
7
7
7
7
8
8
8
8
16
16
6
6
6
10
10
10
10
6
6
6
15
18
18
10
10
10
10
18
18
7
7
4
4
4
5
5
5
27
27
1
1
23
16
17
13
13
2
2
21
5
5
2
2
27
27
6
6
6
4
4
10
10
10
24
15
15
15
18
5
5
8
8
8
9
9
26
26
7
7
7
22
9
9
7
7
26
26
8
8
6
6
12
17
52
16
17
44
13
35
4
28
36
6
4
14
20
23
37
31
16
44
23
37
13
35
7
8
43
12
52
9
26
51
45
22
40
41
9
17
44
15
18
42
18
38
25
47
10
24
46
39
10
38
24
46
25
47
15
42
16
43
163.75453
48.28570
-64.80848
173.73998
-66.24328
58.12772
-152.60221
28.63482
-52.27583
146.88082
35.54970
-177.64892
61.91736
174.77471
-7.67026
-171.32247
68.40534
25.95519
-178.29027
-62.25088
172.95623
-73.15841
91.38921
-87.37376
108.60919
-134.61361
-15.61440
-172.76740
76.81682
-36.05467
-159.80982
79.91783
-42.43937
-105.62148
17.39511
138.74285
33.62741
58.14389
-60.07824
179.02862
-56.85704
52.12285
12.45582
-171.65585
-152.49852
23.65177
61.38688
-56.03904
-177.97188
50.01901
-11.75540
172.28451
83.13563
-158.06369
81.34804
-102.50167
162.18920
-83.22320
171.98840
-63.23472
-0.00154
0.00060
-0.00170
0.00027
-0.00113
-0.00004
-0.00001
0.00017
0.00130
0.00028
-0.00059
0.00217
0.00138
0.00034
0.00028
0.00102
0.00104
-0.00063
-0.00100
0.00020
-0.00117
-0.00123
0.00028
0.00046
0.00171
0.00238
0.00096
-0.00041
0.00087
0.00041
0.00032
0.00050
0.00033
0.00052
0.00071
-0.00030
-0.00015
0.00203
0.00174
-0.00121
0.00024
-0.00022
0.00110
0.00040
0.00056
0.00049
0.00093
0.00121
0.00093
-0.00036
-0.00038
0.00034
-0.00000
0.00000
0.00032
0.00025
-0.00018
-0.00032
-0.00178
0.00016
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
10
10
10
11
12
13
14
15
15
16
16
16
16
16
16
17
17
17
17
17
17
18
18
18
18
18
18
19
19
19
19
20
20
20
20
21
22
23
23
23
24
24
24
25
26
26
26
26
26
27
27
27
27
27
28
28
29
29
30
30
7
26
26
25
4
27
13
8
8
5
5
6
6
6
6
4
4
4
4
5
5
8
8
8
8
9
9
25
25
25
25
13
13
13
13
12
15
2
2
2
7
7
7
26
10
10
25
25
25
3
3
13
13
13
1
1
12
12
12
12
24
25
25
26
1
3
27
6
6
3
3
7
7
8
8
1
12
12
12
3
3
6
15
15
15
10
10
11
11
11
26
14
14
14
27
4
8
1
3
3
6
10
10
10
7
9
11
11
11
2
5
14
14
14
2
4
4
21
4
21
45
11
19
47
28
53
35
16
43
27
53
24
46
18
42
28
21
29
30
27
53
43
22
40
41
26
51
48
49
50
47
32
33
34
35
52
42
28
27
53
43
26
51
51
46
38
48
49
50
37
44
32
33
34
37
52
52
31
52
31
-162.00457
174.88731
-5.99446
-1.00389
-35.58879
-28.34267
-6.59024
63.55622
-56.24565
-69.63956
51.83490
54.56248
-67.37036
-172.32945
-63.34956
-151.05762
-74.90801
166.06662
46.12709
50.37719
171.85165
67.86868
132.63680
-104.34662
17.00112
137.12360
-106.91991
-58.08028
59.18276
-179.65547
178.11434
122.60449
-117.52474
2.15537
170.96480
27.82299
22.99231
27.83417
52.88935
-69.30001
179.33936
-40.61952
-160.89187
-31.55405
78.18117
-46.98807
120.98849
-121.74847
-0.58670
166.77471
174.74819
-59.79146
60.07931
179.75942
-92.43802
95.84820
-91.20238
146.73449
148.85809
-94.82503
0.00125
0.00030
0.00040
0.00036
-0.00052
0.00106
0.00014
-0.00074
-0.00061
0.00152
0.00037
-0.00150
-0.00178
0.00071
0.00026
0.00161
-0.00052
-0.00031
-0.00033
0.00012
-0.00104
0.00084
0.00108
0.00127
0.00027
0.00043
0.00067
-0.00014
0.00005
-0.00004
0.00046
-0.00007
0.00013
-0.00003
0.00008
-0.00085
0.00031
-0.00000
-0.00009
-0.00104
0.00043
-0.00010
0.00008
0.00044
-0.00009
-0.00028
-0.00008
0.00011
0.00002
-0.00015
0.00121
-0.00020
0.00000
-0.00016
0.00001
-0.00069
-0.00063
-0.00093
-0.00066
-0.00064
280
281
282
283
284
285
286
287
288
289
290
291
292
293
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
35
36
37
38
39
39
40
41
42
43
44
45
46
47
ao basis
functions
atoms
closed shells
open shells
charge
wavefunction
input vectors
output vectors
use symmetry
symmetry adapt
=
=
=
=
=
=
=
=
=
=
=
27
23
2
9
22
22
15
15
8
6
5
24
7
26
3
2
3
10
15
15
8
8
6
7
3
7
10
10
53
37
53
51
40
41
42
42
43
46
53
46
51
51
152.89436
-78.90054
44.58535
68.96842
-72.60916
167.90015
146.00890
-92.64336
176.84857
57.40652
-63.77735
80.06709
-42.09118
144.59624
0.00123
-0.00052
-0.00110
-0.00003
-0.00055
0.00021
0.00050
-0.00050
0.00039
0.00015
0.00006
0.00111
0.00009
0.00036
1 eval= 1.8D-02 step= 6.0D-01 new= 3.0D-01

NWChem SCF Module
-----------------
"ao basis"
295
53
104
0
0.00
RHF
./NoName.movecs
./NoName.movecs
F
F

-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C
6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
H
6-31G
2
2 2s
10224.9s
10225.1s
:
1.000E-04
30
1.000E-07
---------------------------------------------Integral file
= ./NoName.aoints.0
= 65536
=
0
=
16
64

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1402.8163684560 3.30D-01 1.90D-02 2948.3
2
-1402.8277932322 2.09D-02 2.67D-03 2961.1
3
-1402.8278590506 1.80D-04 4.44D-05 2985.0
4
-1402.8278590587 5.63D-06 7.91D-07 3005.1
Final RHF results
-----------------Total SCF
One-electron
Two-electron
Nuclear repulsion
energy
energy
energy
energy
= -1402.827859058672
= -7514.699849339541
= 3300.993413855965
= 2810.878576424904
Time for solution =

Final eigenvalues
----------------1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
1
-20.7701
-20.6299
-20.6066
-20.5978
-20.5678
-20.5300
-20.5145
-20.5070
-20.5048
-15.6682
-15.5525
-11.5062
-11.4375
-11.3951
-11.3923
-11.3797
-11.3662
-11.3478
-11.3429
-11.3220
-11.2888
-11.2510
131.3s
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
-11.2482
-11.2450
-11.2354
-11.2151
-11.0780
-1.6086
-1.4733
-1.4558
-1.4275
-1.3766
-1.3613
-1.3358
-1.3262
-1.3133
-1.3084
-1.2101
-1.1669
-1.1589
-1.0723
-1.0387
-1.0229
-1.0061
-0.9851
-0.9661
-0.9432
-0.8932
-0.8849
-0.8579
-0.8482
-0.8369
-0.8051
-0.7974
-0.7805
-0.7717
-0.7698
-0.7438
-0.7315
-0.7275
-0.7186
-0.6997
-0.6939
-0.6837
-0.6741
-0.6646
-0.6485
-0.6457
-0.6428
-0.6356
-0.6328
-0.6288
-0.6217
-0.6138
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0.2244
-------------------------------------
Vector
Bfn.
----168
218
Vector
Bfn.
----213
141
Vector
Bfn.
----141
137
Vector
29 Occ=2.000000D+00 E=-1.473336D+00
MO Center= -6.0D-01, 5.6D+00, 5.0D-01, r^2= 1.7D+00
------------ ------------------- ------------ --------------0.397915 19 O s
164
0.364941 19 O s
0.254341 25 C s
163
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30 Occ=2.000000D+00 E=-1.455777D+00
MO Center= 7.4D-01, 1.3D+00, 6.0D-01, r^2= 3.6D+00
------------ ------------------- ------------ --------------0.350189 24 O s
209
0.309212 24 O s
0.295034 16 O s
137
0.246589 16 O s
31 Occ=2.000000D+00 E=-1.427535D+00
MO Center= 5.7D-01, 6.4D-01, 5.3D-01, r^2= 3.6D+00
------------ ------------------- ------------ --------------0.353366 16 O s
213
-0.323748 24 O s
0.290755 16 O s
209
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32 Occ=2.000000D+00 E=-1.376644D+00
MO Center= 1.6D+00, -5.4D-01, -2.5D+00, r^2= 9.9D-01
----- ------------ --------------195

0.485730 22 O s
190
-0.199887 22 O s
Vector
Bfn.
----177
110
Vector
Bfn.
----150
141
186
182
Vector
Bfn.
----231
168
83
Vector
Bfn.
----186
181
Vector
Bfn.
----204
199
Vector
Bfn.
----240
177
235
Vector
Bfn.
----83
231
213
Vector
----- ------------ --------------191

0.430471 22 O s
128
0.155466 15 C s
33 Occ=2.000000D+00 E=-1.361284D+00
MO Center= 2.5D+00, -2.4D+00, -7.1D-02, r^2= 1.3D+00
------------ ------------------- ------------ --------------0.422122 20 O s
173
0.374496 20 O s
0.255540 13 C s
172
-0.174450 20 O s
34 Occ=2.000000D+00 E=-1.335751D+00
MO Center= -1.3D+00, -1.4D+00, -5.7D-02, r^2= 3.5D+00
------------ ------------------- ------------ --------------0.424066 17 O s
146
0.351304 17 O s
-0.209017 16 O s
145
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0.164465 21 O s
137
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0.150719 21 O s
35 Occ=2.000000D+00 E=-1.326224D+00
MO Center= 1.3D-01, 4.5D+00, 6.1D-01, r^2= 2.2D+00
------------ ------------------- ------------ --------------0.418963 26 N s
227
0.332312 26 N s
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164
-0.192493 19 O s
0.177665 10 C s
226
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36 Occ=2.000000D+00 E=-1.313286D+00
MO Center= -3.2D+00, -2.2D+00, -6.8D-01, r^2= 4.9D+00
------------ ------------------- ------------ --------------0.449447 21 O s
182
0.398092 21 O s
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204
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MO Center= -3.0D-01, -4.0D+00, 1.9D+00, r^2= 3.9D+00
------------ ------------------- ------------ --------------0.462863 23 O s
200
0.405847 23 O s
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38 Occ=2.000000D+00 E=-1.210064D+00
MO Center= 1.2D+00, -3.0D+00, 3.4D-01, r^2= 2.0D+00
------------ ------------------- ------------ --------------0.422198 27 N s
236
0.349496 27 N s
-0.208833 20 O s
173
-0.184459 20 O s
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111
-0.162008 13 C px
39 Occ=2.000000D+00 E=-1.166949D+00
MO Center= 1.4D-01, 2.9D+00, 1.9D-01, r^2= 4.7D+00
------------ ------------------- ------------ --------------0.204707 10 C s
87
0.202594 10 C s
-0.175320 26 N s
56
0.173406 7 C s
-0.161399 24 O s
60
0.156667 7 C s
40 Occ=2.000000D+00 E=-1.158866D+00
MO Center= 4.0D-01, 2.0D+00, -1.2D+00, r^2= 4.7D+00

----- ------------ --------------65
0.258863 8 C s
74
-0.218852 9 C s
Vector
Bfn.
----96
91

----- ------------ --------------69
0.222756 8 C s
157
-0.194290 18 O py
41 Occ=2.000000D+00 E=-1.072277D+00
MO Center= 3.7D-01, 5.4D+00, 1.1D+00, r^2= 7.3D+00
------------ ------------------- ------------ --------------0.312361 11 C s
92
0.307249 11 C s
-0.161614 11 C s
Vector
42 Occ=2.000000D+00 E=-1.038686D+00
MO Center= 6.3D-01, -1.7D+00, 4.3D-01, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------20
0.206309 3 C s
24
0.202690 3 C s
Vector
Bfn.
----60
74
128
Vector
Bfn.
----29
101
Vector
Bfn.
----123
51
Vector
Bfn.
----123
51
Vector
Bfn.
----132
60
77
Vector
43 Occ=2.000000D+00 E=-1.022867D+00
MO Center= 3.2D-01, 1.7D+00, -4.8D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.228818 7 C s
132
-0.172014 15 C s
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56
0.159883 7 C s
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44 Occ=2.000000D+00 E=-1.006071D+00
MO Center= -1.6D+00, -1.6D+00, 1.2D-01, r^2= 9.4D+00
------------ ------------------- ------------ --------------0.237172 4 C s
33
0.212487 4 C s
0.160701 12 C s
2
0.153276 1 C s
45 Occ=2.000000D+00 E=-9.850521D-01
MO Center= 8.0D-01, -1.4D+00, -5.3D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.248010 14 C s
119
0.236268 14 C s
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46 Occ=2.000000D+00 E=-9.661246D-01
MO Center= 4.5D-01, -9.9D-01, -2.1D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.208044 14 C s
119
0.193070 14 C s
0.178405 6 C s
47 Occ=2.000000D+00 E=-9.432263D-01
MO Center= 5.7D-01, 1.2D+00, -1.6D+00, r^2= 5.4D+00
------------ ------------------- ------------ --------------0.286820 15 C s
128
0.259136 15 C s
0.189550 7 C s
157
0.175683 18 O py
-0.160783 9 C pz
48 Occ=2.000000D+00 E=-8.932100D-01
MO Center= -9.6D-01, -4.0D-01, 6.0D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------15
0.198125 2 C s
105
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101
Vector
Bfn.
----228
282
Vector
Bfn.
----51
60
66
Vector
Bfn.
----158
162
Vector
Bfn.
----42
38
24
Vector
Bfn.
----33
15
101
184
Vector
Bfn.
----157
86
69
-0.180591 12 C s
229
-0.176590 26 N py
49 Occ=2.000000D+00 E=-8.849083D-01
MO Center= -7.9D-02, 2.5D+00, 3.6D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.229088 26 N px
229
-0.173187 26 N py
0.158340 47 H s
50 Occ=2.000000D+00 E=-8.578905D-01
MO Center= 3.2D-01, 2.0D+00, -6.4D-01, r^2= 6.7D+00
------------ ------------------- ------------ --------------0.220121 6 C s
69
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76
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-0.167288 8 C px
210
0.151328 24 O px
51 Occ=2.000000D+00 E=-8.482006D-01
MO Center= 6.4D-02, 2.1D+00, -7.2D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.304833 18 O pz
76
-0.256848 9 C py
0.166840 18 O pz
52 Occ=2.000000D+00 E=-8.369009D-01
MO Center= -1.0D-02, -7.2D-01, 1.5D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.200876 5 C s
150
-0.166607 17 O s
0.161545 5 C s
76
0.160590 9 C py
-0.154035 3 C s
53 Occ=2.000000D+00 E=-8.051396D-01
MO Center= -1.8D+00, -2.6D+00, 3.6D-01, r^2= 7.3D+00
------------ ------------------- ------------ --------------0.253320 4 C s
105
-0.219527 12 C s
-0.202524 2 C s
29
0.177627 4 C s
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11
-0.168065 2 C s
0.164554 21 O py
54 Occ=2.000000D+00 E=-7.974482D-01
MO Center= 2.9D-01, 2.3D+00, -6.4D-01, r^2= 7.5D+00
------------ ------------------- ------------ --------------0.283623 18 O py
77
-0.220672 9 C pz
0.199251 10 C pz
161
0.197983 18 O py
0.186555 8 C s
228
-0.170848 26 N px
Vector
55 Occ=2.000000D+00 E=-7.805368D-01
MO Center= 5.3D-01, -1.7D-01, -2.6D-02, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------237
0.178684 27 N px
Vector
56 Occ=2.000000D+00 E=-7.716510D-01
MO Center= 7.4D-01, -3.3D-01, 1.8D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------237
0.204241 27 N px
211
0.169454 24 O py
Vector
Bfn.
----230
84
Vector
Bfn.
----220
156
218
167
Vector
Bfn.
----59
212
Vector
Bfn.
----156
41
57 Occ=2.000000D+00 E=-7.698162D-01
MO Center= 3.3D-01, 2.6D+00, 3.8D-01, r^2= 9.7D+00
------------ ------------------- ------------ ---------------0.197251 26 N pz
228
-0.182602 26 N px
0.180124 10 C px
58 Occ=2.000000D+00 E=-7.437982D-01
MO Center= 3.3D-02, 4.6D+00, 3.3D-01, r^2= 8.6D+00
------------ ------------------- ------------ --------------0.212830 25 C py
222
0.191013 25 C s
0.187022 18 O px
168
-0.177214 19 O s
0.161566 25 C s
96
-0.158643 11 C s
0.158495 19 O pz
165
0.156662 19 O px
59 Occ=2.000000D+00 E=-7.315494D-01
MO Center= -3.3D-02, 8.8D-01, -3.5D-03, r^2= 8.7D+00
------------ ------------------- ------------ --------------0.238108 7 C pz
158
0.210045 18 O pz
0.173312 24 O pz
60 Occ=2.000000D+00 E=-7.275067D-01
MO Center= -2.5D-01, -8.9D-01, 3.4D-01, r^2= 9.2D+00
------------ ------------------- ------------ --------------0.175285 18 O px
238
0.156844 27 N py
-0.155438 5 C pz
139
-0.151801 16 O py
Vector
61 Occ=2.000000D+00 E=-7.185557D-01
MO Center= 5.6D-02, 2.2D+00, 1.5D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------211
0.177580 24 O py
Vector
Bfn.
----129
193
Vector
Bfn.
----156
160
Vector
Bfn.
----156
230
Vector
62 Occ=2.000000D+00 E=-6.997064D-01
MO Center= 4.1D-01, 9.9D-02, -6.3D-01, r^2= 9.8D+00
------------ ------------------- ------------ --------------0.181761 15 C px
194
-0.159261 22 O pz
0.155166 22 O py
63 Occ=2.000000D+00 E=-6.938635D-01
MO Center= 1.2D-01, 1.1D+00, -5.3D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.217909 18 O px
139
0.177041 16 O py
0.162352 18 O px
64 Occ=2.000000D+00 E=-6.837084D-01
MO Center= 3.1D-01, 3.5D+00, -3.7D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.179351 18 O px
221
0.173281 25 C pz
0.151886 26 N pz
65 Occ=2.000000D+00 E=-6.740611D-01
MO Center= 6.3D-01, 8.5D-01, 7.2D-02, r^2= 1.9D+01

----- ------------ --------------194
0.144447 22 O pz

----- ------------ --------------95
0.130004 11 C pz
Vector
66 Occ=2.000000D+00 E=-6.646144D-01
MO Center= 8.3D-01, -4.2D-01, -3.5D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------130
0.151080 15 C py
Vector
Bfn.
----95
210
Vector
Bfn.
----165
168
94
Vector
Bfn.
----175
177
67 Occ=2.000000D+00 E=-6.485351D-01
MO Center= -2.4D-05, 9.8D-01, 2.0D-01, r^2= 1.9D+01
------------ ------------------- ------------ ---------------0.144483 11 C pz
85
0.138864 10 C py
-0.135321 24 O px
68 Occ=2.000000D+00 E=-6.456549D-01
MO Center= -1.9D-01, 3.3D+00, 2.8D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.252745 19 O px
219
-0.193612 25 C px
-0.180736 19 O s
221
-0.180472 25 C pz
0.155582 11 C py
166
-0.155628 19 O py
69 Occ=2.000000D+00 E=-6.428075D-01
MO Center= -6.5D-02, -2.0D+00, -8.9D-02, r^2= 1.0D+01
------------ ------------------- ------------ ---------------0.178565 20 O py
111
0.168241 13 C px
-0.158897 20 O s
Vector
70 Occ=2.000000D+00 E=-6.356363D-01
MO Center= -5.9D-02, 8.3D-01, 4.3D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------84
0.156612 10 C px
Vector
Bfn.
----192
131
158
71 Occ=2.000000D+00 E=-6.327501D-01
MO Center= 3.0D-01, 6.5D-01, -1.5D+00, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.237575 22 O px
130
0.225035 15 C py
-0.183207 15 C pz
270
0.172871 41 H s
0.169594 18 O pz
196
0.159852 22 O px
Vector
72 Occ=2.000000D+00 E=-6.288370D-01
MO Center= -4.0D-03, -1.6D+00, 1.2D+00, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------201
0.230476 23 O px
13
0.170906 2 C py
Vector
Bfn.
----184
250
Vector
73 Occ=2.000000D+00 E=-6.216638D-01
MO Center= -1.7D+00, -8.7D-01, -7.9D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.308078 21 O py
188
0.188094 21 O py
0.172706 31 H s
102
0.161473 12 C px
74 Occ=2.000000D+00 E=-6.138475D-01
MO Center= 2.1D-01, 4.7D+00, 1.2D+00, r^2= 1.5D+01

----- ------------ ------------------- ------------ --------------93
0.250260 11 C px
94
-0.232375 11 C py
288
0.207537 50 H s
289
0.164234 50 H s
Vector
Bfn.
----112
156
75 Occ=2.000000D+00 E=-6.075958D-01
MO Center= 7.7D-01, -2.5D-01, -1.0D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.140177 13 C py
66
0.135801 8 C px
-0.134156 18 O px
Vector
76 Occ=2.000000D+00 E=-5.994520D-01
MO Center= 6.5D-01, -3.0D-01, -2.3D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------211
0.165599 24 O py
66
0.160806 8 C px
Vector
77 Occ=2.000000D+00 E=-5.913889D-01
MO Center= 1.6D-01, 6.7D-01, -5.2D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------158
-0.163983 18 O pz
68
0.158523 8 C pz
Vector
Bfn.
----122
252
78 Occ=2.000000D+00 E=-5.885385D-01
MO Center= 1.5D+00, -2.4D+00, -4.4D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.223049 14 C pz
121
-0.180767 14 C py
0.165533 32 H s
Vector
79 Occ=2.000000D+00 E=-5.764372D-01
MO Center= -7.7D-02, 5.2D-01, 1.9D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------211
0.182597 24 O py
Vector
80 Occ=2.000000D+00 E=-5.704796D-01
MO Center= 2.5D-01, 2.3D+00, 5.0D-01, r^2= 2.3D+01
----- ------------ ------------------- ------------ --------------167
-0.168581 19 O pz
95
0.154321 11 C pz
Vector
81 Occ=2.000000D+00 E=-5.623715D-01
MO Center= 5.4D-02, -1.9D+00, 5.0D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------14
0.173666 2 C pz
203
0.161870 23 O pz
Vector
Bfn.
----211
215
Vector
82 Occ=2.000000D+00 E=-5.524690D-01
MO Center= -3.9D-01, -4.5D-01, -1.2D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.192034 24 O py
58
-0.160946 7 C py
0.157341 24 O py
183
0.154315 21 O px
83 Occ=2.000000D+00 E=-5.494476D-01
MO Center= -1.8D+00, -2.3D+00, -2.1D-01, r^2= 8.8D+00
----- ------------ --------------103

0.223592 12 C py
183
0.186307 21 O px
Vector
Bfn.
----138
148
Vector
Bfn.
----212
174
112
Vector
Bfn.
----212
120
Vector
Bfn.
----23
238
120
Vector
Bfn.
----194
138
Vector
Bfn.
----202
103
24
Vector
Bfn.
----202
239
194
Vector
----- ------------ --------------185

0.196089 21 O pz
149
-0.173506 17 O pz
84 Occ=2.000000D+00 E=-5.425431D-01
MO Center= -2.0D-01, -1.7D+00, -1.6D-01, r^2= 9.5D+00
------------ ------------------- ------------ --------------0.292517 16 O px
142
0.240889 16 O px
0.166590 17 O py
85 Occ=2.000000D+00 E=-5.364017D-01
MO Center= 1.3D+00, -1.8D+00, -2.9D-02, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.223018 24 O pz
216
0.186208 24 O pz
0.185013 20 O px
175
0.177619 20 O py
-0.153506 13 C py
121
0.150750 14 C py
86 Occ=2.000000D+00 E=-5.339953D-01
MO Center= 1.1D+00, -2.0D-02, 2.3D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.377622 24 O pz
216
0.311659 24 O pz
-0.160173 14 C px
87 Occ=2.000000D+00 E=-5.262075D-01
MO Center= 8.0D-01, -2.1D+00, -2.0D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.179278 3 C pz
194
0.178944 22 O pz
-0.177865 27 N py
174
-0.164566 20 O px
0.151600 14 C px
88 Occ=2.000000D+00 E=-5.112689D-01
MO Center= 4.7D-01, -9.5D-01, -1.2D+00, r^2= 8.0D+00
------------ ------------------- ------------ --------------0.269116 22 O pz
198
0.210718 22 O pz
-0.170964 16 O px
89 Occ=2.000000D+00 E=-5.083597D-01
MO Center= -8.4D-01, -2.3D+00, 4.3D-01, r^2= 9.3D+00
------------ ------------------- ------------ --------------0.198233 23 O py
138
0.182037 16 O px
0.159453 12 C py
142
0.158796 16 O px
-0.156448 3 C s
90 Occ=2.000000D+00 E=-4.930586D-01
MO Center= 1.2D+00, -2.9D+00, -1.8D-01, r^2= 8.9D+00
------------ ------------------- ------------ --------------0.178841 23 O py
176
-0.170347 20 O pz
-0.159757 27 N pz
175
0.158028 20 O py
-0.156358 22 O pz
122
0.150105 14 C pz
91 Occ=2.000000D+00 E=-4.903732D-01
MO Center= -7.2D-01, 5.8D+00, 4.8D-01, r^2= 3.5D+00
----- ------------ --------------166

0.535739 19 O py
231
0.330794 26 N s
96
-0.180518 11 C s
167
0.172400 19 O pz
Vector
Bfn.
----193
197
69
Vector
Bfn.
----234
167
228
165
Vector
Bfn.
----193
192
140
Vector
Bfn.
----140
230
234
Vector
Bfn.
----149
148
33
152
31
Vector
Bfn.
----183
153
32
102
Vector
----- ------------ --------------170

0.400097 19 O py
233
0.191934 26 N py
222
-0.175302 25 C s
224
0.161360 25 C py
92 Occ=2.000000D+00 E=-4.747479D-01
MO Center= 4.6D-01, -6.6D-01, -1.2D+00, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.288854 22 O py
192
0.278915 22 O px
0.239593 22 O py
196
0.222979 22 O px
-0.177004 8 C s
140
-0.164357 16 O pz
93 Occ=2.000000D+00 E=-4.699619D-01
MO Center= -9.7D-02, 3.4D+00, 2.8D-01, r^2= 9.4D+00
------------ ------------------- ------------ --------------0.327104 26 N pz
230
0.317342 26 N pz
-0.242522 19 O pz
171
-0.196535 19 O pz
-0.180556 26 N px
140
0.178025 16 O pz
0.177496 19 O px
232
-0.175507 26 N px
94 Occ=2.000000D+00 E=-4.685970D-01
MO Center= 3.4D-01, -1.5D+00, -7.6D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.315446 22 O py
197
0.263517 22 O py
0.202526 22 O px
196
0.161347 22 O px
0.157503 16 O pz
4
0.156705 1 C py
95 Occ=2.000000D+00 E=-4.666115D-01
MO Center= -2.1D-01, 1.2D-01, 2.4D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.219711 16 O pz
144
0.177217 16 O pz
-0.164403 26 N pz
167
0.162605 19 O pz
-0.160428 26 N pz
139
0.155500 16 O py
96 Occ=2.000000D+00 E=-4.571846D-01
MO Center= -1.4D+00, -2.5D+00, 1.8D-01, r^2= 7.3D+00
------------ ------------------- ------------ --------------0.215773 17 O pz
202
0.207657 23 O py
-0.204441 17 O py
185
0.193879 21 O pz
-0.192542 4 C s
153
0.182910 17 O pz
-0.177598 17 O py
206
0.165472 23 O py
0.161298 4 C py
6
0.159799 1 C s
97 Occ=2.000000D+00 E=-4.340450D-01
MO Center= -2.0D+00, -2.5D+00, 1.3D-01, r^2= 6.3D+00
------------ ------------------- ------------ ---------------0.267031 21 O px
149
0.258373 17 O pz
0.222114 17 O pz
187
-0.223110 21 O px
-0.216646 4 C pz
4
-0.198385 1 C py
0.176957 12 C px
202
-0.173815 23 O py
98 Occ=2.000000D+00 E=-4.185401D-01
MO Center= -1.4D+00, -2.8D+00, 6.4D-01, r^2= 7.2D+00

----- ------------ --------------24
0.257470 3 C s
147
-0.208162 17 O px
187
0.193754 21 O px
21
-0.175923 3 C px
207
0.168830 23 O pz
Vector
Bfn.
----203
207
183
185
202

----- ------------ --------------183
0.225007 21 O px
203
0.199685 23 O pz
12
0.177301 2 C px
151
-0.173321 17 O px
201
-0.165499 23 O px
99 Occ=2.000000D+00 E=-4.116922D-01
MO Center= -9.9D-01, -3.0D+00, 5.9D-01, r^2= 8.6D+00
------------ ------------------- ------------ --------------0.269317 23 O pz
148
0.249059 17 O py
0.217818 23 O pz
152
0.211169 17 O py
-0.196516 21 O px
176
0.193777 20 O pz
0.172464 21 O pz
187
-0.163696 21 O px
0.157379 23 O py
24
0.156549 3 C s
Vector 100 Occ=2.000000D+00 E=-3.985351D-01

MO Center= 1.6D+00, -2.4D+00, 1.6D-02, r^2= 5.6D+00
----- ------------ ------------------- ------------ --------------174
0.338191 20 O px
176
-0.264857 20 O pz
178
0.257304 20 O px
240
0.249996 27 N s
175
-0.234047 20 O py
180
-0.194613 20 O pz
148
0.191022 17 O py
123
-0.188657 14 C s
179
-0.172803 20 O py
115
0.162643 13 C px
Vector 101 Occ=2.000000D+00 E=-3.957173D-01
MO Center= -1.6D+00, -2.8D+00, 7.7D-02, r^2= 8.5D+00
----- ------------ ------------------- ------------ --------------185
0.313273 21 O pz
189
0.269752 21 O pz
104
-0.211878 12 C pz
12
0.171866 2 C px
176
-0.168582 20 O pz
32
0.165852 4 C pz
249
0.151359 30 H s
Vector 102 Occ=2.000000D+00 E=-3.857332D-01
MO Center= -6.4D-01, -3.2D+00, 1.0D+00, r^2= 7.2D+00
----- ------------ ------------------- ------------ --------------203
0.360734 23 O pz
207
0.300125 23 O pz
185
-0.201082 21 O pz
14
-0.192798 2 C pz
176
-0.186057 20 O pz
189
-0.173684 21 O pz
3
0.150035 1 C px
180
-0.150415 20 O pz
Vector 103 Occ=2.000000D+00 E=-3.538704D-01
MO Center= 1.1D+00, -2.6D+00, 3.9D-01, r^2= 3.8D+00
----- ------------ ------------------- ------------ --------------243
-0.300717 27 N pz
239
-0.284764 27 N pz
242
0.279587 27 N py
238
0.277959 27 N py
176
0.199043 20 O pz
174
0.182577 20 O px
180
0.180777 20 O pz
175
-0.166807 20 O py
178
0.159972 20 O px
Vector 104 Occ=2.000000D+00 E=-1.707210D-01
MO Center= -1.6D+00, -3.4D+00, 9.3D-01, r^2= 2.5D+00
----- ------------ ------------------- ------------ ---------------
9
7
293
6
105
0.381753 1 C pz
-0.331504 1 C px
-0.241704 52 H s
-0.185107 1 C s
0.154584 12 C s
5
3
263
24
259
0.354118 1 C pz
-0.301793 1 C px
-0.218789 37 H s
0.159990 3 C s
-0.151653 35 H s
Vector 105 Occ=0.000000D+00 E=-1.816460D-02

MO Center= 8.5D-02, 3.4D+00, -1.3D+00, r^2= 2.0D+00
----- ------------ ------------------- ------------ --------------79
0.624910 9 C px
75
0.473332 9 C px
160
-0.395252 18 O px
156
-0.314885 18 O px
231
-0.253980 26 N s
291
0.200534 51 H s
60
-0.181220 7 C s
90
0.170823 10 C pz
Vector 106 Occ=0.000000D+00 E= 1.195127D-01
MO Center= -2.3D-01, 5.8D+00, 8.1D-01, r^2= 3.1D+00
----- ------------ ------------------- ------------ --------------225
0.502668 25 C pz
287
-0.497345 49 H s
285
0.478928 48 H s
78
-0.382860 9 C s
221
0.374139 25 C pz
223
-0.349091 25 C px
171
-0.345026 19 O pz
234
-0.274501 26 N pz
219
-0.259281 25 C px
167
-0.237978 19 O pz
Vector 107 Occ=0.000000D+00 E= 1.399566D-01
MO Center= 4.5D-01, 1.6D+00, -1.3D+00, r^2= 5.2D+00
----- ------------ ------------------- ------------ --------------159
0.943661 18 O s
71
-0.639885 8 C py
78
-0.427292 9 C s
81
0.428144 9 C pz
141
-0.394042 16 O s
265
0.385205 38 H s
60
0.375473 7 C s
67
-0.343226 8 C py
291
-0.326726 51 H s
271
0.323001 41 H s
Vector 108 Occ=0.000000D+00 E= 1.610575D-01
MO Center= -6.9D-01, 2.7D+00, 2.6D-02, r^2= 7.3D+00
----- ------------ ------------------- ------------ --------------291
1.138531 51 H s
265
0.887500 38 H s
60
-0.847329 7 C s
281
0.837875 46 H s
87
-0.828149 10 C s
275
0.713476 43 H s
88
0.592177 10 C px
80
-0.560983 9 C py
51
-0.549287 6 C s
222
0.338449 25 C s
Vector 109 Occ=0.000000D+00 E= 1.769179D-01
MO Center= 1.3D+00, 3.8D+00, 1.2D+00, r^2= 8.3D+00
----- ------------ ------------------- ------------ --------------96
1.127864 11 C s
283
-0.983835 47 H s
231
0.963729 26 N s
289
-0.782250 50 H s
213
0.752789 24 O s
279
-0.591991 45 H s
285
-0.462897 48 H s
287
-0.412562 49 H s
89
-0.383784 10 C py
61
-0.372063 7 C px
Vector 110 Occ=0.000000D+00 E= 1.921406D-01
MO Center= -2.1D-02, 3.8D+00, -9.6D-01, r^2= 8.8D+00
----- ------------ ------------------- ------------ --------------265
1.735372 38 H s
78
-1.292454 9 C s
80
87
275
88
-0.909152 9 C py
0.528131 10 C s
-0.458369 43 H s
-0.388957 10 C px
291
96
289
79
-0.553147 51 H s
-0.525252 11 C s
0.404310 50 H s
0.332602 9 C px
Vector 111 Occ=0.000000D+00 E= 1.982627D-01

MO Center= 1.6D+00, -5.2D-01, -3.7D-02, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------96
0.747450 11 C s
273
0.622494 42 H s
275
-0.514221 43 H s
289
-0.457254 50 H s
255
0.440155 33 H s
279
0.427159 45 H s
87
0.419517 10 C s
117
0.364882 13 C pz
265
0.350100 38 H s
213
-0.339537 24 O s
Vector 112 Occ=0.000000D+00 E= 2.047516D-01
MO Center= 1.5D+00, 4.9D-01, 3.8D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------96
0.856598 11 C s
69
-0.677868 8 C s
273
0.677448 42 H s
279
0.657822 45 H s
213
-0.645779 24 O s
289
-0.593763 50 H s
60
0.523732 7 C s
287
-0.371083 49 H s
51
0.353223 6 C s
285
-0.352970 48 H s
Vector 113 Occ=0.000000D+00 E= 2.214454D-01
MO Center= -1.1D+00, 5.9D-01, -7.3D-02, r^2= 9.0D+00
----- ------------ ------------------- ------------ --------------275
1.227322 43 H s
281
-1.092690 46 H s
52
0.914761 6 C px
60
0.719312 7 C s
132
-0.686935 15 C s
69
-0.674086 8 C s
273
0.647267 42 H s
51
-0.636710 6 C s
251
0.638798 31 H s
63
0.602166 7 C pz
Vector 114 Occ=0.000000D+00 E= 2.243807D-01
MO Center= -6.3D-01, 3.4D+00, 7.9D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------96
1.389057 11 C s
291
-1.195896 51 H s
87
1.175318 10 C s
287
-0.852748 49 H s
285
-0.794188 48 H s
222
-0.674153 25 C s
88
-0.644371 10 C px
78
-0.640119 9 C s
281
0.632600 46 H s
277
0.602458 44 H s
Vector 115 Occ=0.000000D+00 E= 2.328828D-01
MO Center= 1.2D-01, 4.1D+00, 7.7D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------87
1.414344 10 C s
96
-0.968337 11 C s
285
0.929463 48 H s
287
0.827210 49 H s
289
-0.684907 50 H s
78
-0.632964 9 C s
283
-0.634138 47 H s
291
-0.622098 51 H s
97
0.602994 11 C px
222
0.540690 25 C s
Vector 116 Occ=0.000000D+00 E= 2.417364D-01
MO Center= 1.1D+00, -1.4D+00, -6.5D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------123
1.226320 14 C s
253
-0.769209 32 H s
132
255
87
267
0.697175
-0.603488
-0.552675
-0.516886
15
33
10
39
C
H
C
H
s
s
s
s
269
195
133
261
-0.623653
0.564495
-0.530140
-0.462230
40
22
15
36
H
O
C
H
s
s
px
s
Vector 117 Occ=0.000000D+00 E= 2.464444D-01

MO Center= 4.0D-01, 1.2D+00, -5.8D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------273
1.038383 42 H s
78
0.694914 9 C s
51
-0.656370 6 C s
265
-0.610941 38 H s
277
0.605330 44 H s
60
-0.594814 7 C s
269
-0.596669 40 H s
70
-0.588709 8 C px
89
-0.582112 10 C py
96
-0.563806 11 C s
Vector 118 Occ=0.000000D+00 E= 2.585713D-01
MO Center= 5.1D-01, -2.0D+00, 7.3D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------132
0.998359 15 C s
261
0.968197 36 H s
271
-0.850983 41 H s
295
0.675678 53 H s
204
-0.637557 23 O s
15
-0.572794 2 C s
269
-0.556356 40 H s
87
-0.518104 10 C s
25
-0.387015 3 C px
281
-0.361075 46 H s
Vector 119 Occ=0.000000D+00 E= 2.612344D-01
MO Center= 2.7D-01, 2.2D+00, 2.2D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------87
0.999527 10 C s
69
0.876372 8 C s
281
-0.818399 46 H s
62
-0.759324 7 C py
88
0.752650 10 C px
81
-0.691556 9 C pz
289
0.687819 50 H s
53
-0.648121 6 C py
285
-0.637802 48 H s
271
0.599154 41 H s
Vector 120 Occ=0.000000D+00 E= 2.654866D-01
MO Center= 9.4D-01, -1.2D+00, -9.4D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------132
-1.114564 15 C s
123
1.096185 14 C s
271
1.030958 41 H s
269
0.627632 40 H s
24
-0.622575 3 C s
253
-0.612728 32 H s
295
0.574115 53 H s
257
-0.550744 34 H s
51
0.516947 6 C s
54
-0.500535 6 C pz
Vector 121 Occ=0.000000D+00 E= 2.769294D-01
MO Center= -7.1D-01, -2.9D-01, 7.3D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------60
0.766895 7 C s
281
-0.648099 46 H s
293
0.629597 52 H s
33
-0.608097 4 C s
291
0.605779 51 H s
277
0.567786 44 H s
42
-0.562345 5 C s
78
-0.512294 9 C s
24
-0.499597 3 C s
69
0.494266 8 C s
Vector 122 Occ=0.000000D+00 E= 2.820979D-01
MO Center= 3.2D-01, 4.7D+00, 1.0D+00, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------287
1.422962 49 H s
285
-1.035646 48 H s
99
273
279
277
-0.982212
-0.621683
0.483396
-0.415731
11
42
45
44
C
H
H
H
pz
s
s
s
97
69
89
60
0.725120 11 C px
0.539808 8 C s
-0.419009 10 C py
-0.382008 7 C s
Vector 123 Occ=0.000000D+00 E= 2.836433D-01

MO Center= 5.1D-01, 3.2D+00, 5.1D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------285
1.026324 48 H s
273
-0.908270 42 H s
69
0.827658 8 C s
287
-0.815884 49 H s
279
0.668102 45 H s
231
0.653681 26 N s
97
-0.621486 11 C px
99
0.622880 11 C pz
89
-0.608922 10 C py
90
-0.546905 10 C pz
Vector 124 Occ=0.000000D+00 E= 2.889840D-01
MO Center= 7.0D-01, 4.8D-01, -6.1D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------271
1.029978 41 H s
123
-0.819259 14 C s
289
-0.778585 50 H s
69
0.657382 8 C s
135
0.632310 15 C pz
96
0.564627 11 C s
51
-0.555065 6 C s
273
-0.545470 42 H s
283
0.526231 47 H s
257
0.506821 34 H s
Vector 125 Occ=0.000000D+00 E= 2.937725D-01
MO Center= -2.0D+00, -1.4D+00, -2.3D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------251
0.787217 31 H s
186
-0.638099 21 O s
87
0.592005 10 C s
275
-0.592808 43 H s
106
-0.578933 12 C px
249
0.532475 30 H s
247
-0.524940 29 H s
69
0.488949 8 C s
245
-0.482349 28 H s
150
0.447553 17 O s
Vector 126 Occ=0.000000D+00 E= 2.976851D-01
MO Center= 8.1D-01, 2.4D+00, 4.5D-01, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------283
1.170019 47 H s
289
-1.073878 50 H s
96
0.936686 11 C s
231
-0.794719 26 N s
249
-0.569475 30 H s
105
0.547093 12 C s
195
-0.509985 22 O s
98
-0.492495 11 C py
279
-0.470010 45 H s
232
-0.451676 26 N px
Vector 127 Occ=0.000000D+00 E= 3.032419D-01
MO Center= -1.2D+00, -1.4D+00, -7.4D-02, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------249
0.776627 30 H s
263
0.774686 37 H s
271
-0.646863 41 H s
275
0.616750 43 H s
150
0.549600 17 O s
269
0.545757 40 H s
135
-0.515829 15 C pz
42
-0.500990 5 C s
52
0.482220 6 C px
18
-0.474582 2 C pz
Vector 128 Occ=0.000000D+00 E= 3.097310D-01
MO Center= -8.8D-01, -4.9D-01, -3.2D-01, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------105
1.139468 12 C s
247
-0.939857 29 H s
249
69
96
107
-0.765407 30 H s
-0.692599 8 C s
-0.620754 11 C s
-0.541321 12 C py
51
78
123
289
0.735718 6 C
0.655357 9 C
-0.615269 14 C
0.534037 50 H
s
s
s
s
Vector 129 Occ=0.000000D+00 E= 3.146700D-01

MO Center= 6.0D-01, -7.3D-01, -4.6D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------51
1.376852 6 C s
78
1.097012 9 C s
257
1.031225 34 H s
60
-0.864202 7 C s
124
-0.681658 14 C px
87
-0.642437 10 C s
253
-0.618630 32 H s
90
0.615449 10 C pz
222
0.589806 25 C s
275
-0.572692 43 H s
Vector 130 Occ=0.000000D+00 E= 3.192067D-01
MO Center= -2.5D-01, -1.4D+00, 3.1D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------24
1.007716 3 C s
78
-0.978612 9 C s
295
-0.864799 53 H s
293
0.808553 52 H s
90
-0.789871 10 C pz
123
0.746474 14 C s
33
-0.698126 4 C s
253
-0.693120 32 H s
51
-0.491720 6 C s
60
0.464003 7 C s
Vector 131 Occ=0.000000D+00 E= 3.220175D-01
MO Center= 3.1D-01, -1.4D+00, -4.7D-01, r^2= 2.2D+01
----- ------------ ------------------- ------------ --------------257
1.304157 34 H s
105
0.860813 12 C s
33
0.771254 4 C s
123
-0.757688 14 C s
60
0.684717 7 C s
293
-0.680064 52 H s
124
-0.659384 14 C px
78
-0.651766 9 C s
222
-0.622671 25 C s
247
-0.609472 29 H s
Vector 132 Occ=0.000000D+00 E= 3.297058D-01
MO Center= 5.9D-01, -5.3D-01, -3.2D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------132
1.115786 15 C s
87
0.852387 10 C s
69
-0.797185 8 C s
257
0.767202 34 H s
269
-0.731574 40 H s
124
-0.708491 14 C px
295
0.696758 53 H s
61
0.668882 7 C px
255
-0.665702 33 H s
81
-0.609442 9 C pz
Vector 133 Occ=0.000000D+00 E= 3.345930D-01
MO Center= 3.0D-03, 1.5D-01, -2.9D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------54
0.887678 6 C pz
62
0.755903 7 C py
89
0.741536 10 C py
293
-0.729413 52 H s
69
0.647749 8 C s
275
0.636545 43 H s
222
0.621086 25 C s
70
-0.595190 8 C px
267
0.571823 39 H s
33
0.538669 4 C s
Vector 134 Occ=0.000000D+00 E= 3.417047D-01
MO Center= -1.9D-01, -2.3D+00, 1.6D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------263
1.041404 37 H s
255
1.010459 33 H s
15
105
90
253
-0.878887 2 C s
-0.773650 12 C s
-0.650109 10 C pz
-0.598459 32 H s
247
295
222
124
0.871984
-0.735547
-0.633452
0.579104
29
53
25
14
H
H
C
C
s
s
s
px
Vector 135 Occ=0.000000D+00 E= 3.488889D-01

MO Center= 2.7D-01, 5.7D-01, 4.8D-01, r^2= 2.8D+01
----- ------------ ------------------- ------------ --------------222
1.799067 25 C s
96
-0.982084 11 C s
98
0.911855 11 C py
253
-0.700280 32 H s
223
0.678125 25 C px
105
0.641716 12 C s
126
0.639024 14 C pz
99
0.624447 11 C pz
255
0.622732 33 H s
225
0.547114 25 C pz
Vector 136 Occ=0.000000D+00 E= 3.528288D-01
MO Center= 3.1D-01, 8.8D-01, 3.0D-01, r^2= 2.8D+01
----- ------------ ------------------- ------------ --------------222
1.659438 25 C s
123
-1.066949 14 C s
96
-1.002739 11 C s
132
-0.944861 15 C s
98
0.912737 11 C py
259
-0.708498 35 H s
223
0.702091 25 C px
99
0.668749 11 C pz
78
-0.657348 9 C s
253
0.567152 32 H s
Vector 137 Occ=0.000000D+00 E= 3.542523D-01
MO Center= 7.6D-01, -2.5D+00, -1.2D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------255
-1.043134 33 H s
253
1.025779 32 H s
295
-0.852492 53 H s
125
0.770921 14 C py
277
0.722175 44 H s
42
-0.601848 5 C s
126
-0.581765 14 C pz
293
-0.541890 52 H s
114
-0.515081 13 C s
33
0.491379 4 C s
Vector 138 Occ=0.000000D+00 E= 3.760634D-01
MO Center= 5.8D-02, -8.7D-01, 1.8D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------72
-0.937759 8 C pz
15
0.925813 2 C s
24
-0.899375 3 C s
295
0.864515 53 H s
134
-0.800567 15 C py
263
-0.803883 37 H s
269
-0.725840 40 H s
43
0.622599 5 C px
222
0.547877 25 C s
114
-0.524064 13 C s
Vector 139 Occ=0.000000D+00 E= 3.807631D-01
MO Center= -4.3D-01, -1.3D+00, -1.4D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------132
1.310280 15 C s
249
0.992627 30 H s
277
0.853935 44 H s
263
-0.821371 37 H s
60
0.754036 7 C s
72
0.744563 8 C pz
105
-0.747330 12 C s
222
0.735860 25 C s
69
-0.732018 8 C s
71
0.713033 8 C py
Vector 140 Occ=0.000000D+00 E= 3.833078D-01
MO Center= -5.4D-03, 1.2D+00, -3.0D-02, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------222
1.582128 25 C s
53
-1.110072 6 C py
71
60
132
63
0.968900 8 C
0.885674 7 C
0.830931 15 C
-0.675806 7 C
py
s
s
pz
87
168
51
135
-0.934257 10 C s
-0.864590 19 O s
-0.748762 6 C s
0.646771 15 C pz
Vector 141 Occ=0.000000D+00 E= 3.898516D-01

MO Center= 3.0D-01, 9.9D-02, -2.2D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------69
1.559902 8 C s
132
-1.178475 15 C s
90
1.023240 10 C pz
81
0.908557 9 C pz
240
0.910256 27 N s
27
0.731214 3 C pz
223
-0.652862 25 C px
96
0.639543 11 C s
61
0.635720 7 C px
295
-0.620913 53 H s
Vector 142 Occ=0.000000D+00 E= 3.930825D-01
MO Center= 2.7D-01, -1.2D-01, 2.6D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------240
-1.161178 27 N s
61
1.068895 7 C px
69
0.863015 8 C s
89
-0.842646 10 C py
24
0.826362 3 C s
114
0.799653 13 C s
168
-0.711745 19 O s
132
-0.702430 15 C s
42
0.658500 5 C s
223
-0.633586 25 C px
Vector 143 Occ=0.000000D+00 E= 4.056956D-01
MO Center= -1.1D+00, -2.8D+00, -2.6D-02, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------245
1.501979 28 H s
6
-1.266498 1 C s
8
0.712616 1 C py
123
-0.674440 14 C s
247
-0.640319 29 H s
24
0.624014 3 C s
114
0.588439 13 C s
134
-0.550418 15 C py
53
-0.490256 6 C py
132
0.489902 15 C s
Vector 144 Occ=0.000000D+00 E= 4.118800D-01
MO Center= -3.4D-01, -7.8D-01, -3.4D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------90
1.060335 10 C pz
15
-0.929758 2 C s
51
-0.888166 6 C s
62
-0.870918 7 C py
6
0.804353 1 C s
134
-0.784345 15 C py
245
-0.702234 28 H s
25
-0.658629 3 C px
81
0.629818 9 C pz
105
-0.622908 12 C s
Vector 145 Occ=0.000000D+00 E= 4.173353D-01
MO Center= -1.2D+00, -2.1D+00, -5.0D-02, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------249
1.033803 30 H s
247
-0.907382 29 H s
15
-0.876645 2 C s
51
0.743281 6 C s
114
-0.733192 13 C s
25
-0.687345 3 C px
62
0.681566 7 C py
108
0.639169 12 C pz
90
-0.635627 10 C pz
245
0.629881 28 H s
Vector 146 Occ=0.000000D+00 E= 4.256514D-01
MO Center= 5.6D-01, -9.7D-01, -6.3D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------114
1.542020 13 C s
54
-0.967661 6 C pz
133
70
126
240
-0.937131 15 C px
0.804501 8 C px
-0.649416 14 C pz
-0.646403 27 N s
60
273
43
89
0.910192 7 C s
-0.728992 42 H s
0.644720 5 C px
0.641785 10 C py
Vector 147 Occ=0.000000D+00 E= 4.305837D-01

MO Center= -5.4D-01, 6.7D-01, -3.1D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------60
1.533672 7 C s
89
1.231878 10 C py
87
-1.160119 10 C s
62
1.060942 7 C py
159
-0.956792 18 O s
80
-0.903336 9 C py
63
-0.792514 7 C pz
224
0.663304 25 C py
53
-0.653252 6 C py
81
-0.648280 9 C pz
Vector 148 Occ=0.000000D+00 E= 4.435987D-01
MO Center= -9.5D-01, -6.6D-01, -2.4D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------60
1.330015 7 C s
114
-1.061019 13 C s
24
1.009989 3 C s
78
0.959440 9 C s
105
-0.961747 12 C s
89
0.934662 10 C py
51
-0.849804 6 C s
80
-0.828279 9 C py
293
-0.790311 52 H s
42
-0.722368 5 C s
Vector 149 Occ=0.000000D+00 E= 4.513532D-01
MO Center= -9.1D-01, -1.4D+00, 8.9D-02, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------51
1.496294 6 C s
24
-1.328742 3 C s
62
1.046175 7 C py
90
-0.948532 10 C pz
245
-0.936330 28 H s
114
0.876719 13 C s
52
0.830836 6 C px
54
0.774773 6 C pz
44
-0.768511 5 C py
27
0.690238 3 C pz
Vector 150 Occ=0.000000D+00 E= 4.539020D-01
MO Center= 3.7D-01, -1.6D+00, -2.7D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------114
1.283968 13 C s
123
-0.978775 14 C s
25
-0.938294 3 C px
259
0.871597 35 H s
125
-0.830752 14 C py
42
-0.793602 5 C s
243
0.764483 27 N pz
54
0.756259 6 C pz
117
-0.723905 13 C pz
116
-0.664752 13 C py
Vector 151 Occ=0.000000D+00 E= 4.711965D-01
MO Center= -3.8D-01, -2.4D+00, 1.3D+00, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------26
-1.162344 3 C py
18
1.107522 2 C pz
44
-0.927571 5 C py
245
0.890868 28 H s
42
0.857587 5 C s
7
0.798962 1 C px
261
-0.679956 36 H s
24
-0.673674 3 C s
43
0.639984 5 C px
17
-0.634136 2 C py
Vector 152 Occ=0.000000D+00 E= 4.847730D-01
MO Center= -3.3D-01, 3.1D+00, 4.8D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------87
2.629897 10 C s
168
-1.603637 19 O s
223
225
222
81
-1.550020 25 C px
-1.220764 25 C pz
1.055817 25 C s
-0.999720 9 C pz
231
96
232
62
-1.413036 26 N s
1.157695 11 C s
1.022849 26 N px
-0.887956 7 C py
Vector 153 Occ=0.000000D+00 E= 4.955511D-01

MO Center= -1.4D+00, -1.9D+00, 1.8D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------51
1.299848 6 C s
108
-1.266162 12 C pz
33
1.152910 4 C s
36
-1.145768 4 C pz
16
-0.993756 2 C px
105
-0.947619 12 C s
34
-0.914159 4 C px
15
-0.877667 2 C s
52
0.865162 6 C px
106
-0.831659 12 C px
Vector 154 Occ=0.000000D+00 E= 5.194024D-01
MO Center= -2.8D-01, -1.0D+00, 5.1D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------51
-1.763405 6 C s
42
1.742547 5 C s
24
-1.340393 3 C s
26
-1.275196 3 C py
43
1.174981 5 C px
25
1.057898 3 C px
69
1.023341 8 C s
52
-0.974604 6 C px
72
0.886317 8 C pz
17
0.713784 2 C py
-----------------------------------------------------------write
read
awrite
aread
wait
-------------------calls:
5989
14
0
83832
83832
data(b): 3.14e+09 7.34e+06 0.00e+00 4.40e+10
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 = 0.04413175 y =
0.08023253 z = -0.04049413

-----------------17925.220236255707
-494.650182293989
191.571347082042
-494.650182293989
6366.861838545171
-1.397967681212
191.571347082042
-1.397967681212
19152.884654586869

-------------------------------------Atom
----------1 C
6
2 C
6
3 C
6
4 C
6
5 C
6
6 C
6
7 C
6
Charge
-----6.44
5.80
6.02
5.93
5.45
5.91
5.83
Shell Charges
------------------------------------------------------2.00 0.61 2.08 0.59 1.17
2.00 0.65 1.94 0.60 0.60
2.00 0.64 2.03 0.67 0.68
2.00 0.67 1.90 0.64 0.72
2.00 0.68 1.91 0.47 0.38
2.00 0.65 2.02 0.63 0.62
2.00 0.65 2.00 0.63 0.56
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
C
C
C
C
C
C
C
C
O
O
O
O
O
O
O
O
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
6
6
6
6
6
6
6
6
8
8
8
8
8
8
8
8
8
6
7
7
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5.89
5.50
6.10
6.53
5.92
5.25
6.53
5.97
8.75
8.76
8.60
8.62
8.70
8.79
8.78
8.77
8.79
5.25
7.89
7.82
0.87
0.82
0.83
0.61
0.81
0.80
0.80
0.59
0.62
0.90
0.68
0.53
0.76
0.79
0.71
0.77
0.87
0.52
0.76
0.55
0.77
0.77
0.82
0.69
0.90
0.82
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
0.53
0.55
0.55
0.50
0.53
0.53
0.53
0.48
0.50
0.55
0.53
0.47
0.54
0.54
0.53
0.53
0.56
0.46
0.54
0.49
0.53
0.52
0.54
0.52
0.55
0.54
0.68
0.77
0.64
0.65
0.67
0.74
0.65
0.66
0.87
0.87
0.90
0.90
0.90
0.88
0.88
0.89
0.88
0.75
0.74
0.74
0.34
0.27
0.29
0.11
0.28
0.27
0.27
0.11
0.12
0.35
0.15
0.06
0.22
0.24
0.18
0.23
0.31
0.06
0.22
0.06
0.25
0.24
0.28
0.18
0.35
0.28
1.91
1.86
2.06
2.12
2.00
1.91
2.12
2.02
2.88
2.86
2.88
2.85
2.84
2.89
2.90
2.88
2.91
1.92
2.55
2.55
0.67
0.40
0.67
0.73
0.60
0.26
0.73
0.63
1.09
1.08
1.05
1.08
1.09
1.03
1.04
1.05
1.04
0.24
0.92
0.90
0.64
0.46
0.72
1.02
0.65
0.35
1.04
0.65
1.92
1.95
1.78
1.79
1.87
1.99
1.97
1.96
1.97
0.34
1.68
1.64

-----------------------------------------------L
0
x y z
- - 0 0 0
total
-----0.000000
open
---0.000000
nuclear
------208.000000
1
1
1
1 0 0
0 1 0
0 0 1
1.821386
7.072749
0.168499
0.000000
0.000000
0.000000
8.579238
12.387849
-6.123446
2
2
2 0 0
1 1 0
-147.278125
-3.469710
0.000000
0.000000
2069.702266
284.410879
2
2
2
2
1
0
0
0
0
2
1
0
1
0
1
2
1.516959
-115.835364
10.662540
-121.105809
0.000000
0.000000
0.000000
0.000000
-107.774945
8336.080608
65.994547
1431.213461
5989 records with
0 large values
Line search:
new step= 0.60
-------Step 8
No.
---1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
Tag
Charge
X
Y
Z
---------------- ---------- -------------- -------------- -------------C
6.0000
-1.71528023
-3.72026711
1.01571501
C
6.0000
-0.66270039
-3.38568949
2.01238683
C
6.0000
0.35099994
-2.41269718
1.32479172
C
6.0000
-2.39966017
-2.62750705
0.34310269
C
6.0000
-0.46770331
-1.24327519
0.80454183
C
6.0000
-0.08768491
0.96283036
-0.22558984
C
6.0000
0.20098385
2.09473870
0.75508755
C
6.0000
0.71091771
1.16649248
-1.50441885
C
6.0000
0.03194980
3.54462626
-1.31961632
C
6.0000
-0.21059080
3.43990333
0.15984881
C
6.0000
0.56325450
6.81853235
1.69024213
C
6.0000
-3.17277444
-3.03660584
-0.89264291
C
6.0000
2.20579219
-2.96766919
-0.25273942
C
6.0000
2.65472623
-3.98790342
-1.27228398
C
6.0000
0.56428298
0.12642873
-2.60727445
O
8.0000
0.45379308
-0.23380143
0.28881258
O
8.0000
-1.35206443
-1.57496525
-0.20123246
O
8.0000
0.31441257
2.58057308
-2.05421990
O
8.0000
-1.15867057
5.97017831
0.24901284
O
8.0000
2.92754307
-1.98937272
0.03778595
O
8.0000
-4.09999902
-2.02006287
-1.32775388
O
8.0000
1.73859771
-0.68288089
-2.64532104
O
8.0000
0.00908281
-4.60289836
2.40125012
O
8.0000
1.60218985
2.16497937
1.00984686
C
6.0000
-0.12299515
5.76391271
0.87731928
N
7.0000
0.45373878
4.53124126
0.82904549
N
7.0000
0.98448007
-3.15819722
0.26632225
H
1.0000
-2.16100801
-4.69197870
1.04183128
H
1.0000
-3.75125892
-3.92428067
-0.69070044
H
1.0000
-2.47202900
-3.23693742
-1.68858872
H
1.0000
-3.81052704
-1.15147059
-1.05067576
H
1.0000
2.67030931
-4.97998980
-0.83786820
H
1.0000
1.97566627
-4.00021503
-2.11681569
H
1.0000
3.64258761
-3.73344353
-1.62049261
H
1.0000
0.37030923
-3.86909241
-0.07641307
H
1.0000
0.90947995
-4.45093762
2.69868164
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
-0.97410860
-0.09869603
2.00850455
-0.31861912
0.51345926
1.75732320
-1.14719477
-1.00574728
2.00250932
-0.33639870
1.30421025
0.80772350
-0.12185070
1.46289110
-1.28680161
-3.02171537
1.09417885
-2.90342634
4.49639942
-1.04438197
-0.47455758
0.62101580
1.31453989
0.87099917
-0.77329283
1.29919510
1.94725397
4.31495651
7.65540383
7.17597932
6.46088362
3.57459656
-1.92618716
-2.01185858
2.95453949
-1.80151278
-1.79502533
-2.45570220
-3.56380608
-1.30206299
-0.42806218
1.63089397
1.13230997
1.68337608
1.28928665
1.05036354
2.44695333
2.16835879
0.25905419
0.93133821
2.00198918
Atomic Mass
----------C
O
N
H
12.000000
15.994910
14.003070
1.007825
2818.1542725245

---------------------------X
Y
Z
---------------- ---------------- ---------------7.9763759490
11.8666814492
-5.5839635405
NWChem SCF Module
-----------------
ao basis
functions
atoms
closed shells
open shells
charge
wavefunction
input vectors
output vectors
use symmetry
symmetry adapt
=
=
=
=
=
=
=
=
=
=
=
"ao basis"
295
53
104
0
0.00
RHF
./NoName.movecs
./NoName.movecs
F
F

-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C
6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
6-31G
2s
10737.1s
10737.3s

:
1.000E-04
30
1.000E-07
---------------------------------------------Integral file
= ./NoName.aoints.0
= 65536
=
0
=
16
64

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1402.8270519808 1.32D-01 7.48D-03 3082.3
2
-1402.8288959993 8.46D-03 1.08D-03 3094.9
3
-1402.8289065679 3.28D-05 6.60D-06 3122.2
Final RHF results
-----------------Total SCF
One-electron
Two-electron
Nuclear repulsion
energy
energy
energy
energy
= -1402.828906567939
= -7529.121060986457
= 3308.137881894011
= 2818.154272524506
Time for solution =

Final eigenvalues
----------------1
2
3
4
1
-20.7690
-20.6300
-20.6077
-20.5972
115.0s
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
-20.5682
-20.5320
-20.5144
-20.5062
-20.5047
-15.6679
-15.5533
-11.5056
-11.4374
-11.3938
-11.3918
-11.3788
-11.3655
-11.3474
-11.3434
-11.3215
-11.2895
-11.2508
-11.2486
-11.2456
-11.2342
-11.2152
-11.0785
-1.6080
-1.4733
-1.4575
-1.4291
-1.3780
-1.3634
-1.3378
-1.3260
-1.3155
-1.3108
-1.2127
-1.1674
-1.1598
-1.0730
-1.0406
-1.0238
-1.0077
-0.9857
-0.9670
-0.9443
-0.8943
-0.8849
-0.8581
-0.8483
-0.8386
-0.8062
-0.7980
-0.7820
-0.7727
-0.7700
-0.7437
-0.7321
-0.7290
-0.7192
-0.7005
-0.6944
-0.6840
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
-0.6750
-0.6657
-0.6487
-0.6458
-0.6441
-0.6361
-0.6331
-0.6302
-0.6218
-0.6138
-0.6082
-0.6001
-0.5912
-0.5893
-0.5767
-0.5706
-0.5626
-0.5530
-0.5500
-0.5442
-0.5369
-0.5347
-0.5270
-0.5130
-0.5088
-0.4943
-0.4906
-0.4762
-0.4703
-0.4698
-0.4674
-0.4586
-0.4362
-0.4201
-0.4127
-0.3993
-0.3971
-0.3870
-0.3550
-0.1715
-0.0174
0.1192
0.1407
0.1612
0.1779
0.1928
0.1986
0.2062
0.2217
0.2246
-------------------------------------
Vector
Bfn.
----168
218
29 Occ=2.000000D+00 E=-1.473267D+00
MO Center= -5.6D-01, 5.5D+00, 5.1D-01, r^2= 1.9D+00
------------ ------------------- ------------ --------------0.393814 19 O s
164
0.360696 19 O s
0.252660 25 C s
163
-0.167449 19 O s
Vector
Bfn.
----213
141
Vector
Bfn.
----141
137
Vector
Bfn.
----195
190
Vector
Bfn.
----177
110
Vector
Bfn.
----150
141
145
137
Vector
Bfn.
----231
168
83
Vector
Bfn.
----186
181
200
Vector
Bfn.
----204
199
30 Occ=2.000000D+00 E=-1.457486D+00
MO Center= 7.1D-01, 1.3D+00, 5.9D-01, r^2= 3.8D+00
------------ ------------------- ------------ --------------0.344651 24 O s
209
0.304501 24 O s
0.297172 16 O s
137
0.248232 16 O s
31 Occ=2.000000D+00 E=-1.429147D+00
MO Center= 5.8D-01, 6.6D-01, 5.4D-01, r^2= 3.6D+00
------------ ------------------- ------------ --------------0.350961 16 O s
213
-0.326743 24 O s
0.288525 16 O s
209
-0.289890 24 O s
32 Occ=2.000000D+00 E=-1.377998D+00
MO Center= 1.6D+00, -5.9D-01, -2.4D+00, r^2= 1.0D+00
------------ ------------------- ------------ --------------0.484641 22 O s
191
0.430083 22 O s
-0.199674 22 O s
128
0.152161 15 C s
33 Occ=2.000000D+00 E=-1.363429D+00
MO Center= 2.4D+00, -2.4D+00, -5.5D-02, r^2= 1.3D+00
------------ ------------------- ------------ --------------0.419184 20 O s
173
0.371871 20 O s
0.256165 13 C s
172
-0.173270 20 O s
34 Occ=2.000000D+00 E=-1.337798D+00
MO Center= -1.3D+00, -1.5D+00, -8.8D-02, r^2= 3.5D+00
------------ ------------------- ------------ --------------0.421518 17 O s
146
0.348835 17 O s
-0.205521 16 O s
186
0.172941 21 O s
-0.164991 17 O s
182
0.158716 21 O s
-0.156044 16 O s
35 Occ=2.000000D+00 E=-1.325993D+00
MO Center= 1.4D-01, 4.5D+00, 6.1D-01, r^2= 2.2D+00
------------ ------------------- ------------ --------------0.418185 26 N s
227
0.331134 26 N s
-0.215701 19 O s
164
-0.195714 19 O s
0.178845 10 C s
226
-0.163944 26 N s
36 Occ=2.000000D+00 E=-1.315531D+00
MO Center= -3.1D+00, -2.3D+00, -6.2D-01, r^2= 5.3D+00
------------ ------------------- ------------ --------------0.441458 21 O s
182
0.391794 21 O s
-0.181680 21 O s
204
-0.174915 23 O s
-0.153958 23 O s
150
-0.150116 17 O s
37 Occ=2.000000D+00 E=-1.310820D+00
MO Center= -3.5D-01, -3.9D+00, 1.9D+00, r^2= 4.3D+00
------------ ------------------- ------------ --------------0.456767 23 O s
200
0.402281 23 O s
-0.186762 23 O s
186
0.150835 21 O s
Vector
Bfn.
----240
177
235
Vector
Bfn.
----83
56
213
Vector
Bfn.
----65
69
Vector
Bfn.
----96
91
38 Occ=2.000000D+00 E=-1.212698D+00
MO Center= 1.2D+00, -2.9D+00, 3.4D-01, r^2= 2.0D+00
------------ ------------------- ------------ --------------0.421689 27 N s
236
0.348699 27 N s
-0.211990 20 O s
173
-0.187365 20 O s
-0.171150 27 N s
111
-0.162752 13 C px
39 Occ=2.000000D+00 E=-1.167406D+00
MO Center= 1.5D-01, 2.7D+00, 1.6D-01, r^2= 4.8D+00
------------ ------------------- ------------ --------------0.197877 10 C s
87
0.195418 10 C s
0.173214 7 C s
231
-0.170859 26 N s
-0.160677 24 O s
60
0.155881 7 C s
40 Occ=2.000000D+00 E=-1.159755D+00
MO Center= 3.7D-01, 2.1D+00, -1.1D+00, r^2= 4.9D+00
------------ ------------------- ------------ --------------0.254219 8 C s
74
-0.221246 9 C s
0.217854 8 C s
157
-0.190837 18 O py
41 Occ=2.000000D+00 E=-1.072982D+00
MO Center= 3.9D-01, 5.4D+00, 1.1D+00, r^2= 7.3D+00
------------ ------------------- ------------ --------------0.312076 11 C s
92
0.307120 11 C s
-0.161525 11 C s
Vector
42 Occ=2.000000D+00 E=-1.040648D+00
MO Center= 6.1D-01, -1.8D+00, 4.6D-01, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------20
0.208735 3 C s
24
0.205061 3 C s
Vector
Bfn.
----60
74
56
Vector
Bfn.
----29
101
Vector
Bfn.
----123
51
Vector
43 Occ=2.000000D+00 E=-1.023812D+00
MO Center= 2.9D-01, 1.7D+00, -4.9D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.227603 7 C s
132
-0.174446 15 C s
-0.165417 9 C s
128
-0.160473 15 C s
0.159152 7 C s
44 Occ=2.000000D+00 E=-1.007695D+00
MO Center= -1.6D+00, -1.7D+00, 1.2D-01, r^2= 9.0D+00
------------ ------------------- ------------ --------------0.240066 4 C s
33
0.215507 4 C s
0.163485 12 C s
2
0.154724 1 C s
45 Occ=2.000000D+00 E=-9.856733D-01
MO Center= 9.1D-01, -1.5D+00, -5.5D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.253258 14 C s
119
0.241690 14 C s
-0.169293 6 C s
46 Occ=2.000000D+00 E=-9.669954D-01
MO Center= 4.3D-01, -8.7D-01, -2.1D-01, r^2= 1.5D+01

----- ------------ ------------------- ------------ --------------123
0.204388 14 C s
119
0.189895 14 C s
51
0.184305 6 C s
Vector
Bfn.
----132
60
77
Vector
Bfn.
----15
101
11
Vector
Bfn.
----228
282
Vector
Bfn.
----51
60
66
Vector
Bfn.
----158
162
Vector
Bfn.
----42
150
Vector
Bfn.
----33
15
29
184
47 Occ=2.000000D+00 E=-9.442704D-01
MO Center= 5.3D-01, 1.2D+00, -1.6D+00, r^2= 5.4D+00
------------ ------------------- ------------ --------------0.285282 15 C s
128
0.258547 15 C s
0.191360 7 C s
157
0.178896 18 O py
-0.162299 9 C pz
48 Occ=2.000000D+00 E=-8.942894D-01
MO Center= -1.0D+00, -6.6D-01, 5.8D-01, r^2= 1.6D+01
------------ ------------------- ------------ --------------0.203349 2 C s
105
-0.198520 12 C s
-0.183986 12 C s
229
-0.167925 26 N py
0.152842 2 C s
49 Occ=2.000000D+00 E=-8.849042D-01
MO Center= -1.5D-02, 2.7D+00, 3.8D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.231293 26 N px
229
-0.182145 26 N py
0.160591 47 H s
84
0.151534 10 C px
50 Occ=2.000000D+00 E=-8.580803D-01
MO Center= 3.1D-01, 2.0D+00, -6.4D-01, r^2= 6.5D+00
------------ ------------------- ------------ --------------0.220760 6 C s
69
-0.214306 8 C s
-0.203722 7 C s
76
-0.184147 9 C py
-0.170572 8 C px
51 Occ=2.000000D+00 E=-8.483427D-01
MO Center= 5.5D-02, 1.9D+00, -6.3D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.297357 18 O pz
76
-0.245437 9 C py
0.163011 18 O pz
52 Occ=2.000000D+00 E=-8.385825D-01
MO Center= -1.2D-02, -5.3D-01, 7.2D-02, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.198424 5 C s
76
0.177619 9 C py
-0.163158 17 O s
38
0.158294 5 C s
53 Occ=2.000000D+00 E=-8.061892D-01
MO Center= -1.8D+00, -2.6D+00, 3.4D-01, r^2= 7.3D+00
------------ ------------------- ------------ --------------0.252043 4 C s
105
-0.222098 12 C s
-0.201935 2 C s
101
-0.178225 12 C s
0.176500 4 C s
11
-0.168086 2 C s
0.164700 21 O py
Vector
Bfn.
----157
86
69
54 Occ=2.000000D+00 E=-7.979992D-01
MO Center= 2.9D-01, 2.3D+00, -6.3D-01, r^2= 7.5D+00
------------ ------------------- ------------ --------------0.283290 18 O py
77
-0.219160 9 C pz
0.198821 10 C pz
161
0.197345 18 O py
0.185487 8 C s
228
-0.171899 26 N px
Vector
55 Occ=2.000000D+00 E=-7.820352D-01
MO Center= 5.2D-01, -3.0D-01, 2.4D-02, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------237
0.185404 27 N px
Vector
56 Occ=2.000000D+00 E=-7.727477D-01
MO Center= 6.9D-01, -6.1D-01, 1.1D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------237
0.213042 27 N px
211
0.154206 24 O py
Vector
Bfn.
----230
84
210
Vector
Bfn.
----220
156
218
167
93
Vector
Bfn.
----59
212
57 Occ=2.000000D+00 E=-7.699505D-01
MO Center= 3.6D-01, 3.0D+00, 4.3D-01, r^2= 6.8D+00
------------ ------------------- ------------ ---------------0.200044 26 N pz
228
-0.191433 26 N px
0.189158 10 C px
57
0.168671 7 C px
-0.152549 24 O px
58 Occ=2.000000D+00 E=-7.436875D-01
MO Center= 4.6D-02, 4.5D+00, 3.5D-01, r^2= 8.9D+00
------------ ------------------- ------------ --------------0.213897 25 C py
222
0.192133 25 C s
0.179602 18 O px
168
-0.173608 19 O s
0.161039 25 C s
96
-0.160065 11 C s
0.155408 19 O pz
165
0.153615 19 O px
-0.151398 11 C px
59 Occ=2.000000D+00 E=-7.321359D-01
MO Center= -1.3D-01, 4.9D-01, 6.2D-02, r^2= 9.4D+00
------------ ------------------- ------------ --------------0.230250 7 C pz
158
0.200193 18 O pz
0.162959 24 O pz
Vector
60 Occ=2.000000D+00 E=-7.290004D-01
MO Center= -1.9D-01, -5.9D-01, 2.8D-01, r^2= 9.5D+00
----- ------------ ------------------- ------------ --------------156
0.182919 18 O px
238
0.152115 27 N py
Vector
61 Occ=2.000000D+00 E=-7.192450D-01
MO Center= 1.0D-01, 2.2D+00, 1.1D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------211
0.177223 24 O py
Vector
62 Occ=2.000000D+00 E=-7.005201D-01
MO Center= 3.8D-01, 6.7D-02, -5.9D-01, r^2= 9.8D+00
----- ------------ --------------129

0.176463 15 C px
59
0.152154 7 C pz
Vector
Bfn.
----156
160
----- ------------ --------------194

-0.163189 22 O pz
139
0.151619 16 O py
63 Occ=2.000000D+00 E=-6.943562D-01
MO Center= 1.2D-01, 1.1D+00, -5.4D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.218910 18 O px
139
0.175526 16 O py
0.162947 18 O px
Vector
64 Occ=2.000000D+00 E=-6.840072D-01
MO Center= 3.3D-01, 3.3D+00, -4.1D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------156
0.188329 18 O px
221
0.169479 25 C pz
Vector
65 Occ=2.000000D+00 E=-6.750227D-01
MO Center= 6.1D-01, 1.0D+00, 1.4D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------194
0.141135 22 O pz
95
0.136919 11 C pz
Vector
Bfn.
----130
68
66 Occ=2.000000D+00 E=-6.657049D-01
MO Center= 8.0D-01, -4.4D-01, -3.4D-01, r^2= 1.8D+01
------------ ------------------- ------------ ---------------0.149800 15 C py
121
-0.141237 14 C py
0.137647 8 C pz
Vector
67 Occ=2.000000D+00 E=-6.487132D-01
MO Center= -1.2D-01, 6.8D-01, 1.8D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------95
0.145449 11 C pz
Vector
Bfn.
----165
168
94
Vector
Bfn.
----175
177
68 Occ=2.000000D+00 E=-6.458467D-01
MO Center= -2.9D-01, 3.2D+00, 3.4D-01, r^2= 1.6D+01
------------ ------------------- ------------ --------------0.248301 19 O px
219
-0.191097 25 C px
-0.178058 19 O s
221
-0.174755 25 C pz
0.152589 11 C py
166
-0.152364 19 O py
69 Occ=2.000000D+00 E=-6.440868D-01
MO Center= 1.5D-01, -1.7D+00, -9.6D-02, r^2= 1.2D+01
------------ ------------------- ------------ ---------------0.185407 20 O py
111
0.177341 13 C px
-0.165743 20 O s
Vector
70 Occ=2.000000D+00 E=-6.361067D-01
MO Center= 2.6D-02, 4.5D-01, 5.7D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------84
0.162873 10 C px
201
0.153394 23 O px
Vector
71 Occ=2.000000D+00 E=-6.330903D-01
MO Center= 2.2D-01, 7.5D-01, -1.5D+00, r^2= 1.3D+01
----- ------------ --------------192

0.231978 22 O px
131
-0.182137 15 C pz
270
0.169998 41 H s
----- ------------ --------------130

0.222834 15 C py
158
0.177787 18 O pz
196
0.156210 22 O px
Vector
72 Occ=2.000000D+00 E=-6.302313D-01
MO Center= -2.0D-02, -1.1D+00, 1.1D+00, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------201
0.214041 23 O px
13
0.161565 2 C py
Vector
Bfn.
----184
250
Vector
Bfn.
----93
288
Vector
Bfn.
----112
66
73 Occ=2.000000D+00 E=-6.218090D-01
MO Center= -1.6D+00, -8.8D-01, -8.4D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.303573 21 O py
188
0.183765 21 O py
0.171725 31 H s
102
0.157097 12 C px
74 Occ=2.000000D+00 E=-6.138347D-01
MO Center= 2.3D-01, 4.7D+00, 1.2D+00, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.252445 11 C px
94
-0.229472 11 C py
0.207752 50 H s
289
0.164600 50 H s
75 Occ=2.000000D+00 E=-6.082227D-01
MO Center= 7.6D-01, -3.3D-01, -9.7D-02, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.143074 13 C py
156
-0.134693 18 O px
0.133049 8 C px
Vector
76 Occ=2.000000D+00 E=-6.001485D-01
MO Center= 6.2D-01, -3.5D-01, -1.7D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------211
0.168902 24 O py
66
0.154741 8 C px
Vector
77 Occ=2.000000D+00 E=-5.912356D-01
MO Center= 1.7D-01, 6.8D-01, -5.0D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------158
-0.166467 18 O pz
68
0.158969 8 C pz
Vector
Bfn.
----122
252
78 Occ=2.000000D+00 E=-5.893355D-01
MO Center= 1.5D+00, -2.0D+00, -4.8D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.211349 14 C pz
121
-0.179078 14 C py
0.161283 32 H s
Vector
79 Occ=2.000000D+00 E=-5.766904D-01
MO Center= -3.9D-02, 2.7D-01, 1.5D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------211
0.173889 24 O py
140
0.150388 16 O pz
Vector
80 Occ=2.000000D+00 E=-5.705774D-01
MO Center= 2.7D-01, 2.3D+00, 4.8D-01, r^2= 2.2D+01
----- ------------ --------------167

0.170873 19 O pz
158
-0.153057 18 O pz
----- ------------ --------------95

-0.154075 11 C pz
Vector
81 Occ=2.000000D+00 E=-5.626256D-01
MO Center= 1.5D-02, -1.8D+00, 5.1D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------14
0.174031 2 C pz
203
0.158372 23 O pz
Vector
82 Occ=2.000000D+00 E=-5.529701D-01
MO Center= -3.8D-01, -6.0D-01, -1.5D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------211
0.177938 24 O py
58
-0.158106 7 C py
Vector
Bfn.
----103
185
187
Vector
Bfn.
----138
148
Vector
Bfn.
----212
175
112
Vector
Bfn.
----212
120
Vector
Bfn.
----194
238
174
Vector
83 Occ=2.000000D+00 E=-5.500235D-01
MO Center= -1.8D+00, -2.2D+00, -1.7D-01, r^2= 9.0D+00
------------ ------------------- ------------ --------------0.222479 12 C py
183
0.199204 21 O px
0.184210 21 O pz
149
-0.163895 17 O pz
0.150254 21 O px
84 Occ=2.000000D+00 E=-5.441891D-01
MO Center= -1.7D-01, -1.5D+00, -2.1D-01, r^2= 9.3D+00
------------ ------------------- ------------ --------------0.296947 16 O px
142
0.244821 16 O px
0.162230 17 O py
85 Occ=2.000000D+00 E=-5.369055D-01
MO Center= 1.4D+00, -1.9D+00, -6.4D-02, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.210653 24 O pz
174
0.190996 20 O px
0.183982 20 O py
216
0.175457 24 O pz
-0.160829 13 C py
121
0.158813 14 C py
86 Occ=2.000000D+00 E=-5.346821D-01
MO Center= 1.1D+00, 9.3D-02, 2.4D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.388340 24 O pz
216
0.320098 24 O pz
-0.159690 14 C px
87 Occ=2.000000D+00 E=-5.270057D-01
MO Center= 8.2D-01, -2.1D+00, -2.9D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.188360 22 O pz
23
0.177580 3 C pz
-0.171296 27 N py
120
0.160433 14 C px
-0.157804 20 O px
88 Occ=2.000000D+00 E=-5.129833D-01
MO Center= 5.0D-01, -1.0D+00, -1.2D+00, r^2= 8.1D+00
----- ------------ ------------------- ------------ --------------194
0.264260 22 O pz
198
0.205862 22 O pz
Vector
Bfn.
----138
103
24
Vector
Bfn.
----202
239
194
Vector
Bfn.
----166
231
96
167
Vector
Bfn.
----192
197
69
Vector
Bfn.
----140
144
193
167
Vector
Bfn.
----193
192
4
Vector
Bfn.
----230
167
232
140
Vector
89 Occ=2.000000D+00 E=-5.088322D-01
MO Center= -1.1D+00, -2.3D+00, 4.3D-01, r^2= 8.8D+00
------------ ------------------- ------------ --------------0.196722 16 O px
202
0.196661 23 O py
0.177582 12 C py
142
0.170028 16 O px
-0.159001 3 C s
90 Occ=2.000000D+00 E=-4.943029D-01
MO Center= 1.2D+00, -2.9D+00, -1.7D-01, r^2= 8.5D+00
------------ ------------------- ------------ ---------------0.183253 23 O py
176
0.168724 20 O pz
0.159573 27 N pz
175
-0.157196 20 O py
0.153928 22 O pz
122
-0.151321 14 C pz
91 Occ=2.000000D+00 E=-4.906323D-01
MO Center= -7.2D-01, 5.8D+00, 4.9D-01, r^2= 3.0D+00
------------ ------------------- ------------ --------------0.541633 19 O py
170
0.404494 19 O py
0.331176 26 N s
233
0.190964 26 N py
-0.180717 11 C s
222
-0.172513 25 C s
0.164494 19 O pz
224
0.162740 25 C py
92 Occ=2.000000D+00 E=-4.761567D-01
MO Center= 4.3D-01, -7.4D-01, -1.3D+00, r^2= 9.2D+00
------------ ------------------- ------------ --------------0.282707 22 O px
193
0.283234 22 O py
0.234349 22 O py
196
0.225391 22 O px
-0.181185 8 C s
140
-0.175575 16 O pz
93 Occ=2.000000D+00 E=-4.703084D-01
MO Center= 9.9D-02, 1.6D+00, -1.7D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.270717 16 O pz
234
0.235577 26 N pz
0.226288 16 O pz
230
0.223966 26 N pz
0.181826 22 O py
68
0.158905 8 C pz
-0.155183 19 O pz
197
0.150468 22 O py
94 Occ=2.000000D+00 E=-4.697779D-01
MO Center= 8.4D-02, -1.3D+00, -3.7D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.260012 22 O py
197
0.217430 22 O py
0.196734 22 O px
202
-0.169580 23 O py
0.159958 1 C py
196
0.157642 22 O px
95 Occ=2.000000D+00 E=-4.673692D-01
MO Center= -2.3D-01, 1.8D+00, 3.5D-01, r^2= 1.6D+01
------------ ------------------- ------------ --------------0.258150 26 N pz
234
0.257668 26 N pz
-0.234347 19 O pz
171
-0.188317 19 O pz
-0.168005 26 N px
228
-0.161900 26 N px
-0.158922 16 O pz
96 Occ=2.000000D+00 E=-4.585942D-01
MO Center= -1.4D+00, -2.5D+00, 1.7D-01, r^2= 7.4D+00

----- ------------ ------------------- ------------ --------------149
0.213720 17 O pz
202
0.209407 23 O py
148
-0.201960 17 O py
33
-0.189006 4 C s
185
0.184960 21 O pz
153
0.181307 17 O pz
152
-0.175259 17 O py
206
0.166272 23 O py
31
0.164143 4 C py
6
0.159006 1 C s
Vector
Bfn.
----183
32
187
202
206
Vector
Bfn.
----24
147
187
12
207
Vector
Bfn.
----203
152
183
185
202
97 Occ=2.000000D+00 E=-4.361760D-01
MO Center= -2.0D+00, -2.5D+00, 1.3D-01, r^2= 6.4D+00
------------ ------------------- ------------ ---------------0.259831 21 O px
149
0.256942 17 O pz
-0.219895 4 C pz
153
0.220105 17 O pz
-0.216667 21 O px
4
-0.194870 1 C py
-0.180516 23 O py
102
0.176563 12 C px
-0.153752 23 O py
98 Occ=2.000000D+00 E=-4.200792D-01
MO Center= -1.4D+00, -2.8D+00, 6.2D-01, r^2= 7.0D+00
------------ ------------------- ------------ --------------0.259436 3 C s
183
0.223015 21 O px
-0.218950 17 O px
203
0.197940 23 O pz
0.191843 21 O px
151
-0.182334 17 O px
0.176795 2 C px
21
-0.176764 3 C px
0.167116 23 O pz
201
-0.161975 23 O px
99 Occ=2.000000D+00 E=-4.126620D-01
MO Center= -1.1D+00, -3.0D+00, 5.6D-01, r^2= 8.5D+00
------------ ------------------- ------------ --------------0.264003 23 O pz
148
0.252261 17 O py
0.213809 17 O py
207
0.213183 23 O pz
-0.201607 21 O px
176
0.186831 20 O pz
0.170075 21 O pz
187
-0.167780 21 O px
0.157570 23 O py
24
0.153043 3 C s
Vector 100 Occ=2.000000D+00 E=-3.992603D-01

MO Center= 1.4D+00, -2.4D+00, 1.0D-01, r^2= 6.3D+00
----- ------------ ------------------- ------------ --------------174
0.334684 20 O px
178
0.254410 20 O px
176
-0.246642 20 O pz
240
0.246182 27 N s
175
-0.223010 20 O py
148
0.190783 17 O py
123
-0.181333 14 C s
180
-0.180195 20 O pz
179
-0.164755 20 O py
115
0.158954 13 C px
Vector 101 Occ=2.000000D+00 E=-3.971083D-01
MO Center= -1.4D+00, -2.8D+00, 2.2D-03, r^2= 9.3D+00
----- ------------ ------------------- ------------ --------------185
0.311669 21 O pz
189
0.267543 21 O pz
104
-0.207074 12 C pz
176
-0.193723 20 O pz
12
0.167772 2 C px
32
0.158982 4 C pz
180
-0.151031 20 O pz
Vector 102 Occ=2.000000D+00 E=-3.870469D-01
MO Center= -5.8D-01, -3.2D+00, 1.0D+00, r^2= 7.3D+00

----- ------------ --------------203
0.362140 23 O pz
185
-0.199607 21 O pz
176
-0.193194 20 O pz
180
-0.155471 20 O pz

----- ------------ --------------207
0.301068 23 O pz
14
-0.193405 2 C pz
189
-0.172070 21 O pz
Vector 103 Occ=2.000000D+00 E=-3.550112D-01

MO Center= 1.1D+00, -2.6D+00, 4.0D-01, r^2= 3.8D+00
----- ------------ ------------------- ------------ --------------243
-0.300328 27 N pz
239
-0.284133 27 N pz
242
0.281113 27 N py
238
0.278876 27 N py
176
0.200622 20 O pz
174
0.184774 20 O px
180
0.182134 20 O pz
175
-0.169201 20 O py
178
0.161569 20 O px
Vector 104 Occ=2.000000D+00 E=-1.714754D-01
MO Center= -1.6D+00, -3.4D+00, 9.2D-01, r^2= 2.5D+00
----- ------------ ------------------- ------------ --------------9
0.379697 1 C pz
5
0.352258 1 C pz
7
-0.333943 1 C px
3
-0.304596 1 C px
293
-0.242809 52 H s
263
-0.219291 37 H s
6
-0.185955 1 C s
24
0.158829 3 C s
105
0.155998 12 C s
259
-0.150924 35 H s
Vector 105 Occ=0.000000D+00 E=-1.740177D-02
MO Center= 8.0D-02, 3.4D+00, -1.3D+00, r^2= 2.0D+00
----- ------------ ------------------- ------------ --------------79
0.626984 9 C px
75
0.474977 9 C px
160
-0.396977 18 O px
156
-0.315911 18 O px
231
-0.255506 26 N s
291
0.201959 51 H s
60
-0.184590 7 C s
90
0.172137 10 C pz
Vector 106 Occ=0.000000D+00 E= 1.192002D-01
MO Center= -2.0D-01, 5.8D+00, 8.2D-01, r^2= 3.1D+00
----- ------------ ------------------- ------------ --------------225
0.508653 25 C pz
287
-0.498523 49 H s
285
0.481091 48 H s
78
-0.387285 9 C s
221
0.378817 25 C pz
171
-0.347690 19 O pz
223
-0.345300 25 C px
234
-0.276202 26 N pz
219
-0.256707 25 C px
167
-0.239783 19 O pz
Vector 107 Occ=0.000000D+00 E= 1.406979D-01
MO Center= 4.3D-01, 1.6D+00, -1.3D+00, r^2= 5.1D+00
----- ------------ ------------------- ------------ --------------159
0.944865 18 O s
71
-0.638983 8 C py
78
-0.431686 9 C s
81
0.431299 9 C pz
141
-0.393602 16 O s
265
0.393668 38 H s
60
0.371658 7 C s
67
-0.343687 8 C py
291
-0.332019 51 H s
271
0.323668 41 H s
Vector 108 Occ=0.000000D+00 E= 1.612122D-01
MO Center= -7.0D-01, 2.7D+00, 3.2D-02, r^2= 7.3D+00
----- ------------ ------------------- ------------ ---------------
291
60
87
88
80
1.133695 51 H s
-0.870747 7 C s
-0.823733 10 C s
0.586337 10 C px
-0.558605 9 C py
265
281
275
51
222
0.884539
0.839774
0.732963
-0.570707
0.340601
38
46
43
6
25
H
H
H
C
C
s
s
s
s
s
Vector 109 Occ=0.000000D+00 E= 1.778505D-01

MO Center= 1.3D+00, 4.0D+00, 1.3D+00, r^2= 8.3D+00
----- ------------ ------------------- ------------ --------------96
1.200791 11 C s
283
-1.011966 47 H s
231
0.962781 26 N s
289
-0.828106 50 H s
213
0.712133 24 O s
279
-0.541936 45 H s
285
-0.489123 48 H s
287
-0.444238 49 H s
61
-0.367791 7 C px
89
-0.363097 10 C py
Vector 110 Occ=0.000000D+00 E= 1.928447D-01
MO Center= -6.1D-02, 3.7D+00, -1.0D+00, r^2= 8.7D+00
----- ------------ ------------------- ------------ --------------265
1.747713 38 H s
78
-1.285761 9 C s
80
-0.929116 9 C py
291
-0.532401 51 H s
87
0.517129 10 C s
275
-0.490619 43 H s
96
-0.437664 11 C s
88
-0.387787 10 C px
289
0.339676 50 H s
79
0.335375 9 C px
Vector 111 Occ=0.000000D+00 E= 1.986384D-01
MO Center= 1.6D+00, -6.7D-01, -3.5D-02, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------96
0.724548 11 C s
273
0.615325 42 H s
275
-0.502528 43 H s
255
0.444263 33 H s
289
-0.444350 50 H s
279
0.426100 45 H s
87
0.411520 10 C s
117
0.372546 13 C pz
213
-0.345485 24 O s
253
-0.334983 32 H s
Vector 112 Occ=0.000000D+00 E= 2.062051D-01
MO Center= 1.5D+00, 5.7D-01, 4.0D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------96
0.851111 11 C s
213
-0.691849 24 O s
273
0.689621 42 H s
279
0.689386 45 H s
69
-0.684049 8 C s
289
-0.589950 50 H s
60
0.515130 7 C s
287
-0.372306 49 H s
275
-0.362955 43 H s
51
0.360518 6 C s
Vector 113 Occ=0.000000D+00 E= 2.216540D-01
MO Center= -1.1D+00, 6.1D-01, -4.6D-02, r^2= 8.8D+00
----- ------------ ------------------- ------------ --------------275
1.252521 43 H s
281
-1.103330 46 H s
52
0.931693 6 C px
60
0.751372 7 C s
132
-0.682499 15 C s
69
-0.671747 8 C s
51
-0.644940 6 C s
251
0.632105 31 H s
273
0.630681 42 H s
63
0.608202 7 C pz
Vector 114 Occ=0.000000D+00 E= 2.245686D-01
MO Center= -5.3D-01, 3.6D+00, 8.7D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ ---------------
96
87
285
281
78
1.431613
1.125702
-0.837653
0.658758
-0.629491
11
10
48
46
9
C
C
H
H
C
s
s
s
s
s
291
287
222
88
277
-1.165316
-0.885160
-0.698931
-0.633738
0.612327
51
49
25
10
44
H
H
C
C
H
s
s
s
px
s
Vector 115 Occ=0.000000D+00 E= 2.328058D-01

MO Center= 7.5D-02, 3.9D+00, 7.2D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------87
1.467689 10 C s
96
-0.909980 11 C s
285
0.895981 48 H s
287
0.796708 49 H s
289
-0.679287 50 H s
291
-0.678910 51 H s
78
-0.646666 9 C s
283
-0.608878 47 H s
97
0.586481 11 C px
222
0.505311 25 C s
Vector 116 Occ=0.000000D+00 E= 2.423677D-01
MO Center= 1.1D+00, -1.6D+00, -7.1D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------123
1.279866 14 C s
253
-0.785379 32 H s
132
0.676121 15 C s
255
-0.647462 33 H s
269
-0.637985 40 H s
195
0.568797 22 O s
87
-0.537770 10 C s
133
-0.538128 15 C px
267
-0.511097 39 H s
261
-0.453714 36 H s
Vector 117 Occ=0.000000D+00 E= 2.469601D-01
MO Center= 3.8D-01, 1.3D+00, -5.3D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------273
1.038396 42 H s
78
0.701655 9 C s
51
-0.679021 6 C s
265
-0.618563 38 H s
277
0.616130 44 H s
70
-0.598344 8 C px
89
-0.593352 10 C py
60
-0.567345 7 C s
96
-0.557641 11 C s
42
-0.547278 5 C s
Vector 118 Occ=0.000000D+00 E= 2.602036D-01
MO Center= 4.3D-01, -1.5D+00, 3.6D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------132
1.071870 15 C s
271
-0.968670 41 H s
261
0.884321 36 H s
87
-0.674170 10 C s
295
0.663053 53 H s
204
-0.583372 23 O s
15
-0.577305 2 C s
269
-0.525857 40 H s
62
0.381726 7 C py
159
0.380604 18 O s
Vector 119 Occ=0.000000D+00 E= 2.614263D-01
MO Center= 3.3D-01, 2.1D+00, 6.0D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------69
0.958276 8 C s
87
0.918620 10 C s
281
-0.921571 46 H s
88
0.790801 10 C px
289
0.747504 50 H s
62
-0.706233 7 C py
81
-0.649106 9 C pz
285
-0.641435 48 H s
291
0.643378 51 H s
53
-0.617059 6 C py
Vector 120 Occ=0.000000D+00 E= 2.660319D-01
MO Center= 9.4D-01, -1.5D+00, -9.1D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ ---------------
132
271
295
253
15
-1.140275
1.064550
0.653664
-0.591386
-0.491504
15
41
53
32
2
C
H
H
H
C
s
s
s
s
s
123
24
269
257
54
1.075251 14 C s
-0.695351 3 C s
0.620930 40 H s
-0.557574 34 H s
-0.480427 6 C pz
Vector 121 Occ=0.000000D+00 E= 2.773874D-01

MO Center= -7.3D-01, -3.2D-01, 8.2D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------60
0.794290 7 C s
293
0.664201 52 H s
33
-0.654302 4 C s
281
-0.633590 46 H s
277
0.620579 44 H s
42
-0.606186 5 C s
291
0.603865 51 H s
78
-0.486547 9 C s
204
0.484249 23 O s
261
-0.457990 36 H s
Vector 122 Occ=0.000000D+00 E= 2.819976D-01
MO Center= 2.6D-01, 6.0D+00, 1.4D+00, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------287
1.590786 49 H s
285
-1.296229 48 H s
99
-1.130890 11 C pz
97
0.853074 11 C px
225
0.363389 25 C pz
273
-0.355793 42 H s
69
0.326008 8 C s
271
-0.320757 41 H s
279
0.303738 45 H s
223
-0.300972 25 C px
Vector 123 Occ=0.000000D+00 E= 2.844384D-01
MO Center= 6.6D-01, 1.8D+00, 1.5D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------273
-1.008245 42 H s
69
0.927555 8 C s
279
0.762285 45 H s
285
0.706663 48 H s
89
-0.701824 10 C py
231
0.685460 26 N s
90
-0.618086 10 C pz
81
-0.532885 9 C pz
60
-0.455375 7 C s
70
0.432105 8 C px
Vector 124 Occ=0.000000D+00 E= 2.901541D-01
MO Center= 6.5D-01, 1.2D+00, -1.5D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------289
-0.931745 50 H s
271
0.914795 41 H s
123
-0.730538 14 C s
283
0.721536 47 H s
96
0.705989 11 C s
69
0.633083 8 C s
135
0.573692 15 C pz
281
-0.552181 46 H s
273
-0.543463 42 H s
51
-0.518119 6 C s
Vector 125 Occ=0.000000D+00 E= 2.948454D-01
MO Center= -2.1D+00, -1.8D+00, -2.7D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------251
0.754107 31 H s
249
0.689206 30 H s
186
-0.610520 21 O s
106
-0.601620 12 C px
69
0.551948 8 C s
87
0.531276 10 C s
275
-0.524643 43 H s
150
0.507501 17 O s
245
-0.505568 28 H s
247
-0.487280 29 H s
Vector 126 Occ=0.000000D+00 E= 2.980933D-01
MO Center= 7.5D-01, 1.5D+00, 9.2D-02, r^2= 2.1D+01
----- ------------ ------------------- ------------ ---------------
283
96
195
105
132
1.040433
0.798407
-0.571881
0.543153
0.462218
47
11
22
12
15
H
C
O
C
C
s
s
s
s
s
289
231
249
279
257
-0.894925
-0.740752
-0.571642
-0.532340
-0.464076
50
26
30
45
34
H
N
H
H
H
s
s
s
s
s
Vector 127 Occ=0.000000D+00 E= 3.042108D-01

MO Center= -1.1D+00, -1.2D+00, -1.9D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------263
0.780228 37 H s
249
0.758627 30 H s
271
-0.713028 41 H s
275
0.645809 43 H s
269
0.598605 40 H s
135
-0.564308 15 C pz
52
0.511722 6 C px
42
-0.500673 5 C s
251
-0.486381 31 H s
18
-0.480069 2 C pz
Vector 128 Occ=0.000000D+00 E= 3.094452D-01
MO Center= -8.5D-01, -4.4D-01, -2.1D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------105
1.061541 12 C s
247
-0.946966 29 H s
69
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249
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51
0.630433 6 C s
96
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123
-0.563918 14 C s
78
0.560619 9 C s
289
0.540973 50 H s
107
-0.531665 12 C py
Vector 129 Occ=0.000000D+00 E= 3.152930D-01
MO Center= 8.3D-01, -9.5D-01, -4.7D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------51
1.360860 6 C s
257
1.087364 34 H s
78
1.026973 9 C s
60
-0.802483 7 C s
124
-0.715078 14 C px
253
-0.686352 32 H s
87
-0.606801 10 C s
222
0.574994 25 C s
24
0.557021 3 C s
63
0.543736 7 C pz
Vector 130 Occ=0.000000D+00 E= 3.207205D-01
MO Center= -4.4D-01, -1.2D+00, 3.3D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------78
1.017778 9 C s
24
-0.892855 3 C s
90
0.837999 10 C pz
293
-0.829536 52 H s
123
-0.815805 14 C s
295
0.781860 53 H s
33
0.744668 4 C s
253
0.623219 32 H s
51
0.571989 6 C s
87
-0.517723 10 C s
Vector 131 Occ=0.000000D+00 E= 3.225680D-01
MO Center= 3.7D-01, -1.3D+00, -4.8D-01, r^2= 2.2D+01
----- ------------ ------------------- ------------ --------------257
1.325798 34 H s
105
0.871562 12 C s
78
-0.778663 9 C s
60
0.760585 7 C s
33
0.734681 4 C s
124
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123
-0.674201 14 C s
222
-0.668153 25 C s
293
-0.651071 52 H s
247
-0.638435 29 H s
Vector 132 Occ=0.000000D+00 E= 3.303637D-01
MO Center= 3.4D-01, -3.2D-01, -2.3D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ ---------------
132
69
61
81
124
1.196620 15 C s
-0.864460 8 C s
0.725677 7 C px
-0.623858 9 C pz
-0.605288 14 C px
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269
295
257
255
0.878075
-0.753107
0.695843
0.617402
-0.585805
10
40
53
34
33
C
H
H
H
H
s
s
s
s
s
Vector 133 Occ=0.000000D+00 E= 3.361352D-01

MO Center= 1.6D-01, 1.6D-01, -3.5D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------54
0.878543 6 C pz
62
0.779068 7 C py
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0.778428 10 C py
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0.695305 43 H s
293
-0.691211 52 H s
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0.615455 39 H s
222
0.589157 25 C s
69
0.581319 8 C s
231
-0.524584 26 N s
Vector 134 Occ=0.000000D+00 E= 3.421982D-01
MO Center= -2.7D-01, -2.1D+00, 1.2D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------255
1.010722 33 H s
263
0.997657 37 H s
247
0.935207 29 H s
15
-0.828794 2 C s
105
-0.830960 12 C s
222
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295
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90
-0.665819 10 C pz
124
0.586419 14 C px
132
0.574405 15 C s
Vector 135 Occ=0.000000D+00 E= 3.485227D-01
MO Center= 2.6D-01, -2.3D-01, 3.4D-01, r^2= 2.6D+01
----- ------------ ------------------- ------------ --------------222
1.592934 25 C s
96
-0.871957 11 C s
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0.801780 11 C py
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0.672907 12 C s
126
0.675882 14 C pz
255
0.654937 33 H s
223
0.594769 25 C px
259
0.578148 35 H s
44
-0.565606 5 C py
Vector 136 Occ=0.000000D+00 E= 3.524755D-01
MO Center= 2.7D-01, 1.3D+00, 4.1D-01, r^2= 2.7D+01
----- ------------ ------------------- ------------ --------------222
1.788445 25 C s
123
-1.087888 14 C s
96
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98
0.978728 11 C py
132
-0.886886 15 C s
223
0.746275 25 C px
259
-0.719092 35 H s
99
0.701349 11 C pz
225
0.583478 25 C pz
231
-0.585242 26 N s
Vector 137 Occ=0.000000D+00 E= 3.540711D-01
MO Center= 8.5D-01, -2.2D+00, -1.6D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------253
1.090048 32 H s
255
-1.027601 33 H s
295
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125
0.763669 14 C py
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0.635016 44 H s
126
-0.617375 14 C pz
222
0.582047 25 C s
42
-0.556616 5 C s
90
-0.543169 10 C pz
53
0.510508 6 C py
Vector 138 Occ=0.000000D+00 E= 3.761625D-01
MO Center= 4.0D-02, -9.8D-01, 1.5D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ ---------------
24
15
263
269
114
-0.936955 3 C s
0.884808 2 C s
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72
295
134
43
222
-0.918849 8 C pz
0.861135 53 H s
-0.767337 15 C py
0.633119 5 C px
0.550988 25 C s
Vector 139 Occ=0.000000D+00 E= 3.807043D-01

MO Center= -5.8D-01, -1.9D+00, 9.4D-02, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------132
1.172346 15 C s
249
1.023447 30 H s
277
0.968294 44 H s
263
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105
-0.773517 12 C s
123
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259
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42
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69
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15
0.681339 2 C s
Vector 140 Occ=0.000000D+00 E= 3.847729D-01
MO Center= 1.4D-01, 1.7D+00, -2.1D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------222
1.615117 25 C s
53
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71
1.122064 8 C py
132
1.116931 15 C s
60
1.008815 7 C s
87
-0.974611 10 C s
168
-0.924289 19 O s
51
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135
0.754572 15 C pz
72
0.674774 8 C pz
Vector 141 Occ=0.000000D+00 E= 3.900712D-01
MO Center= 3.0D-01, 1.6D-01, -2.1D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------69
1.582632 8 C s
132
-1.152342 15 C s
90
0.999836 10 C pz
81
0.916809 9 C pz
240
0.860772 27 N s
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0.738278 3 C pz
61
0.675093 7 C px
223
-0.675730 25 C px
295
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96
0.645583 11 C s
Vector 142 Occ=0.000000D+00 E= 3.930563D-01
MO Center= 3.0D-01, -1.9D-01, 2.6D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------240
1.172613 27 N s
61
-1.055781 7 C px
89
0.849135 10 C py
114
-0.811301 13 C s
24
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168
0.696851 19 O s
132
0.632316 15 C s
42
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223
0.612359 25 C px
Vector 143 Occ=0.000000D+00 E= 4.062424D-01
MO Center= -1.1D+00, -2.7D+00, -1.3D-01, r^2= 1.4D+01
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1.476080 28 H s
6
-1.209807 1 C s
8
0.717978 1 C py
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123
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0.656960 3 C s
134
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114
0.523848 13 C s
53
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132
0.485009 15 C s
Vector 144 Occ=0.000000D+00 E= 4.121759D-01
MO Center= -3.9D-01, -9.1D-01, -2.4D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ ---------------
90
51
62
134
105
1.080335 10 C pz
-0.894659 6 C s
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6
245
25
81
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0.883850 1 C s
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Vector 145 Occ=0.000000D+00 E= 4.169361D-01

MO Center= -1.2D+00, -2.1D+00, -5.4D-02, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------249
1.037869 30 H s
15
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0.655208 6 C s
114
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107
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0.609692 12 C pz
62
0.588661 7 C py
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0.586630 28 H s
Vector 146 Occ=0.000000D+00 E= 4.258829D-01
MO Center= 5.5D-01, -1.3D+00, -5.2D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------114
1.685110 13 C s
54
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133
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70
0.742274 8 C px
126
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60
0.704940 7 C s
240
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125
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273
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259
0.680464 35 H s
Vector 147 Occ=0.000000D+00 E= 4.312250D-01
MO Center= -4.5D-01, 1.0D+00, -4.3D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------60
1.707921 7 C s
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1.342427 10 C py
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80
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0.987738 7 C py
63
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78
0.737351 9 C s
224
0.711301 25 C py
53
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Vector 148 Occ=0.000000D+00 E= 4.438464D-01
MO Center= -1.2D+00, -9.6D-01, -2.3D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------60
1.183988 7 C s
114
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105
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24
0.895720 3 C s
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0.872438 10 C py
78
0.853984 9 C s
80
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107
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159
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Vector 149 Occ=0.000000D+00 E= 4.519028D-01
MO Center= -6.4D-01, -1.3D+00, 8.6D-02, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------51
1.599901 6 C s
24
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1.053165 7 C py
114
1.028218 13 C s
90
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245
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0.902391 6 C px
60
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0.768460 6 C pz
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Vector 150 Occ=0.000000D+00 E= 4.544316D-01
MO Center= 3.1D-01, -1.4D+00, -2.9D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ ---------------
114
123
259
125
117
1.147445
-0.931452
0.833826
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13
14
35
14
13
C
C
H
C
C
s
s
s
py
pz
25
42
54
243
269
-0.988518 3 C
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0.779281 6 C
0.738514 27 N
0.682832 40 H
px
s
pz
pz
s
Vector 151 Occ=0.000000D+00 E= 4.710933D-01

MO Center= -3.9D-01, -2.4D+00, 1.3D+00, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------26
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18
1.096923 2 C pz
44
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245
0.865587 28 H s
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0.847360 5 C s
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0.787517 1 C px
24
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261
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43
0.656786 5 C px
17
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Vector 152 Occ=0.000000D+00 E= 4.854527D-01
MO Center= -3.6D-01, 3.0D+00, 4.8D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------87
2.629357 10 C s
168
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223
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231
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225
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1.154066 11 C s
222
1.036217 25 C s
232
1.024506 26 N px
81
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62
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MO Center= -1.4D+00, -1.9D+00, 2.1D-01, r^2= 1.3D+01
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1.276978 6 C s
108
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33
1.119192 4 C s
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15
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34
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52
0.853444 6 C px
106
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Vector 154 Occ=0.000000D+00 E= 5.200872D-01
MO Center= -1.6D-01, -8.3D-01, 5.5D-01, r^2= 1.2D+01
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1.747603 5 C s
51
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26
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1.250077 5 C px
24
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69
1.066315 8 C s
52
-0.979458 6 C px
25
0.946192 3 C px
72
0.898909 8 C pz
60
0.693999 7 C s
-----------------------------------------------------------write
read
awrite
aread
wait
-------------------calls:
6045
10
0
60440
60440
data(b): 3.17e+09 5.24e+06 0.00e+00 3.17e+10
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 = 0.04083457 y =
0.07739417 z = -0.03749641

-----------------17821.613899848813
-525.549527500088
150.424807326343
-525.549527500088
6321.756442367551
-19.386733091470
150.424807326343
-19.386733091470
19045.796697968344

-------------------------------------Atom
----------1 C
6
2 C
6
3 C
6
4 C
6
5 C
6
6 C
6
7 C
6
8 C
6
9 C
6
10 C
6
11 C
6
12 C
6
13 C
6
14 C
6
15 C
6
16 O
8
17 O
8
18 O
8
19 O
8
20 O
8
21 O
8
22 O
8
23 O
8
24 O
8
25 C
6
26 N
7
27 N
7
28 H
1
29 H
1
30 H
1
31 H
1
32 H
1
33 H
1
34 H
1
35 H
1
36 H
1
37 H
1
38 H
1
39 H
1
40 H
1
41 H
1
42 H
1
43 H
1
44 H
1
45 H
1
46 H
1
Charge
-----6.44
5.80
6.02
5.94
5.45
5.92
5.84
5.89
5.50
6.10
6.53
5.92
5.26
6.53
5.97
8.75
8.76
8.60
8.62
8.70
8.78
8.78
8.77
8.79
5.25
7.89
7.82
0.87
0.82
0.83
0.61
0.81
0.80
0.80
0.59
0.62
0.90
0.68
0.53
0.76
0.79
0.71
0.77
0.87
0.52
0.76
Shell Charges
------------------------------------------------------2.00 0.61 2.08 0.59 1.16
2.00 0.65 1.94 0.60 0.60
2.00 0.64 2.03 0.67 0.68
2.00 0.67 1.90 0.64 0.73
2.00 0.68 1.91 0.47 0.38
2.00 0.65 2.02 0.63 0.62
2.00 0.65 2.00 0.63 0.56
2.00 0.68 1.91 0.66 0.64
2.00 0.77 1.87 0.40 0.46
2.00 0.64 2.06 0.67 0.72
2.00 0.65 2.12 0.73 1.02
2.00 0.67 2.01 0.59 0.65
2.00 0.74 1.91 0.26 0.35
2.00 0.65 2.12 0.73 1.04
2.00 0.66 2.02 0.63 0.65
2.00 0.87 2.88 1.09 1.92
2.00 0.87 2.86 1.09 1.94
2.00 0.90 2.88 1.05 1.78
2.00 0.90 2.85 1.08 1.79
2.00 0.90 2.85 1.09 1.87
2.00 0.88 2.89 1.03 1.98
2.00 0.88 2.90 1.04 1.96
2.00 0.89 2.89 1.05 1.95
2.00 0.88 2.91 1.04 1.96
2.00 0.75 1.92 0.24 0.34
2.00 0.74 2.55 0.93 1.68
2.00 0.74 2.55 0.90 1.63
0.53 0.34
0.55 0.27
0.55 0.28
0.51 0.10
0.53 0.28
0.53 0.27
0.53 0.27
0.48 0.11
0.51 0.11
0.55 0.35
0.53 0.15
0.48 0.06
0.54 0.22
0.54 0.24
0.53 0.18
0.53 0.23
0.56 0.31
0.47 0.05
0.54 0.22
47
48
49
50
51
52
53
H
H
H
H
H
H
H
1
1
1
1
1
1
1
0.55
0.77
0.77
0.82
0.69
0.90
0.82
0.49
0.53
0.52
0.54
0.52
0.55
0.54
0.06
0.25
0.24
0.28
0.18
0.35
0.28

-----------------------------------------------L
0
x y z
- - 0 0 0
total
----0.000000
open
---0.000000
nuclear
------208.000000
1
1
1
1 0 0
0 1 0
0 0 1
1.831611
7.075513
0.186438
0.000000
0.000000
0.000000
7.976376
11.866681
-5.583964
2
2
2
2
2
2
2
1
1
0
0
0
-147.171902
-3.498131
0.995365
-115.794822
10.623573
-121.218407
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
2057.236932
300.903226
-86.162617
8291.221089
75.119850
1419.395494
0
1
0
2
1
0
0
0
1
0
1
2
6045 records with
0 large values

-----------------------
wavefunction
RHF

atom
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
O
O
O
x
-3.241410
-1.252322
0.663294
-4.534700
-0.883831
-0.165700
0.379804
1.343440
0.060376
-0.397959
1.064397
-5.995674
4.168343
5.016705
1.066340
0.857545
-2.555031
0.594154
coordinates
y
z
-7.030285 1.919423
-6.398025 3.802860
-4.559337 2.503493
-4.965268 0.648370
-2.349449 1.520364
1.819486 -0.426303
3.958482 1.426909
2.204351 -2.842939
6.698372 -2.493713
6.500475 0.302070
12.885158 3.194094
-5.738353 -1.686850
-5.608082 -0.477608
-7.536045 -2.404268
0.238916 -4.927034
-0.441821 0.545777
-2.976253 -0.380274
4.876576 -3.881913
x
-0.006079
0.002057
0.001250
0.004045
-0.004200
-0.003877
0.000712
-0.002453
0.002916
-0.001388
0.000283
-0.000235
0.005569
0.001204
-0.000247
0.002725
0.004564
-0.002783
gradient
y
-0.001451
0.001533
-0.004467
0.004294
-0.004480
0.002560
0.000848
0.002213
-0.001327
-0.002688
0.001086
-0.001370
-0.004611
-0.000755
0.002152
-0.001384
-0.001161
0.003995
z
0.006523
-0.002449
0.003365
-0.001473
-0.000153
0.003878
-0.000544
-0.000817
-0.001418
-0.001952
0.000164
-0.000353
-0.002714
-0.001688
0.001077
-0.003690
-0.000042
0.000042
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
O
O
O
O
O
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
-2.189570
5.532254
-7.747875
3.285473
0.017164
3.027700
-0.232427
0.857442
1.860398
-4.083713
-7.088851
-4.671457
-7.200852
5.046153
3.733468
6.883492
0.699783
1.718668
-1.840798
-0.186508
3.795523
-0.602103
0.970297
3.320859
-2.167884
-1.900587
3.784194
-0.635701
2.464600
1.526376
-0.230264
2.764463
-2.431702
-5.710214
2.067698
11.282001
-3.759369
-3.817365
-1.290458
-8.698217
4.091218
10.892216
8.562804
-5.968127
-8.866554
-7.415815
-6.116925
-2.175964
-9.410816
-7.559310
-7.055185
-7.311524
-8.411052
-5.486680
8.496963
-1.973596
-0.896784
1.173550
2.484120
1.645950
-1.461312
2.455123
3.679776
8.154085
14.466616
13.560635
12.209300
6.755008
-3.639966
-3.801861
0.470566
0.071405
-2.509091
-4.998932
4.537705
1.908334
1.657893
1.566669
0.503276
1.968776
-1.305235
-3.190970
-1.985489
-1.583341
-4.000202
-3.062287
-0.144400
5.099769
5.583270
-3.404366
-3.392106
-4.640604
-6.734617
-2.460542
-0.808920
3.081943
2.139756
3.181120
2.436398
1.984899
4.624071
4.097604
0.489541
1.759974
3.783211
0.002280
0.003024
-0.001679
0.000224
-0.010070
-0.000621
-0.002625
0.003896
-0.009482
0.000679
0.000579
-0.000198
0.001109
0.000400
0.000148
-0.000300
0.001662
0.009367
0.001265
0.000037
0.002358
-0.000076
0.000528
0.000415
-0.000349
-0.001608
0.002410
-0.000570
-0.003664
0.000088
0.000056
-0.000103
-0.000078
-0.001486
-0.001679
-0.000787
0.004141
-0.005455
-0.004692
-0.001506
0.001650
-0.000387
-0.000312
-0.001081
0.000769
-0.001230
0.001243
0.005598
-0.000202
0.000121
-0.000417
0.003873
0.001687
-0.002610
-0.000317
-0.000714
0.000126
0.000498
-0.000340
0.001010
0.001237
-0.002926
0.001431
0.001397
-0.000281
-0.000284
-0.000091
0.000434
-0.000009
0.003441
0.002102
0.002647
-0.003623
-0.005488
-0.002052
0.003694
-0.000905
0.002299
0.003028
-0.000340
0.000125
-0.001106
0.004015
0.000051
-0.000211
-0.000432
0.000588
0.000612
0.001800
0.000397
0.004223
-0.000956
-0.000325
-0.000885
0.000969
-0.001102
-0.002382
0.001221
-0.002224
-0.000075
-0.000131
-0.000098
-0.000826
-0.000717
-0.001650
---------------------------------------| Time | 1-e(secs) | 2-e(secs) |

---------------------------------------| CPU |
0.37 |
81.43 |
---------------------------------------| WALL |
0.37 |
81.34 |
---------------------------------------Step
Energy
Delta E Gmax
Grms
Xrms
Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- -------@
8 -1402.82890657 -2.3D-03 0.00981 0.00136 0.05826 0.18919 11195.9
Z-matrix (autoz)
Type
Name
I
J
K
L
M
Value
Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ---------1 Stretch
1
2
1.48769 -0.00052
2 Stretch
1
4
1.45427
0.00146
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
1
2
2
2
3
3
3
4
4
4
5
5
5
6
6
6
6
7
7
7
8
8
8
9
9
9
10
10
11
11
11
11
12
12
12
13
13
13
14
14
14
15
15
15
19
21
22
23
24
25
26
27
1
1
1
1
1
1
2
2
28
3
23
37
5
27
53
12
17
52
16
17
44
7
8
16
43
10
24
46
15
18
42
10
18
38
26
51
25
48
49
50
21
29
30
14
20
27
32
33
34
22
40
41
25
31
39
36
45
26
47
35
2
2
2
4
4
4
1
1
3
23
37
12
17
52
4
28
1.06938
1.56432
1.44364
1.10327
1.51937
1.44133
1.08240
1.51398
1.58164
1.10672
1.46088
1.37974
1.09235
1.52521
1.52140
1.41058
1.08258
1.52747
1.42591
1.08271
1.52300
1.56816
1.07603
1.50287
1.24452
1.07479
1.44228
1.08913
1.49800
1.08146
1.08155
1.07975
1.44306
1.07861
1.07922
1.51059
1.24996
1.34064
1.08314
1.08375
1.07790
1.42669
1.07874
1.07803
1.22880
0.95657
0.96257
0.96035
0.96168
1.36177
0.99091
1.00002
107.69183
108.66749
118.08048
114.50539
110.33578
119.65972
118.28293
118.87488
-0.00099
-0.00001
-0.00087
0.00004
0.00219
-0.00051
-0.00091
0.00131
-0.00014
0.00045
0.00298
-0.00246
0.00049
-0.00030
0.00257
0.00424
0.00007
-0.00033
0.00193
0.00113
0.00259
0.00205
0.00019
0.00118
-0.00203
-0.00046
0.00088
0.00005
0.00038
-0.00015
-0.00022
-0.00010
0.00035
0.00072
0.00046
0.00282
0.00560
0.00981
0.00021
0.00007
-0.00023
0.00523
-0.00014
0.00049
-0.00313
0.00658
0.00466
0.00924
0.00333
-0.00063
-0.00448
-0.00398
-0.00005
0.00014
0.00004
-0.00007
0.00029
-0.00004
-0.00015
0.00027
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
2
2
2
2
3
3
3
3
3
3
3
4
4
4
4
4
5
5
5
6
6
6
6
6
6
7
7
7
7
7
7
7
8
8
8
8
8
8
9
9
10
10
10
10
10
10
11
11
12
12
12
13
13
13
13
14
14
15
15
15
3
3
3
23
2
2
5
5
5
27
27
1
12
12
12
17
3
3
16
7
7
7
8
8
8
6
6
6
10
10
10
24
6
6
15
15
15
18
10
10
7
7
9
9
26
26
25
25
4
4
21
14
14
14
27
13
13
8
8
22
5
27
53
36
23
37
16
17
44
13
35
28
21
29
30
5
27
53
6
10
24
46
15
18
42
8
16
43
9
26
51
45
16
43
22
40
41
9
26
51
24
46
18
38
25
47
19
26
17
52
31
32
33
34
35
20
27
18
42
39
106.26379
106.61198
113.59483
112.72431
109.95516
106.64145
108.23026
114.20177
109.72656
127.67715
110.45363
119.86311
112.57373
110.08653
108.69750
109.48988
112.54889
107.40784
118.21613
110.60958
109.71981
110.86974
117.82185
106.42099
111.76545
109.98471
108.81050
111.61922
113.67205
111.18887
109.85648
112.79664
102.62651
111.58452
109.11406
110.94762
109.49663
123.29602
109.25041
103.91728
106.91921
108.68321
124.31416
118.91247
120.41834
116.46651
123.05302
117.54813
103.71767
108.54471
110.96936
110.62139
110.32899
109.32699
121.85846
120.92193
115.85329
109.72945
108.89100
114.85258
-0.00030
0.00050
0.00017
-0.00049
-0.00025
0.00027
0.00107
0.00045
-0.00032
-0.00018
-0.00009
0.00015
-0.00078
0.00034
0.00015
0.00015
0.00013
-0.00005
0.00054
-0.00048
-0.00011
0.00026
0.00029
-0.00053
0.00015
-0.00023
-0.00122
0.00039
0.00100
-0.00059
-0.00006
0.00053
0.00095
-0.00040
0.00259
-0.00048
-0.00052
-0.00063
-0.00032
-0.00020
0.00051
-0.00001
0.00073
-0.00049
0.00001
0.00021
0.00001
0.00007
-0.00023
-0.00015
-0.00034
0.00007
-0.00002
0.00039
0.00027
0.00003
0.00106
0.00049
-0.00045
0.00029
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
16
16
16
17
17
18
18
19
20
21
21
22
22
23
24
25
25
25
25
26
27
29
32
32
33
40
48
48
49
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
4
4
4
4
4
5
5
5
5
5
6
4
5
8
9
25
13
12
12
15
15
2
7
11
11
11
26
10
3
12
14
14
14
15
11
11
11
2
2
2
2
4
4
4
4
1
1
1
3
3
3
3
3
2
2
2
5
5
27
27
1
1
12
17
17
3
3
3
17
44
43
52
44
42
38
26
27
29
30
40
41
37
46
48
49
50
47
51
53
30
33
34
34
41
49
50
50
3
3
3
23
12
12
12
17
4
4
4
5
5
5
27
27
1
1
23
16
17
13
13
2
2
21
5
5
2
2
27
5
27
53
36
21
29
30
5
12
17
52
16
17
44
13
35
4
28
36
6
4
14
20
23
37
31
16
44
23
37
13
108.24506
106.28722
111.83476
97.67216
109.82637
100.82166
116.67386
119.39158
123.17944
106.95254
109.00147
111.18558
105.98564
105.65712
109.95376
109.10270
108.79413
112.87965
122.99758
108.62084
110.44020
109.48479
108.12864
109.42681
108.97704
109.97964
107.54267
109.26700
109.11375
55.14719
-65.11061
173.01916
153.61049
165.09351
45.86825
-74.04618
-49.49865
164.55627
48.01255
-64.00555
173.59907
-65.77527
58.01817
-152.73543
28.45238
-52.58820
146.94878
35.96954
-178.74767
61.52767
174.58131
-7.85126
-171.65883
68.13461
26.19232
-177.85492
-62.21210
173.39218
-72.51625
91.13995
-0.00141
-0.00006
0.00049
0.00024
0.00024
0.00005
-0.00025
-0.00009
-0.00110
0.00019
0.00015
-0.00112
-0.00061
-0.00018
-0.00016
-0.00007
-0.00009
-0.00009
-0.00022
0.00017
-0.00044
-0.00005
0.00004
-0.00023
-0.00027
0.00017
0.00015
0.00005
0.00007
-0.00061
-0.00087
-0.00077
-0.00073
-0.00062
-0.00058
-0.00082
-0.00001
-0.00090
-0.00077
-0.00128
0.00037
-0.00037
0.00002
0.00101
0.00077
0.00053
-0.00037
-0.00061
0.00301
0.00024
0.00023
0.00031
0.00078
0.00088
-0.00078
0.00089
0.00015
-0.00060
-0.00079
0.00100
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
5
5
5
5
5
5
6
6
6
6
6
6
6
6
6
6
7
7
7
7
7
7
7
8
8
8
8
8
8
9
9
9
9
9
9
10
10
10
10
10
11
12
13
14
15
15
16
16
16
16
16
16
17
17
17
17
17
17
18
18
3
16
16
16
17
17
7
7
7
7
8
8
8
8
16
16
6
6
6
10
10
10
10
6
6
6
15
18
18
10
10
10
10
18
18
7
7
7
26
26
25
4
27
13
8
8
5
5
6
6
6
6
4
4
4
4
5
5
8
8
27
6
6
6
4
4
10
10
10
24
15
15
15
18
5
5
8
8
8
9
9
26
26
7
7
7
22
9
9
7
7
26
26
8
8
6
6
24
25
25
26
1
3
27
6
6
3
3
7
7
8
8
1
12
12
12
3
3
6
15
35
7
8
43
12
52
9
26
51
45
22
40
41
9
17
44
15
18
42
18
38
25
47
10
24
46
39
10
38
24
46
25
47
15
42
16
43
45
11
19
47
28
53
35
16
43
27
53
24
46
18
42
28
21
29
30
27
53
43
22
-87.67223
107.63997
-135.85302
-16.12509
-172.57845
76.12330
-36.16909
-159.95082
79.77768
-42.65853
-105.67034
17.16393
138.74190
33.72989
56.98597
-60.94286
179.51487
-56.88020
52.29349
12.09976
-171.65427
-152.69420
23.48042
61.15971
-56.55633
-178.20000
50.28583
-11.44716
172.23023
83.25018
-158.10318
81.04277
-102.78261
162.23682
-83.00805
172.85080
-63.25598
-162.65053
174.73089
-6.21909
-1.18560
-35.17915
-28.88983
-6.72903
63.85241
-56.04938
-70.06780
51.69944
55.13476
-66.50891
-172.54267
-63.36897
-151.72286
-74.61438
166.16036
46.24594
50.55785
172.32509
67.55554
132.40277
0.00076
0.00163
0.00133
0.00166
0.00006
0.00021
-0.00031
-0.00018
0.00002
0.00071
0.00034
0.00037
-0.00008
-0.00000
0.00267
0.00314
-0.00042
-0.00001
-0.00017
0.00028
0.00013
0.00072
0.00065
-0.00031
-0.00058
-0.00048
-0.00040
-0.00042
-0.00027
-0.00040
-0.00031
0.00009
0.00002
0.00031
0.00001
0.00006
0.00009
0.00104
0.00026
0.00028
0.00032
0.00003
0.00128
0.00049
0.00058
-0.00037
0.00087
0.00037
-0.00021
-0.00011
0.00099
0.00084
0.00016
-0.00046
-0.00042
-0.00066
0.00013
-0.00037
0.00005
0.00044
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
18
18
18
18
19
19
19
19
20
20
20
20
21
22
23
23
23
24
24
24
25
26
26
26
26
26
27
27
27
27
27
28
28
29
29
30
30
35
36
37
38
39
39
40
41
42
43
44
45
46
47
ao basis
functions
= "ao basis"
= 295
8
8
9
9
25
25
25
25
13
13
13
13
12
15
2
2
2
7
7
7
26
10
10
25
25
25
3
3
13
13
13
1
1
12
12
12
12
27
23
2
9
22
22
15
15
8
6
5
24
7
26
15
15
10
10
11
11
11
26
14
14
14
27
4
8
1
3
3
6
10
10
10
7
9
11
11
11
2
5
14
14
14
2
4
4
21
4
21
3
2
3
10
15
15
8
8
6
7
3
7
10
10
40
41
26
51
48
49
50
47
32
33
34
35
52
42
28
27
53
43
26
51
51
46
38
48
49
50
37
44
32
33
34
37
52
52
31
52
31
53
37
53
51
40
41
42
42
43
46
53
46
51
51
-104.76296
16.81501
136.92800
-107.28801
-57.94053
59.11208
-179.62037
177.86443
122.75093
-117.64855
2.18213
170.83839
28.49659
22.91892
27.87816
53.13438
-68.73585
179.02798
-40.53155
-160.80305
-31.69454
78.11509
-46.82603
121.07195
-121.87544
-0.60789
167.22595
174.35129
-59.62232
59.97820
179.80887
-92.32840
96.25904
-90.72867
147.22672
149.35691
-94.49373
152.29799
-78.75022
45.35572
68.95796
-72.40601
168.10697
145.75320
-92.66884
176.72924
57.38430
-63.88147
79.53241
-42.15641
144.48008
0.00047
0.00001
-0.00002
-0.00006
-0.00008
0.00002
-0.00002
0.00035
-0.00010
-0.00002
-0.00011
0.00057
-0.00033
0.00037
-0.00012
-0.00086
-0.00076
-0.00018
-0.00028
-0.00007
0.00039
-0.00019
-0.00016
-0.00005
0.00004
0.00001
-0.00105
0.00052
-0.00005
0.00003
-0.00006
-0.00002
-0.00035
-0.00030
-0.00070
-0.00054
-0.00057
0.00103
-0.00071
-0.00096
-0.00020
-0.00082
-0.00004
0.00040
-0.00006
-0.00011
-0.00008
0.00002
0.00085
0.00002
0.00032
1 eval= 1.8D-02 step= 4.2D-01 new= 3.0D-01

NWChem SCF Module
-----------------
atoms
closed shells
open shells
charge
wavefunction
input vectors
output vectors
use symmetry
symmetry adapt
=
=
=
=
=
=
=
=
=
53
104
0
0.00
RHF
./NoName.movecs
./NoName.movecs
F
F

-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C
6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
H
6-31G
2
2 2s
11197.7s
11197.9s

:
1.000E-04
30
1.000E-07
---------------------------------------------Integral file
= ./NoName.aoints.0
= 65536
=
0
=
16
64

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1402.8164454757 3.54D-01 2.39D-02 3281.0
2
-1402.8311232520 2.26D-02 3.21D-03 3293.3
3
-1402.8312115968 2.09D-04 3.59D-05 3316.4
4
-1402.8312116073 6.58D-06 8.77D-07 3336.3
Final RHF results

-----------------Total SCF
One-electron
Two-electron
Nuclear repulsion
energy
energy
energy
energy
= -1402.831211607339
= -7528.186935835498
= 3307.692238993439
= 2817.663485234720
Time for solution =

Final eigenvalues
----------------1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
1
-20.7680
-20.6311
-20.6075
-20.5972
-20.5604
-20.5303
-20.5134
-20.5049
-20.5033
-15.6691
-15.5533
-11.5053
-11.4377
-11.3947
-11.3892
-11.3794
-11.3639
-11.3453
-11.3432
-11.3178
-11.2893
-11.2514
-11.2490
-11.2466
-11.2356
-11.2121
-11.0795
-1.6055
-1.4705
-1.4583
-1.4304
-1.3779
-1.3662
-1.3358
-1.3257
-1.3179
-1.3140
-1.2146
-1.1674
-1.1593
-1.0728
-1.0418
-1.0235
-1.0092
-0.9853
129.6s
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
-0.9668
-0.9425
-0.8964
-0.8844
-0.8580
-0.8479
-0.8376
-0.8078
-0.7970
-0.7822
-0.7728
-0.7698
-0.7431
-0.7318
-0.7285
-0.7191
-0.7012
-0.6946
-0.6831
-0.6748
-0.6648
-0.6497
-0.6456
-0.6440
-0.6367
-0.6326
-0.6315
-0.6237
-0.6143
-0.6093
-0.6009
-0.5914
-0.5885
-0.5773
-0.5698
-0.5630
-0.5527
-0.5501
-0.5438
-0.5378
-0.5344
-0.5254
-0.5106
-0.5089
-0.4931
-0.4901
-0.4747
-0.4692
-0.4673
-0.4663
-0.4586
-0.4356
-0.4197
-0.4133
-0.3987
-0.3969
-0.3879
-0.3563
-0.1730
-0.0175
106
107
108
109
110
111
112
113
114
0.1183
0.1422
0.1618
0.1762
0.1932
0.1996
0.2056
0.2231
0.2250
-------------------------------------
Vector
Bfn.
----168
218
Vector
Bfn.
----213
141
Vector
Bfn.
----141
137
Vector
Bfn.
----195
190
Vector
Bfn.
----177
110
Vector
Bfn.
----150
186
182
Vector
29 Occ=2.000000D+00 E=-1.470467D+00
MO Center= -5.4D-01, 5.3D+00, 4.6D-01, r^2= 2.6D+00
------------ ------------------- ------------ --------------0.384749 19 O s
164
0.352000 19 O s
0.247261 25 C s
163
-0.163348 19 O s
30 Occ=2.000000D+00 E=-1.458284D+00
MO Center= 7.0D-01, 1.6D+00, 6.3D-01, r^2= 4.5D+00
------------ ------------------- ------------ --------------0.346457 24 O s
209
0.306301 24 O s
0.284805 16 O s
137
0.237347 16 O s
31 Occ=2.000000D+00 E=-1.430391D+00
MO Center= 5.9D-01, 6.2D-01, 5.5D-01, r^2= 3.5D+00
------------ ------------------- ------------ --------------0.364876 16 O s
213
-0.315681 24 O s
0.299261 16 O s
209
-0.280832 24 O s
32 Occ=2.000000D+00 E=-1.377860D+00
MO Center= 1.8D+00, -6.6D-01, -2.2D+00, r^2= 1.5D+00
------------ ------------------- ------------ --------------0.468713 22 O s
191
0.415212 22 O s
-0.193137 22 O s
128
0.150218 15 C s
33 Occ=2.000000D+00 E=-1.366193D+00
MO Center= 2.4D+00, -2.3D+00, -2.9D-01, r^2= 1.8D+00
------------ ------------------- ------------ --------------0.406654 20 O s
173
0.361173 20 O s
0.250726 13 C s
172
-0.168305 20 O s
34 Occ=2.000000D+00 E=-1.335829D+00
MO Center= -1.5D+00, -1.5D+00, -8.8D-02, r^2= 3.9D+00
------------ ------------------- ------------ --------------0.405958 17 O s
146
0.336961 17 O s
0.205236 21 O s
141
-0.192096 16 O s
0.188058 21 O s
145
-0.159316 17 O s
35 Occ=2.000000D+00 E=-1.325664D+00
MO Center= 9.0D-02, 4.5D+00, 5.9D-01, r^2= 2.2D+00
----- ------------ ------------------- ------------ ---------------
231
168
83
Vector
Bfn.
----186
204
181
Vector
Bfn.
----204
186
150
199
Vector
Bfn.
----240
177
235
Vector
Bfn.
----83
56
213
Vector
Bfn.
----65
69
Vector
Bfn.
----96
91
0.418083 26 N s
-0.216895 19 O s
0.179588 10 C s
227
164
226
0.330784 26 N s
-0.196196 19 O s
-0.163750 26 N s
36 Occ=2.000000D+00 E=-1.317886D+00
MO Center= -2.2D+00, -2.8D+00, 2.0D-01, r^2= 8.7D+00
------------ ------------------- ------------ --------------0.376827 21 O s
182
0.336400 21 O s
-0.292132 23 O s
200
-0.258898 23 O s
-0.155908 21 O s
37 Occ=2.000000D+00 E=-1.313990D+00
MO Center= -1.0D+00, -3.3D+00, 1.2D+00, r^2= 7.7D+00
------------ ------------------- ------------ --------------0.386507 23 O s
200
0.343202 23 O s
0.248613 21 O s
182
0.219089 21 O s
-0.202194 17 O s
146
-0.167712 17 O s
-0.159225 23 O s
38 Occ=2.000000D+00 E=-1.214626D+00
MO Center= 1.2D+00, -3.0D+00, 2.7D-01, r^2= 2.0D+00
------------ ------------------- ------------ --------------0.422430 27 N s
236
0.349393 27 N s
-0.212002 20 O s
173
-0.187240 20 O s
-0.171506 27 N s
111
-0.167404 13 C px
39 Occ=2.000000D+00 E=-1.167356D+00
MO Center= 1.6D-01, 2.7D+00, 1.5D-01, r^2= 4.8D+00
------------ ------------------- ------------ --------------0.195652 10 C s
87
0.191796 10 C s
0.174384 7 C s
231
-0.169028 26 N s
-0.161018 24 O s
60
0.158375 7 C s
40 Occ=2.000000D+00 E=-1.159301D+00
MO Center= 4.3D-01, 2.1D+00, -1.1D+00, r^2= 5.0D+00
------------ ------------------- ------------ --------------0.252060 8 C s
74
-0.221667 9 C s
0.216226 8 C s
157
-0.187606 18 O py
41 Occ=2.000000D+00 E=-1.072794D+00
MO Center= 3.2D-01, 5.4D+00, 1.0D+00, r^2= 7.4D+00
------------ ------------------- ------------ --------------0.311575 11 C s
92
0.306468 11 C s
-0.161184 11 C s
Vector
42 Occ=2.000000D+00 E=-1.041779D+00
MO Center= 5.9D-01, -1.8D+00, 4.9D-01, r^2= 9.7D+00
----- ------------ ------------------- ------------ --------------20
0.213365 3 C s
24
0.209288 3 C s
Vector
43 Occ=2.000000D+00 E=-1.023452D+00
MO Center= 3.0D-01, 1.8D+00, -4.7D-01, r^2= 1.0D+01
----- ------------ --------------60

0.227232 7 C s
74
-0.162142 9 C s
128
-0.159203 15 C s
Vector
Bfn.
----29
101
Vector
Bfn.
----123
51
Vector
Bfn.
----123
51
Vector
Bfn.
----132
60
77
Vector
Bfn.
----15
101
42
Vector
Bfn.
----228
282
218
Vector
Bfn.
----51
60
76
Vector
----- ------------ --------------132

-0.172883 15 C s
56
0.158824 7 C s
87
-0.150043 10 C s
44 Occ=2.000000D+00 E=-1.009238D+00
MO Center= -1.7D+00, -1.7D+00, 1.6D-01, r^2= 8.7D+00
------------ ------------------- ------------ --------------0.241611 4 C s
33
0.214879 4 C s
0.166924 12 C s
2
0.155662 1 C s
45 Occ=2.000000D+00 E=-9.852966D-01
MO Center= 8.0D-01, -1.2D+00, -5.9D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.241589 14 C s
119
0.231327 14 C s
-0.180720 6 C s
46 Occ=2.000000D+00 E=-9.667659D-01
MO Center= 5.5D-01, -1.2D+00, -2.7D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.220447 14 C s
119
0.206093 14 C s
0.172642 6 C s
47 Occ=2.000000D+00 E=-9.425325D-01
MO Center= 6.4D-01, 1.2D+00, -1.5D+00, r^2= 5.4D+00
------------ ------------------- ------------ --------------0.285070 15 C s
128
0.258624 15 C s
0.187569 7 C s
157
0.176986 18 O py
-0.161214 9 C pz
48 Occ=2.000000D+00 E=-8.964407D-01
MO Center= -1.1D+00, -1.1D+00, 5.7D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.210358 2 C s
105
-0.206321 12 C s
-0.191748 12 C s
11
0.158154 2 C s
-0.150351 5 C s
49 Occ=2.000000D+00 E=-8.844451D-01
MO Center= 9.0D-02, 3.2D+00, 4.0D-01, r^2= 9.6D+00
------------ ------------------- ------------ --------------0.235889 26 N px
229
-0.194723 26 N py
0.164324 47 H s
84
0.157523 10 C px
-0.154884 25 C s
168
0.151453 19 O s
50 Occ=2.000000D+00 E=-8.579918D-01
MO Center= 3.3D-01, 1.9D+00, -5.2D-01, r^2= 7.3D+00
------------ ------------------- ------------ --------------0.227676 6 C s
69
-0.212273 8 C s
-0.198449 7 C s
66
-0.166736 8 C px
-0.163086 9 C py
210
0.153275 24 O px
51 Occ=2.000000D+00 E=-8.479375D-01
MO Center= 9.8D-02, 1.8D+00, -6.6D-01, r^2= 1.2D+01

----- ------------ --------------158
0.290807 18 O pz
162
0.159672 18 O pz
Vector
Bfn.
----42
150
Vector
Bfn.
----33
15
101
184
Vector
Bfn.
----157
161
69

----- ------------ --------------76
-0.251161 9 C py
52 Occ=2.000000D+00 E=-8.376442D-01
MO Center= 2.7D-02, -3.1D-01, 2.3D-02, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.194198 5 C s
76
0.184714 9 C py
-0.158924 17 O s
38
0.155731 5 C s
53 Occ=2.000000D+00 E=-8.078235D-01
MO Center= -1.8D+00, -2.6D+00, 4.0D-01, r^2= 7.4D+00
------------ ------------------- ------------ --------------0.250954 4 C s
105
-0.216540 12 C s
-0.203745 2 C s
29
0.178142 4 C s
-0.175742 12 C s
11
-0.169963 2 C s
0.168453 21 O py
54 Occ=2.000000D+00 E=-7.970217D-01
MO Center= 3.3D-01, 2.3D+00, -6.5D-01, r^2= 7.5D+00
------------ ------------------- ------------ --------------0.282568 18 O py
77
-0.215278 9 C pz
0.196561 18 O py
86
0.194535 10 C pz
0.185034 8 C s
228
-0.168892 26 N px
Vector
55 Occ=2.000000D+00 E=-7.821851D-01
MO Center= 5.4D-01, -1.1D-01, -2.0D-02, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------237
0.171462 27 N px
211
-0.152180 24 O py
Vector
56 Occ=2.000000D+00 E=-7.728292D-01
MO Center= 7.3D-01, -2.3D-01, 2.4D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------237
0.202941 27 N px
211
0.170321 24 O py
Vector
Bfn.
----230
84
Vector
Bfn.
----220
156
167
96
Vector
57 Occ=2.000000D+00 E=-7.697780D-01
MO Center= 3.2D-01, 2.5D+00, 3.5D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.199436 26 N pz
228
0.177106 26 N px
-0.166793 10 C px
58 Occ=2.000000D+00 E=-7.431327D-01
MO Center= 2.2D-02, 4.5D+00, 3.1D-01, r^2= 8.8D+00
------------ ------------------- ------------ --------------0.213490 25 C py
222
0.192119 25 C s
0.184851 18 O px
168
-0.175577 19 O s
0.160628 19 O pz
218
0.161172 25 C s
-0.158290 11 C s
59 Occ=2.000000D+00 E=-7.318152D-01
MO Center= -4.4D-02, 8.1D-01, 9.8D-03, r^2= 9.1D+00
----- ------------ --------------59

0.230393 7 C pz
212
0.168329 24 O pz
Vector
Bfn.
----156
238
----- ------------ --------------158

0.209033 18 O pz
60 Occ=2.000000D+00 E=-7.284926D-01
MO Center= -2.1D-01, -8.7D-01, 3.4D-01, r^2= 9.2D+00
------------ ------------------- ------------ ---------------0.168266 18 O px
41
0.157063 5 C pz
-0.156064 27 N py
Vector
61 Occ=2.000000D+00 E=-7.191021D-01
MO Center= 8.1D-02, 2.1D+00, 1.1D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------211
0.175178 24 O py
Vector
Bfn.
----139
129
Vector
Bfn.
----156
139
Vector
Bfn.
----156
158
62 Occ=2.000000D+00 E=-7.012473D-01
MO Center= 3.5D-01, -2.3D-02, -3.4D-01, r^2= 9.9D+00
------------ ------------------- ------------ ---------------0.171895 16 O py
49
0.166329 6 C py
-0.164533 15 C px
59
-0.158137 7 C pz
63 Occ=2.000000D+00 E=-6.945797D-01
MO Center= 2.6D-01, 1.3D+00, -7.1D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.240789 18 O px
160
0.178831 18 O px
0.153572 16 O py
194
0.153961 22 O pz
64 Occ=2.000000D+00 E=-6.831082D-01
MO Center= 3.6D-01, 3.2D+00, -4.4D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.183514 18 O px
221
0.163794 25 C pz
0.153837 18 O pz
Vector
65 Occ=2.000000D+00 E=-6.748125D-01
MO Center= 6.2D-01, 8.6D-01, 1.3D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------194
0.142420 22 O pz
Vector
66 Occ=2.000000D+00 E=-6.648427D-01
MO Center= 7.3D-01, -2.5D-01, -3.3D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------130
-0.151974 15 C py
Vector
Bfn.
----95
84
Vector
67 Occ=2.000000D+00 E=-6.496779D-01
MO Center= -5.2D-02, 4.9D-01, 1.1D-01, r^2= 1.9D+01
------------ ------------------- ------------ --------------0.140973 11 C pz
184
-0.135807 21 O py
0.129190 10 C px
68 Occ=2.000000D+00 E=-6.456102D-01
MO Center= -3.3D-01, 2.3D+00, 3.0D-01, r^2= 1.8D+01
----- ------------ --------------165

0.218362 19 O px
168
-0.158131 19 O s
Vector
Bfn.
----175
177
----- ------------ --------------221

-0.164724 25 C pz
219
-0.158259 25 C px
69 Occ=2.000000D+00 E=-6.440216D-01
MO Center= 8.0D-02, -1.4D+00, -1.2D-01, r^2= 1.5D+01
------------ ------------------- ------------ ---------------0.186809 20 O py
111
0.172882 13 C px
-0.171171 20 O s
Vector
70 Occ=2.000000D+00 E=-6.366835D-01
MO Center= -2.8D-02, 7.0D-01, 5.5D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------84
0.157630 10 C px
201
0.156060 23 O px
Vector
Bfn.
----192
184
131
71 Occ=2.000000D+00 E=-6.326443D-01
MO Center= -2.1D-01, 9.8D-01, -1.0D+00, r^2= 1.7D+01
------------ ------------------- ------------ --------------0.191507 22 O px
130
0.180910 15 C py
-0.176089 21 O py
158
0.173391 18 O pz
-0.152802 15 C pz
Vector
72 Occ=2.000000D+00 E=-6.314716D-01
MO Center= -9.4D-03, -1.4D+00, 8.6D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------201
0.206929 23 O px
13
0.155447 2 C py
Vector
Bfn.
----184
192
250
Vector
Bfn.
----93
288
73 Occ=2.000000D+00 E=-6.237439D-01
MO Center= -1.2D+00, -7.6D-01, -9.8D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.273600 21 O py
188
0.165419 21 O py
0.165675 22 O px
131
-0.158983 15 C pz
0.154852 31 H s
74 Occ=2.000000D+00 E=-6.142972D-01
MO Center= 2.7D-01, 5.0D+00, 1.2D+00, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.258392 11 C px
94
-0.227765 11 C py
0.213819 50 H s
289
0.169797 50 H s
Vector
75 Occ=2.000000D+00 E=-6.093126D-01
MO Center= 7.3D-01, -4.9D-01, -2.4D-02, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------112
0.152737 13 C py
Vector
76 Occ=2.000000D+00 E=-6.008629D-01
MO Center= 6.5D-01, -2.5D-01, -1.8D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------211
0.183569 24 O py
66
0.161271 8 C px
Vector
77 Occ=2.000000D+00 E=-5.913705D-01
MO Center= 3.3D-01, 7.8D-01, -5.8D-01, r^2= 1.6D+01

----- ------------ --------------158
-0.178567 18 O pz
162
-0.156492 18 O pz
Vector
Bfn.
----122
252
Vector
Bfn.
----211
215
Vector
Bfn.
----167
158

----- ------------ --------------68
0.169654 8 C pz
131
-0.153128 15 C pz
78 Occ=2.000000D+00 E=-5.885020D-01
MO Center= 1.4D+00, -1.9D+00, -5.3D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.201353 14 C pz
121
-0.169840 14 C py
0.153481 32 H s
79 Occ=2.000000D+00 E=-5.773274D-01
MO Center= -1.3D-01, 1.4D-02, 1.4D-01, r^2= 1.7D+01
------------ ------------------- ------------ --------------0.193669 24 O py
140
0.166483 16 O pz
0.154572 24 O py
80 Occ=2.000000D+00 E=-5.697687D-01
MO Center= 1.9D-01, 3.0D+00, 4.7D-01, r^2= 2.0D+01
------------ ------------------- ------------ ---------------0.174645 19 O pz
95
0.159477 11 C pz
0.158392 18 O pz
Vector
81 Occ=2.000000D+00 E=-5.630035D-01
MO Center= 5.2D-02, -2.1D+00, 5.5D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------14
0.192774 2 C pz
203
0.173967 23 O pz
Vector
82 Occ=2.000000D+00 E=-5.526644D-01
MO Center= -3.3D-01, -5.9D-01, -1.3D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------211
0.180184 24 O py
58
-0.158691 7 C py
Vector
Bfn.
----103
185
187
Vector
Bfn.
----138
148
Vector
Bfn.
----212
174
83 Occ=2.000000D+00 E=-5.501452D-01
MO Center= -2.0D+00, -2.3D+00, -1.4D-01, r^2= 8.5D+00
------------ ------------------- ------------ --------------0.223381 12 C py
183
0.203269 21 O px
0.194273 21 O pz
149
-0.160136 17 O pz
0.153749 21 O px
84 Occ=2.000000D+00 E=-5.438254D-01
MO Center= -1.2D-01, -1.6D+00, -1.8D-01, r^2= 9.3D+00
------------ ------------------- ------------ --------------0.295326 16 O px
142
0.243501 16 O px
0.158948 17 O py
85 Occ=2.000000D+00 E=-5.377908D-01
MO Center= 1.1D+00, -7.1D-01, 2.0D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.306024 24 O pz
216
0.254758 24 O pz
0.183352 20 O px
175
0.158818 20 O py
Vector
Bfn.
----212
120
Vector
Bfn.
----23
238
174
Vector
Bfn.
----194
138
Vector
Bfn.
----202
142
24
Vector
Bfn.
----194
239
Vector
Bfn.
----166
231
96
167
Vector
Bfn.
----140
193
196
Vector
Bfn.
----234
167
86 Occ=2.000000D+00 E=-5.343614D-01
MO Center= 1.1D+00, -9.1D-01, -5.6D-02, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.313615 24 O pz
216
0.258824 24 O pz
-0.183195 14 C px
256
-0.153703 34 H s
87 Occ=2.000000D+00 E=-5.253716D-01
MO Center= 8.1D-01, -2.3D+00, -2.4D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.178508 3 C pz
120
0.176725 14 C px
-0.171306 27 N py
194
0.162616 22 O pz
-0.160859 20 O px
88 Occ=2.000000D+00 E=-5.105940D-01
MO Center= 6.7D-01, -1.1D+00, -1.2D+00, r^2= 8.1D+00
------------ ------------------- ------------ --------------0.249584 22 O pz
198
0.196099 22 O pz
-0.157771 16 O px
89 Occ=2.000000D+00 E=-5.089121D-01
MO Center= -8.0D-01, -2.3D+00, 4.6D-01, r^2= 9.1D+00
------------ ------------------- ------------ --------------0.198609 23 O py
138
0.191767 16 O px
0.166848 16 O px
103
0.160754 12 C py
-0.154602 3 C s
90 Occ=2.000000D+00 E=-4.931432D-01
MO Center= 1.1D+00, -2.7D+00, -3.3D-01, r^2= 9.6D+00
------------ ------------------- ------------ --------------0.188600 22 O pz
202
-0.173681 23 O py
0.155920 27 N pz
176
0.151302 20 O pz
91 Occ=2.000000D+00 E=-4.901101D-01
MO Center= -7.5D-01, 5.7D+00, 4.0D-01, r^2= 3.8D+00
------------ ------------------- ------------ --------------0.539320 19 O py
170
0.402299 19 O py
0.328222 26 N s
233
0.190442 26 N py
-0.181383 11 C s
222
-0.172229 25 C s
0.166716 19 O pz
224
0.163333 25 C py
92 Occ=2.000000D+00 E=-4.746799D-01
MO Center= -1.4D-01, -1.3D+00, -3.4D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.196810 16 O pz
192
-0.196276 22 O px
-0.174944 22 O py
144
0.165538 16 O pz
-0.155831 22 O px
185
0.154923 21 O pz
93 Occ=2.000000D+00 E=-4.692385D-01
MO Center= -8.0D-02, 3.0D+00, 2.0D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.306130 26 N pz
230
0.295705 26 N pz
-0.224260 19 O pz
140
0.191610 16 O pz
171
165
144
Vector
Bfn.
----193
197
196
Vector
Bfn.
----193
140
167
234
Vector
Bfn.
----202
149
33
153
6
Vector
Bfn.
----183
153
32
102
Vector
Bfn.
----24
147
203
21
25
Vector
Bfn.
----203
207
176
24
202
-0.181918 19 O pz
0.176843 19 O px
0.160244 16 O pz
228
232
-0.177883 26 N px
-0.173446 26 N px
94 Occ=2.000000D+00 E=-4.672602D-01
MO Center= 2.0D-01, -1.3D+00, -3.0D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.238958 22 O py
192
0.211512 22 O px
0.199352 22 O py
202
-0.185791 23 O py
0.170672 22 O px
4
0.156583 1 C py
95 Occ=2.000000D+00 E=-4.662813D-01
MO Center= 4.2D-01, 7.7D-01, -8.1D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.308704 22 O py
197
0.256956 22 O py
0.218094 16 O pz
144
0.177998 16 O pz
0.156924 19 O pz
230
-0.156851 26 N pz
-0.152544 26 N pz
96 Occ=2.000000D+00 E=-4.585764D-01
MO Center= -1.3D+00, -2.3D+00, -3.6D-02, r^2= 8.5D+00
------------ ------------------- ------------ ---------------0.205979 23 O py
148
0.200673 17 O py
-0.201240 17 O pz
185
-0.196474 21 O pz
0.188449 4 C s
152
0.174563 17 O py
-0.170790 17 O pz
206
-0.164799 23 O py
-0.158228 1 C s
189
-0.157161 21 O pz
97 Occ=2.000000D+00 E=-4.355708D-01
MO Center= -2.0D+00, -2.4D+00, 1.2D-01, r^2= 6.4D+00
------------ ------------------- ------------ ---------------0.270269 21 O px
149
0.265902 17 O pz
0.228322 17 O pz
187
-0.225443 21 O px
-0.210125 4 C pz
4
-0.196130 1 C py
0.179512 12 C px
202
-0.164418 23 O py
98 Occ=2.000000D+00 E=-4.197491D-01
MO Center= -1.4D+00, -2.8D+00, 6.4D-01, r^2= 7.1D+00
------------ ------------------- ------------ --------------0.253585 3 C s
183
0.222570 21 O px
-0.201714 17 O px
187
0.191661 21 O px
0.185808 23 O pz
12
0.181684 2 C px
-0.178006 3 C px
151
-0.168541 17 O px
-0.161779 3 C px
201
-0.159891 23 O px
99 Occ=2.000000D+00 E=-4.132512D-01
MO Center= -9.2D-01, -3.0D+00, 7.0D-01, r^2= 8.2D+00
------------ ------------------- ------------ --------------0.289889 23 O pz
148
0.257305 17 O py
0.235572 23 O pz
152
0.217702 17 O py
0.189442 20 O pz
183
-0.179781 21 O px
0.175581 3 C s
185
0.163498 21 O pz
0.150103 23 O py
Vector 100 Occ=2.000000D+00 E=-3.987430D-01

MO Center= 1.2D+00, -2.4D+00, 3.6D-02, r^2= 6.5D+00
----- ------------ ------------------- ------------ --------------174
0.307016 20 O px
176
-0.246659 20 O pz
240
0.241125 27 N s
178
0.234892 20 O px
175
-0.230730 20 O py
148
0.199624 17 O py
180
-0.180656 20 O pz
123
-0.175955 14 C s
179
-0.170638 20 O py
152
0.166353 17 O py
Vector 101 Occ=2.000000D+00 E=-3.968692D-01
MO Center= -1.5D+00, -2.7D+00, -5.9D-02, r^2= 9.2D+00
----- ------------ ------------------- ------------ --------------185
0.325796 21 O pz
189
0.280158 21 O pz
104
-0.213756 12 C pz
176
-0.193244 20 O pz
12
0.170528 2 C px
32
0.165994 4 C pz
180
-0.150228 20 O pz
249
0.150046 30 H s
Vector 102 Occ=2.000000D+00 E=-3.878584D-01
MO Center= -3.8D-01, -3.2D+00, 1.0D+00, r^2= 7.4D+00
----- ------------ ------------------- ------------ --------------203
0.357668 23 O pz
207
0.298151 23 O pz
176
-0.216878 20 O pz
14
-0.188829 2 C pz
185
-0.183474 21 O pz
180
-0.173784 20 O pz
189
-0.158302 21 O pz
Vector 103 Occ=2.000000D+00 E=-3.562514D-01
MO Center= 1.1D+00, -2.6D+00, 3.4D-01, r^2= 3.8D+00
----- ------------ ------------------- ------------ --------------243
-0.293491 27 N pz
238
0.281770 27 N py
242
0.281919 27 N py
239
-0.277435 27 N pz
176
0.192488 20 O pz
174
0.191351 20 O px
180
0.175122 20 O pz
175
-0.171038 20 O py
178
0.168474 20 O px
Vector 104 Occ=2.000000D+00 E=-1.729594D-01
MO Center= -1.5D+00, -3.4D+00, 9.2D-01, r^2= 2.5D+00
----- ------------ ------------------- ------------ --------------9
0.387840 1 C pz
5
0.360688 1 C pz
7
-0.322895 1 C px
3
-0.294606 1 C px
293
-0.241486 52 H s
263
-0.217455 37 H s
6
-0.186787 1 C s
24
0.160640 3 C s
105
0.152771 12 C s
259
-0.152550 35 H s
Vector 105 Occ=0.000000D+00 E=-1.754294D-02
MO Center= 1.3D-01, 3.4D+00, -1.3D+00, r^2= 2.0D+00
----- ------------ ------------------- ------------ --------------79
0.617291 9 C px
75
0.469138 9 C px
160
-0.391078 18 O px
156
-0.312364 18 O px
231
-0.255754 26 N s
291
0.202316 51 H s
60
-0.183231 7 C s
90
0.172800 10 C pz
81
0.167072 9 C pz
Vector 106 Occ=0.000000D+00 E= 1.183284D-01
MO Center= -2.8D-01, 5.8D+00, 7.8D-01, r^2= 3.1D+00

----- ------------ --------------287
-0.496843 49 H s
285
0.478071 48 H s
221
0.367589 25 C pz
171
-0.337025 19 O pz
234
-0.271113 26 N pz

----- ------------ --------------225
0.490777 25 C pz
78
-0.384857 9 C s
223
-0.366206 25 C px
219
-0.272201 25 C px
169
0.239394 19 O px
Vector 107 Occ=0.000000D+00 E= 1.422136D-01

MO Center= 4.9D-01, 1.6D+00, -1.3D+00, r^2= 5.1D+00
----- ------------ ------------------- ------------ --------------159
0.947030 18 O s
71
-0.636678 8 C py
78
-0.430649 9 C s
81
0.429059 9 C pz
141
-0.400844 16 O s
60
0.390537 7 C s
265
0.388201 38 H s
291
-0.348093 51 H s
67
-0.341778 8 C py
281
-0.337790 46 H s
Vector 108 Occ=0.000000D+00 E= 1.618076D-01
MO Center= -6.5D-01, 2.7D+00, 2.7D-02, r^2= 7.3D+00
----- ------------ ------------------- ------------ --------------291
1.139050 51 H s
265
0.882229 38 H s
60
-0.861546 7 C s
281
0.847747 46 H s
87
-0.816292 10 C s
275
0.685591 43 H s
88
0.597935 10 C px
80
-0.553234 9 C py
51
-0.535363 6 C s
222
0.342805 25 C s
Vector 109 Occ=0.000000D+00 E= 1.761956D-01
MO Center= 1.2D+00, 3.9D+00, 1.3D+00, r^2= 8.0D+00
----- ------------ ------------------- ------------ --------------96
1.125765 11 C s
283
-1.005739 47 H s
231
0.960124 26 N s
289
-0.794062 50 H s
213
0.747938 24 O s
279
-0.586797 45 H s
285
-0.456501 48 H s
287
-0.411879 49 H s
61
-0.374634 7 C px
89
-0.373180 10 C py
Vector 110 Occ=0.000000D+00 E= 1.931603D-01
MO Center= 7.5D-02, 3.8D+00, -9.2D-01, r^2= 9.0D+00
----- ------------ ------------------- ------------ --------------265
1.719538 38 H s
78
-1.277391 9 C s
80
-0.894360 9 C py
96
-0.543007 11 C s
291
-0.533562 51 H s
87
0.496619 10 C s
289
0.424719 50 H s
275
-0.388086 43 H s
88
-0.369350 10 C px
279
-0.349590 45 H s
Vector 111 Occ=0.000000D+00 E= 1.996153D-01
MO Center= 1.4D+00, 1.9D-01, 8.8D-03, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------96
0.818649 11 C s
273
0.696469 42 H s
275
-0.576637 43 H s
87
0.510094 10 C s
279
0.505890 45 H s
289
-0.499845 50 H s
265
0.437648 38 H s
213
-0.425747 24 O s
78
-0.398442 9 C s
69
-0.394247 8 C s
Vector 112 Occ=0.000000D+00 E= 2.055671D-01
MO Center= 1.6D+00, -1.5D-01, 2.6D-01, r^2= 1.6D+01

----- ------------ --------------96
0.763891 11 C s
213
-0.604421 24 O s
273
0.581540 42 H s
289
-0.536030 50 H s
42
0.351034 5 C s

----- ------------ --------------69
-0.640220 8 C s
279
0.604973 45 H s
60
0.542480 7 C s
255
-0.414206 33 H s
253
0.341448 32 H s
Vector 113 Occ=0.000000D+00 E= 2.230548D-01

MO Center= -6.5D-01, 9.8D-01, 4.2D-01, r^2= 1.0D+01
----- ------------ ------------------- ------------ --------------281
1.256262 46 H s
275
-0.939142 43 H s
87
0.933825 10 C s
52
-0.799926 6 C px
277
0.792192 44 H s
42
-0.761621 5 C s
69
0.756461 8 C s
60
-0.741913 7 C s
273
-0.714900 42 H s
63
-0.685246 7 C pz
Vector 114 Occ=0.000000D+00 E= 2.250308D-01
MO Center= -8.7D-01, 3.6D+00, 5.6D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------96
1.381786 11 C s
291
-0.953236 51 H s
287
-0.924121 49 H s
275
0.894579 43 H s
285
-0.869358 48 H s
222
-0.732420 25 C s
51
-0.725179 6 C s
87
0.644763 10 C s
88
-0.582791 10 C px
283
0.545580 47 H s
Vector 115 Occ=0.000000D+00 E= 2.334684D-01
MO Center= -3.0D-01, 3.7D+00, 6.3D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------87
1.563183 10 C s
96
-0.881299 11 C s
285
0.871038 48 H s
291
-0.819454 51 H s
287
0.751670 49 H s
78
-0.632990 9 C s
289
-0.621017 50 H s
283
-0.544218 47 H s
97
0.525894 11 C px
51
-0.460407 6 C s
Vector 116 Occ=0.000000D+00 E= 2.465270D-01
MO Center= 9.2D-01, -8.7D-01, -6.2D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------123
1.127315 14 C s
132
0.935465 15 C s
253
-0.723803 32 H s
271
-0.612628 41 H s
269
-0.573227 40 H s
60
0.560783 7 C s
255
-0.522347 33 H s
133
-0.483435 15 C px
261
-0.464718 36 H s
195
0.435958 22 O s
Vector 117 Occ=0.000000D+00 E= 2.473601D-01
MO Center= 5.3D-01, 4.9D-01, -7.2D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------273
0.981528 42 H s
123
0.796548 14 C s
269
-0.750887 40 H s
51
-0.640520 6 C s
78
0.617213 9 C s
255
-0.565262 33 H s
70
-0.534768 8 C px
42
-0.527194 5 C s
265
-0.523181 38 H s
89
-0.520070 10 C py
Vector 118 Occ=0.000000D+00 E= 2.607049D-01
MO Center= 3.9D-01, -9.1D-01, 2.0D-01, r^2= 1.8D+01

----- ------------ --------------132
1.033008 15 C s
87
-0.825039 10 C s
295
0.675562 53 H s
62
0.515932 7 C py
81
0.474935 9 C pz

----- ------------ --------------271
-0.978707 41 H s
261
0.795718 36 H s
15
-0.581490 2 C s
204
-0.510907 23 O s
159
0.469691 18 O s
Vector 119 Occ=0.000000D+00 E= 2.629093D-01

MO Center= 4.1D-01, 1.4D+00, 9.5D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------281
-0.944176 46 H s
69
0.873657 8 C s
87
0.833088 10 C s
88
0.741861 10 C px
289
0.731305 50 H s
62
-0.671447 7 C py
261
0.604322 36 H s
285
-0.602598 48 H s
291
0.603939 51 H s
81
-0.590646 9 C pz
Vector 120 Occ=0.000000D+00 E= 2.692608D-01
MO Center= 1.0D+00, -1.6D+00, -9.6D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------123
1.255014 14 C s
132
-1.017925 15 C s
271
0.938626 41 H s
24
-0.716880 3 C s
253
-0.697103 32 H s
257
-0.645005 34 H s
295
0.622461 53 H s
269
0.596911 40 H s
255
-0.516919 33 H s
54
-0.500340 6 C pz
Vector 121 Occ=0.000000D+00 E= 2.787753D-01
MO Center= -8.1D-01, -4.1D-01, 9.4D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------60
0.831912 7 C s
33
-0.741858 4 C s
293
0.744608 52 H s
277
0.669361 44 H s
42
-0.658900 5 C s
281
-0.614944 46 H s
291
0.581457 51 H s
204
0.523985 23 O s
261
-0.507765 36 H s
78
-0.497755 9 C s
Vector 122 Occ=0.000000D+00 E= 2.822145D-01
MO Center= 1.2D-01, 6.4D+00, 1.5D+00, r^2= 8.9D+00
----- ------------ ------------------- ------------ --------------287
1.634876 49 H s
285
-1.343036 48 H s
99
-1.108042 11 C pz
97
0.960711 11 C px
289
-0.379916 50 H s
223
-0.348103 25 C px
225
0.346601 25 C pz
273
-0.284006 42 H s
69
0.282341 8 C s
279
0.253622 45 H s
Vector 123 Occ=0.000000D+00 E= 2.849164D-01
MO Center= 8.6D-01, 1.5D+00, 2.5D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------273
-1.095736 42 H s
69
1.050573 8 C s
279
0.894088 45 H s
231
0.794886 26 N s
90
-0.669295 10 C pz
89
-0.656850 10 C py
285
0.518650 48 H s
81
-0.468765 9 C pz
70
0.454667 8 C px
295
0.434621 53 H s
Vector 124 Occ=0.000000D+00 E= 2.909192D-01
MO Center= 3.2D-01, 1.7D+00, -9.3D-02, r^2= 2.1D+01

----- ------------ --------------289
-0.987468 50 H s
283
0.831336 47 H s
69
0.697333 8 C s
98
-0.522356 11 C py
273
-0.482969 42 H s

----- ------------ --------------271
0.950843 41 H s
96
0.759691 11 C s
135
0.530685 15 C pz
51
-0.483680 6 C s
231
-0.478876 26 N s
Vector 125 Occ=0.000000D+00 E= 2.945979D-01

MO Center= -1.8D+00, -1.3D+00, -5.8D-02, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------251
0.765037 31 H s
87
0.657029 10 C s
186
-0.633994 21 O s
249
0.612709 30 H s
123
0.600129 14 C s
106
-0.584112 12 C px
275
-0.504394 43 H s
281
0.491374 46 H s
289
0.487963 50 H s
245
-0.471241 28 H s
Vector 126 Occ=0.000000D+00 E= 3.004338D-01
MO Center= 4.7D-01, 1.1D+00, -4.8D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------283
0.911629 47 H s
289
-0.714557 50 H s
271
-0.674303 41 H s
195
-0.663386 22 O s
96
0.644603 11 C s
249
-0.596652 30 H s
231
-0.549163 26 N s
132
0.521271 15 C s
105
0.503673 12 C s
89
-0.495926 10 C py
Vector 127 Occ=0.000000D+00 E= 3.033567D-01
MO Center= -1.0D+00, -1.1D+00, -1.1D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------263
0.776969 37 H s
271
-0.763015 41 H s
275
0.712344 43 H s
52
0.576686 6 C px
249
0.577149 30 H s
269
0.560235 40 H s
135
-0.532720 15 C pz
42
-0.518519 5 C s
18
-0.501210 2 C pz
150
0.493671 17 O s
Vector 128 Occ=0.000000D+00 E= 3.105295D-01
MO Center= -1.0D+00, -8.6D-01, -4.2D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------105
1.239744 12 C s
247
-0.970880 29 H s
249
-0.890156 30 H s
51
0.647512 6 C s
123
-0.631504 14 C s
107
-0.587202 12 C py
96
-0.560175 11 C s
69
-0.557285 8 C s
78
0.530801 9 C s
88
-0.525690 10 C px
Vector 129 Occ=0.000000D+00 E= 3.161183D-01
MO Center= 2.6D-01, -5.3D-01, -3.0D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------51
1.384509 6 C s
78
1.137472 9 C s
60
-0.908942 7 C s
257
0.824588 34 H s
222
0.706972 25 C s
90
0.665259 10 C pz
253
-0.668157 32 H s
87
-0.651093 10 C s
124
-0.595580 14 C px
247
0.588694 29 H s
Vector 130 Occ=0.000000D+00 E= 3.206447D-01
MO Center= -5.2D-02, -9.6D-01, 2.3D-01, r^2= 1.8D+01

----- ------------ --------------78
1.133145 9 C s
90
0.868278 10 C pz
253
0.677899 32 H s
60
-0.598681 7 C s
132
0.569863 15 C s

----- ------------ --------------24
-0.974371 3 C s
295
0.840495 53 H s
293
-0.661317 52 H s
51
0.569726 6 C s
123
-0.546411 14 C s
Vector 131 Occ=0.000000D+00 E= 3.240688D-01

MO Center= 4.3D-01, -2.3D+00, -3.4D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------257
1.441652 34 H s
33
0.920272 4 C s
293
-0.895009 52 H s
124
-0.754019 14 C px
123
-0.727607 14 C s
105
0.659588 12 C s
263
0.491364 37 H s
60
0.467077 7 C s
247
-0.459041 29 H s
15
-0.426887 2 C s
Vector 132 Occ=0.000000D+00 E= 3.298070D-01
MO Center= 6.0D-01, -3.8D-01, -3.4D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------132
1.054054 15 C s
87
0.882209 10 C s
69
-0.838572 8 C s
61
0.746914 7 C px
257
0.746115 34 H s
124
-0.735940 14 C px
255
-0.721725 33 H s
81
-0.655670 9 C pz
269
-0.652658 40 H s
295
0.593498 53 H s
Vector 133 Occ=0.000000D+00 E= 3.404944D-01
MO Center= 1.0D-01, 4.0D-01, -3.7D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------222
1.039650 25 C s
54
0.839963 6 C pz
255
-0.808155 33 H s
231
-0.718225 26 N s
69
0.675891 8 C s
275
0.667329 43 H s
70
-0.662755 8 C px
98
0.650518 11 C py
89
0.577123 10 C py
247
-0.578834 29 H s
Vector 134 Occ=0.000000D+00 E= 3.425478D-01
MO Center= -4.3D-01, -1.5D+00, 4.0D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------263
1.138602 37 H s
15
-0.965130 2 C s
247
0.773985 29 H s
78
-0.728261 9 C s
90
-0.725613 10 C pz
295
-0.711077 53 H s
105
-0.688997 12 C s
24
0.611597 3 C s
17
-0.601541 2 C py
62
0.579162 7 C py
Vector 135 Occ=0.000000D+00 E= 3.493433D-01
MO Center= 1.6D-01, -3.2D-02, 4.3D-01, r^2= 2.5D+01
----- ------------ ------------------- ------------ --------------222
1.632629 25 C s
96
-0.878513 11 C s
98
0.811997 11 C py
105
0.657035 12 C s
253
-0.647673 32 H s
126
0.602195 14 C pz
259
0.594376 35 H s
44
-0.580944 5 C py
114
-0.567181 13 C s
223
0.567544 25 C px
Vector 136 Occ=0.000000D+00 E= 3.532666D-01
MO Center= 3.2D-01, -5.2D-01, 2.3D-01, r^2= 2.4D+01

----- ------------ --------------222
1.294386 25 C s
259
-0.791707 35 H s
277
-0.775341 44 H s
255
0.733576 33 H s
293
0.610295 52 H s

----- ------------ --------------123
-1.167256 14 C s
96
-0.784053 11 C s
98
0.732805 11 C py
132
-0.650638 15 C s
114
0.583499 13 C s
Vector 137 Occ=0.000000D+00 E= 3.566772D-01

MO Center= 1.1D+00, -1.1D+00, -2.9D-01, r^2= 2.4D+01
----- ------------ ------------------- ------------ --------------222
1.332433 25 C s
253
1.235429 32 H s
255
-0.899865 33 H s
126
-0.702576 14 C pz
96
-0.691819 11 C s
132
-0.692467 15 C s
125
0.660083 14 C py
98
0.596470 11 C py
295
-0.559305 53 H s
78
-0.504738 9 C s
Vector 138 Occ=0.000000D+00 E= 3.767139D-01
MO Center= 1.9D-03, -8.4D-01, 3.6D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------15
1.004683 2 C s
24
-0.880676 3 C s
263
-0.872497 37 H s
295
0.829067 53 H s
72
-0.802189 8 C pz
134
-0.709155 15 C py
269
-0.703899 40 H s
43
0.668146 5 C px
222
0.636050 25 C s
277
0.586912 44 H s
Vector 139 Occ=0.000000D+00 E= 3.814452D-01
MO Center= -5.7D-01, -2.0D+00, -5.2D-02, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------132
1.106612 15 C s
249
1.088947 30 H s
277
0.893495 44 H s
263
-0.826191 37 H s
123
-0.802112 14 C s
114
0.770302 13 C s
259
-0.760301 35 H s
105
-0.710470 12 C s
72
0.699017 8 C pz
33
0.640054 4 C s
Vector 140 Occ=0.000000D+00 E= 3.865565D-01
MO Center= 2.0D-01, 1.5D+00, -3.2D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------222
1.531856 25 C s
132
1.414361 15 C s
53
-1.274584 6 C py
71
1.252419 8 C py
60
1.014768 7 C s
87
-0.905065 10 C s
51
-0.899517 6 C s
135
0.844933 15 C pz
168
-0.846153 19 O s
72
0.775687 8 C pz
Vector 141 Occ=0.000000D+00 E= 3.923240D-01
MO Center= 2.0D-01, -2.8D-01, -1.2D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------69
1.449286 8 C s
90
1.077630 10 C pz
240
0.988297 27 N s
132
-0.946812 15 C s
81
0.909500 9 C pz
27
0.774320 3 C pz
51
-0.687405 6 C s
295
-0.623224 53 H s
96
0.605939 11 C s
134
-0.603678 15 C py
Vector 142 Occ=0.000000D+00 E= 3.937583D-01
MO Center= 2.2D-01, 6.4D-01, 1.8D-01, r^2= 1.6D+01

----- ------------ --------------69
1.128465 8 C s
240
-0.993608 27 N s
132
-0.888593 15 C s
24
0.812666 3 C s
114
0.658103 13 C s

----- ------------ --------------61
1.120782 7 C px
89
-0.924996 10 C py
168
-0.847646 19 O s
223
-0.745844 25 C px
225
-0.641544 25 C pz
Vector 143 Occ=0.000000D+00 E= 4.061266D-01

MO Center= -1.5D+00, -3.4D+00, 3.0D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------245
1.647312 28 H s
6
-1.401224 1 C s
8
0.766055 1 C py
247
-0.737055 29 H s
114
0.657971 13 C s
123
-0.659563 14 C s
24
0.551182 3 C s
251
0.469127 31 H s
126
-0.458581 14 C pz
116
-0.455387 13 C py
Vector 144 Occ=0.000000D+00 E= 4.149169D-01
MO Center= -8.6D-01, -1.8D+00, -3.3D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------15
1.164323 2 C s
249
-0.959957 30 H s
25
0.857965 3 C px
134
0.739302 15 C py
105
0.722923 12 C s
90
-0.677376 10 C pz
114
0.643476 13 C s
269
0.643848 40 H s
36
0.602872 4 C pz
247
0.583211 29 H s
Vector 145 Occ=0.000000D+00 E= 4.179357D-01
MO Center= -3.2D-01, -5.9D-01, -8.0D-02, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------62
1.112155 7 C py
90
-1.090388 10 C pz
51
1.011795 6 C s
54
0.819614 6 C pz
240
0.685568 27 N s
61
0.661842 7 C px
132
-0.658815 15 C s
247
-0.652295 29 H s
63
0.640751 7 C pz
53
0.632980 6 C py
Vector 146 Occ=0.000000D+00 E= 4.310468D-01
MO Center= 1.9D-01, -1.7D+00, -5.9D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------114
1.542225 13 C s
43
0.737634 5 C px
133
-0.727725 15 C px
259
0.654184 35 H s
240
-0.649868 27 N s
267
0.636533 39 H s
273
-0.610704 42 H s
126
-0.607536 14 C pz
125
-0.600592 14 C py
105
-0.582721 12 C s
Vector 147 Occ=0.000000D+00 E= 4.322397D-01
MO Center= -5.0D-02, 1.3D+00, -5.6D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------60
1.823079 7 C s
89
1.425477 10 C py
87
-1.100136 10 C s
80
-1.091782 9 C py
159
-1.026116 18 O s
63
-0.928539 7 C pz
78
0.878541 9 C s
62
0.857367 7 C py
224
0.707191 25 C py
133
-0.700473 15 C px
Vector 148 Occ=0.000000D+00 E= 4.443810D-01
MO Center= -9.8D-01, -1.0D+00, -2.4D-01, r^2= 1.7D+01

----- ------------ --------------114
1.252564 13 C s
105
0.990283 12 C s
293
0.852245 52 H s
78
-0.824509 9 C s
107
0.691347 12 C py

----- ------------ --------------60
-1.132297 7 C s
24
-0.931154 3 C s
89
-0.832442 10 C py
80
0.743357 9 C py
42
0.673351 5 C s
Vector 149 Occ=0.000000D+00 E= 4.525543D-01

MO Center= -9.2D-01, -1.3D+00, 1.5D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------51
1.729031 6 C s
24
-1.345954 3 C s
245
-0.959452 28 H s
52
0.939125 6 C px
62
0.913220 7 C py
90
-0.903985 10 C pz
60
-0.871344 7 C s
42
0.840200 5 C s
44
-0.840891 5 C py
78
-0.811502 9 C s
Vector 150 Occ=0.000000D+00 E= 4.574883D-01
MO Center= 6.8D-01, -1.5D+00, -4.5D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------114
1.272972 13 C s
123
-1.103883 14 C s
54
0.890457 6 C pz
25
-0.877640 3 C px
259
0.881765 35 H s
125
-0.869536 14 C py
117
-0.816301 13 C pz
116
-0.800482 13 C py
42
-0.783912 5 C s
243
0.756741 27 N pz
Vector 151 Occ=0.000000D+00 E= 4.722941D-01
MO Center= -3.0D-01, -2.3D+00, 1.3D+00, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------26
-1.147659 3 C py
18
1.080451 2 C pz
44
-0.962583 5 C py
245
0.855846 28 H s
42
0.819611 5 C s
7
0.781494 1 C px
261
-0.718714 36 H s
17
-0.676936 2 C py
24
-0.651454 3 C s
8
0.604925 1 C py
Vector 152 Occ=0.000000D+00 E= 4.853643D-01
MO Center= -3.1D-01, 3.2D+00, 4.4D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------87
2.678756 10 C s
168
-1.583898 19 O s
223
-1.484004 25 C px
231
-1.462232 26 N s
225
-1.268248 25 C pz
96
1.176034 11 C s
222
1.043423 25 C s
81
-1.006262 9 C pz
232
1.008953 26 N px
62
-0.905425 7 C py
Vector 153 Occ=0.000000D+00 E= 4.968515D-01
MO Center= -1.5D+00, -2.1D+00, 2.1D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------51
1.288529 6 C s
108
-1.285482 12 C pz
33
1.174935 4 C s
36
-1.168028 4 C pz
16
-1.036358 2 C px
105
-0.978845 12 C s
34
-0.961464 4 C px
106
-0.896311 12 C px
15
-0.868281 2 C s
52
0.851215 6 C px
Vector 154 Occ=0.000000D+00 E= 5.217166D-01
MO Center= -9.1D-02, -8.9D-01, 4.9D-01, r^2= 1.1D+01

----- ------------ --------------51
-1.832000 6 C s
26
-1.402593 3 C py
24
-1.196483 3 C s
52
-1.025792 6 C px
25
0.891274 3 C px

----- ------------ --------------42
1.742496 5 C s
43
1.280521 5 C px
69
1.101940 8 C s
72
0.923134 8 C pz
17
0.659922 2 C py

-----------------------------------------------------------write
read
awrite
aread
wait
-------------------calls:
6036
14
0
84490
84490
data(b): 3.16e+09 7.34e+06 0.00e+00 4.43e+10
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 = 0.05544165 y =
0.07891263 z = -0.04150250

-----------------17845.124369600548
-436.678942974506
279.179694517912
-436.678942974506
6301.727488005224
3.545608093607
279.179694517912
3.545608093607
19162.478961334738

-------------------------------------Atom
----------1 C
6
2 C
6
3 C
6
4 C
6
5 C
6
6 C
6
7 C
6
8 C
6
9 C
6
10 C
6
11 C
6
12 C
6
13 C
6
14 C
6
15 C
6
16 O
8
17 O
8
18 O
8
19 O
8
20 O
8
21 O
8
22 O
8
23 O
8
24 O
8
Charge
-----6.44
5.80
6.02
5.93
5.45
5.92
5.84
5.89
5.50
6.09
6.53
5.92
5.25
6.53
5.97
8.76
8.77
8.60
8.62
8.71
8.79
8.78
8.77
8.79
Shell Charges
------------------------------------------------------2.00 0.61 2.08 0.59 1.16
2.00 0.65 1.94 0.61 0.60
2.00 0.64 2.03 0.67 0.68
2.00 0.67 1.90 0.64 0.72
2.00 0.68 1.92 0.47 0.38
2.00 0.65 2.02 0.63 0.62
2.00 0.65 2.00 0.63 0.56
2.00 0.68 1.91 0.66 0.63
2.00 0.77 1.86 0.40 0.46
2.00 0.64 2.06 0.67 0.72
2.00 0.65 2.12 0.73 1.02
2.00 0.67 2.01 0.59 0.65
2.00 0.74 1.92 0.25 0.35
2.00 0.65 2.12 0.73 1.04
2.00 0.67 2.03 0.63 0.65
2.00 0.87 2.88 1.09 1.92
2.00 0.87 2.86 1.09 1.95
2.00 0.90 2.88 1.05 1.78
2.00 0.90 2.85 1.08 1.80
2.00 0.89 2.85 1.09 1.87
2.00 0.88 2.90 1.03 1.98
2.00 0.88 2.91 1.04 1.96
2.00 0.88 2.90 1.04 1.95
2.00 0.88 2.91 1.04 1.96
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
6
7
7
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5.25
7.89
7.82
0.87
0.82
0.83
0.61
0.81
0.80
0.80
0.59
0.62
0.90
0.68
0.52
0.76
0.79
0.71
0.76
0.87
0.53
0.76
0.55
0.77
0.77
0.82
0.69
0.90
0.82
2.00
2.00
2.00
0.53
0.55
0.55
0.51
0.53
0.53
0.53
0.48
0.52
0.55
0.53
0.47
0.54
0.54
0.53
0.53
0.56
0.47
0.54
0.49
0.52
0.52
0.54
0.52
0.55
0.54
0.75 1.92 0.24 0.34

0.74 2.55 0.93 1.68
0.74 2.55 0.90 1.63
0.34
0.27
0.28
0.10
0.28
0.28
0.27
0.11
0.10
0.35
0.15
0.05
0.22
0.24
0.18
0.23
0.31
0.06
0.22
0.06
0.25
0.24
0.28
0.18
0.35
0.28

-----------------------------------------------L
0
x y z
- - 0 0 0
total
----0.000000
open
---0.000000
nuclear
------208.000000
1
1
1
1 0 0
0 1 0
0 0 1
1.780245
7.019116
0.300528
0.000000
0.000000
0.000000
10.634297
12.156776
-6.284683
2
2
2
2
2
2
2
1
1
0
0
0
-148.151921
-2.604225
1.973391
-115.387660
11.149066
-120.352414
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
2073.916272
253.553016
-154.896229
8336.185799
64.398845
1390.851000
0
1
0
2
1
0
0
0
1
0
1
2
6036 records with
0 large values
Line search:
new step= 1.33
-------Step 9
--------
Geometry "geometry" -> "geometry"

No.
---1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
Tag
Charge
X
Y
Z
---------------- ---------- -------------- -------------- -------------C
6.0000
-1.70188664
-3.70906098
1.02157893
C
6.0000
-0.62293923
-3.40564094
2.00014679
C
6.0000
0.38804297
-2.43828520
1.30177689
C
6.0000
-2.40075228
-2.59548196
0.40450450
C
6.0000
-0.41201122
-1.23827092
0.83436949
C
6.0000
-0.01005236
0.94709836
-0.22320286
C
6.0000
0.19610214
2.10016676
0.75264072
C
6.0000
0.84633808
1.16862216
-1.45576076
C
6.0000
0.09272325
3.53120061
-1.33689043
C
6.0000
-0.22076472
3.43408632
0.13091194
C
6.0000
0.40299882
6.84542053
1.66366951
C
6.0000
-3.23152349
-2.97280552
-0.80063531
C
6.0000
2.14162053
-3.03102275
-0.36892537
C
6.0000
2.49308034
-4.07246260
-1.39855624
C
6.0000
0.77778938
0.13167147
-2.55638318
O
8.0000
0.51615669
-0.23758525
0.32283137
O
8.0000
-1.34505676
-1.54101549
-0.14182086
O
8.0000
0.44348483
2.56510499
-2.04524694
O
8.0000
-1.22281891
5.97683532
0.13128139
O
8.0000
2.91072816
-2.08160620
-0.13914009
O
8.0000
-4.15347787
-1.93932002
-1.20238271
O
8.0000
1.97176888
-0.62458493
-2.53140580
O
8.0000
0.03809095
-4.63832715
2.36032092
O
8.0000
1.57728575
2.21809489
1.07680597
C
6.0000
-0.21972122
5.77730344
0.82045700
N
7.0000
0.37842619
4.55185706
0.81780653
N
7.0000
0.95655736
-3.19307402
0.20919662
H
1.0000
-2.16151585
-4.67547349
1.04724363
H
1.0000
-3.82170866
-3.84808259
-0.58168991
H
1.0000
-2.56501994
-3.18385333
-1.62303211
H
1.0000
-3.86203052
-1.07424985
-0.96695559
H
1.0000
2.49974124
-5.05954666
-0.95362279
H
1.0000
1.76290862
-4.07186911
-2.19958844
H
1.0000
3.46671655
-3.85049660
-1.80430859
H
1.0000
0.30824246
-3.89568306
-0.11051525
H
1.0000
0.92145143
-4.52485069
2.65091751
H
1.0000
-0.91095998
-2.92978435
2.95340206
H
1.0000
-0.03799333
4.47386207
-1.83709138
H
1.0000
2.21437075
-0.98425483
-1.67672663
H
1.0000
-0.09170760
-0.49881337
-2.44256201
H
1.0000
0.76369407
0.62575991
-3.51442423
H
1.0000
1.87614363
1.35078096
-1.19580976
H
1.0000
-1.05605414
0.82147275
-0.47550992
H
1.0000
-0.91227096
-0.77151657
1.68697596
H
1.0000
2.01268406
1.38324279
1.25123664
H
1.0000
-0.38246256
1.94235364
1.65305248
H
1.0000
1.21302464
4.35900465
1.32981730
H
1.0000
0.67297488
7.68343692
1.03512872
H
1.0000
-0.32934495
7.20146916
2.37610023
H
1.0000
1.27752607
6.50370653
2.19680000
H
1.0000
-1.30406060
3.53966948
0.17683667
H
1.0000
-2.97852874
-1.89213931
1.03450030
H
1.0000
1.16380882
-2.07324635
1.96514627
Atomic Mass
----------C
O
N
H
12.000000
15.994910
14.003070
1.007825
2817.5741347698

---------------------------X
Y
Z
---------------- ---------------- ---------------11.5047917499
12.2423668647
-6.5148324235
NWChem SCF Module
-----------------
ao basis
functions
atoms
closed shells
open shells
charge
wavefunction
input vectors
output vectors
use symmetry
symmetry adapt
=
=
=
=
=
=
=
=
=
=
=
"ao basis"
295
53
104
0
0.00
RHF
./NoName.movecs
./NoName.movecs
F
F

-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C
6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
H
6-31G
2
2 2s
11689.1s
11689.3s
----------------------------------------------
Quadratically convergent ROHF

:
1.000E-04
30
1.000E-07
---------------------------------------------Integral file
= ./NoName.aoints.0
= 65536
=
0
=
16
64

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1402.8296940157 1.16D-01 7.78D-03 3412.8
2
-1402.8312796279 7.60D-03 1.06D-03 3425.0
3
-1402.8312893478 3.09D-05 4.67D-06 3452.1
Final RHF results
-----------------Total SCF
One-electron
Two-electron
Nuclear repulsion
energy
energy
energy
energy
= -1402.831289347844
= -7528.025452730583
= 3307.620028612951
= 2817.574134769789
Time for solution =

Final eigenvalues
----------------1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
1
-20.7677
-20.6314
-20.6075
-20.5971
-20.5575
-20.5298
-20.5131
-20.5045
-20.5028
-15.6694
-15.5533
-11.5051
-11.4378
-11.3949
-11.3883
-11.3795
-11.3634
-11.3447
-11.3432
-11.3165
-11.2891
113.7s
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
-11.2516
-11.2491
-11.2469
-11.2360
-11.2111
-11.0798
-1.6046
-1.4696
-1.4585
-1.4308
-1.3778
-1.3669
-1.3353
-1.3255
-1.3188
-1.3148
-1.2153
-1.1673
-1.1591
-1.0727
-1.0422
-1.0233
-1.0098
-0.9852
-0.9667
-0.9419
-0.8972
-0.8842
-0.8580
-0.8478
-0.8373
-0.8084
-0.7967
-0.7823
-0.7729
-0.7696
-0.7429
-0.7317
-0.7283
-0.7190
-0.7016
-0.6946
-0.6828
-0.6748
-0.6645
-0.6500
-0.6456
-0.6441
-0.6368
-0.6328
-0.6316
-0.6242
-0.6144
-0.6097
-0.6011
-0.5913
-0.5883
-0.5776
-0.5695
-0.5631
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
-0.5525
-0.5502
-0.5437
-0.5382
-0.5342
-0.5248
-0.5098
-0.5089
-0.4927
-0.4899
-0.4745
-0.4689
-0.4666
-0.4652
-0.4584
-0.4354
-0.4197
-0.4134
-0.3986
-0.3968
-0.3881
-0.3567
-0.1735
-0.0176
0.1181
0.1427
0.1620
0.1757
0.1932
0.1999
0.2053
0.2233
0.2254
-------------------------------------
Vector
Bfn.
----168
218
Vector
Bfn.
----213
141
Vector
Bfn.
----141
137
Vector
29 Occ=2.000000D+00 E=-1.469584D+00
MO Center= -5.1D-01, 5.2D+00, 4.5D-01, r^2= 2.9D+00
------------ ------------------- ------------ --------------0.379688 19 O s
164
0.347258 19 O s
0.244262 25 C s
163
-0.161126 19 O s
30 Occ=2.000000D+00 E=-1.458498D+00
MO Center= 6.7D-01, 1.7D+00, 6.3D-01, r^2= 4.9D+00
------------ ------------------- ------------ --------------0.344620 24 O s
209
0.304694 24 O s
0.280222 16 O s
137
0.233323 16 O s
31 Occ=2.000000D+00 E=-1.430790D+00
MO Center= 5.9D-01, 6.1D-01, 5.5D-01, r^2= 3.5D+00
------------ ------------------- ------------ --------------0.368897 16 O s
213
-0.312391 24 O s
0.302329 16 O s
209
-0.278144 24 O s
32 Occ=2.000000D+00 E=-1.377839D+00
MO Center= 1.8D+00, -7.3D-01, -2.1D+00, r^2= 1.8D+00

----- ------------ --------------195
0.457544 22 O s
190
-0.188605 22 O s
Vector
Bfn.
----177
110
172
Vector
Bfn.
----150
186
141
Vector
Bfn.
----231
168
83
Vector
Bfn.
----186
182
Vector
Bfn.
----204
186
150
Vector
Bfn.
----240
177
235
Vector
Bfn.
----83
56
213

----- ------------ --------------191
0.405203 22 O s
33 Occ=2.000000D+00 E=-1.366885D+00
MO Center= 2.3D+00, -2.2D+00, -4.1D-01, r^2= 2.1D+00
------------ ------------------- ------------ --------------0.397381 20 O s
173
0.353024 20 O s
0.245996 13 C s
195
-0.171840 22 O s
-0.164509 20 O s
34 Occ=2.000000D+00 E=-1.335276D+00
MO Center= -1.6D+00, -1.6D+00, -8.9D-02, r^2= 4.1D+00
------------ ------------------- ------------ --------------0.398460 17 O s
146
0.331041 17 O s
0.217836 21 O s
182
0.199509 21 O s
-0.186987 16 O s
145
-0.156504 17 O s
35 Occ=2.000000D+00 E=-1.325528D+00
MO Center= 7.3D-02, 4.5D+00, 5.8D-01, r^2= 2.2D+00
------------ ------------------- ------------ --------------0.418067 26 N s
227
0.330678 26 N s
-0.217288 19 O s
164
-0.196363 19 O s
0.179819 10 C s
226
-0.163691 26 N s
36 Occ=2.000000D+00 E=-1.318843D+00
MO Center= -1.9D+00, -3.0D+00, 5.6D-01, r^2= 9.2D+00
------------ ------------------- ------------ --------------0.344075 21 O s
204
-0.333856 23 O s
0.307912 21 O s
200
-0.296661 23 O s
37 Occ=2.000000D+00 E=-1.314848D+00
MO Center= -1.4D+00, -3.0D+00, 8.2D-01, r^2= 8.3D+00
------------ ------------------- ------------ --------------0.348195 23 O s
200
0.310183 23 O s
0.282008 21 O s
182
0.249150 21 O s
-0.227569 17 O s
146
-0.188576 17 O s
38 Occ=2.000000D+00 E=-1.215312D+00
MO Center= 1.2D+00, -3.0D+00, 2.5D-01, r^2= 2.0D+00
------------ ------------------- ------------ --------------0.422614 27 N s
236
0.349583 27 N s
-0.212034 20 O s
173
-0.187256 20 O s
-0.171608 27 N s
111
-0.168815 13 C px
39 Occ=2.000000D+00 E=-1.167318D+00
MO Center= 1.6D-01, 2.7D+00, 1.5D-01, r^2= 4.8D+00
------------ ------------------- ------------ --------------0.194939 10 C s
87
0.190624 10 C s
0.174762 7 C s
231
-0.168440 26 N s
-0.161130 24 O s
60
0.159188 7 C s
Vector
Bfn.
----65
69
Vector
Bfn.
----96
91
40 Occ=2.000000D+00 E=-1.159114D+00
MO Center= 4.5D-01, 2.1D+00, -1.1D+00, r^2= 5.0D+00
------------ ------------------- ------------ --------------0.251342 8 C s
74
-0.221778 9 C s
0.215672 8 C s
157
-0.186522 18 O py
41 Occ=2.000000D+00 E=-1.072711D+00
MO Center= 3.0D-01, 5.4D+00, 1.0D+00, r^2= 7.5D+00
------------ ------------------- ------------ --------------0.311437 11 C s
92
0.306273 11 C s
-0.161083 11 C s
Vector
42 Occ=2.000000D+00 E=-1.042177D+00
MO Center= 5.8D-01, -1.9D+00, 5.0D-01, r^2= 9.6D+00
----- ------------ ------------------- ------------ --------------20
0.214835 3 C s
24
0.210648 3 C s
Vector
Bfn.
----60
74
128
Vector
Bfn.
----29
101
Vector
Bfn.
----123
51
Vector
Bfn.
----123
51
Vector
Bfn.
----132
60
77
Vector
43 Occ=2.000000D+00 E=-1.023303D+00
MO Center= 3.0D-01, 1.8D+00, -4.6D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.226681 7 C s
132
-0.172224 15 C s
-0.160645 9 C s
56
0.158433 7 C s
-0.158642 15 C s
87
-0.151899 10 C s
44 Occ=2.000000D+00 E=-1.009766D+00
MO Center= -1.7D+00, -1.7D+00, 1.7D-01, r^2= 8.7D+00
------------ ------------------- ------------ --------------0.241877 4 C s
33
0.214445 4 C s
0.167912 12 C s
2
0.155716 1 C s
45 Occ=2.000000D+00 E=-9.852173D-01
MO Center= 7.7D-01, -1.1D+00, -5.9D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.237660 14 C s
119
0.227757 14 C s
-0.184003 6 C s
46 Occ=2.000000D+00 E=-9.666769D-01
MO Center= 5.9D-01, -1.3D+00, -2.8D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.225274 14 C s
119
0.210954 14 C s
0.168896 6 C s
47 Occ=2.000000D+00 E=-9.418857D-01
MO Center= 6.8D-01, 1.2D+00, -1.5D+00, r^2= 5.4D+00
------------ ------------------- ------------ --------------0.285062 15 C s
128
0.258643 15 C s
0.186303 7 C s
157
0.176207 18 O py
-0.160772 9 C pz
48 Occ=2.000000D+00 E=-8.972024D-01
MO Center= -1.1D+00, -1.2D+00, 5.6D-01, r^2= 1.4D+01
----- ------------ --------------15

0.211401 2 C s
101
-0.193155 12 C s
42
-0.151355 5 C s
Vector
Bfn.
----228
282
218
Vector
Bfn.
----51
60
76
Vector
Bfn.
----158
162
Vector
Bfn.
----42
150
Vector
Bfn.
----33
15
101
184
Vector
Bfn.
----157
161
69
Vector
Bfn.
----237
50
Vector
----- ------------ --------------105

-0.207630 12 C s
11
0.158958 2 C s
49 Occ=2.000000D+00 E=-8.842348D-01
MO Center= 1.1D-01, 3.3D+00, 4.0D-01, r^2= 9.0D+00
------------ ------------------- ------------ --------------0.236235 26 N px
229
-0.197047 26 N py
0.164656 47 H s
84
0.158515 10 C px
-0.157477 25 C s
168
0.152609 19 O s
50 Occ=2.000000D+00 E=-8.579993D-01
MO Center= 3.3D-01, 1.8D+00, -4.9D-01, r^2= 7.6D+00
------------ ------------------- ------------ --------------0.229175 6 C s
69
-0.211160 8 C s
-0.196063 7 C s
66
-0.164862 8 C px
-0.155924 9 C py
210
0.154306 24 O px
51 Occ=2.000000D+00 E=-8.477588D-01
MO Center= 1.2D-01, 1.7D+00, -6.7D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.287688 18 O pz
76
-0.252641 9 C py
0.158014 18 O pz
52 Occ=2.000000D+00 E=-8.373299D-01
MO Center= 4.1D-02, -2.4D-01, 7.0D-03, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.192702 5 C s
76
0.187082 9 C py
-0.157443 17 O s
38
0.154813 5 C s
53 Occ=2.000000D+00 E=-8.084128D-01
MO Center= -1.8D+00, -2.6D+00, 4.2D-01, r^2= 7.4D+00
------------ ------------------- ------------ --------------0.250339 4 C s
105
-0.214607 12 C s
-0.204072 2 C s
29
0.178491 4 C s
-0.174846 12 C s
11
-0.170381 2 C s
0.169589 21 O py
54 Occ=2.000000D+00 E=-7.966764D-01
MO Center= 3.5D-01, 2.2D+00, -6.5D-01, r^2= 7.6D+00
------------ ------------------- ------------ --------------0.282224 18 O py
77
-0.213713 9 C pz
0.196222 18 O py
86
0.192926 10 C pz
0.184502 8 C s
228
-0.167801 26 N px
55 Occ=2.000000D+00 E=-7.822690D-01
MO Center= 5.6D-01, -7.8D-02, -2.9D-02, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.167752 27 N px
211
-0.153945 24 O py
0.150330 6 C pz
56 Occ=2.000000D+00 E=-7.729150D-01
MO Center= 7.3D-01, -4.6D-02, 2.8D-01, r^2= 1.1D+01

----- ------------ ------------------- ------------ --------------237
0.197617 27 N px
211
0.171192 24 O py
210
-0.155730 24 O px
Vector
Bfn.
----230
84
Vector
Bfn.
----220
156
167
96
Vector
Bfn.
----59
212
Vector
Bfn.
----156
238
57 Occ=2.000000D+00 E=-7.696059D-01
MO Center= 3.1D-01, 2.3D+00, 3.3D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.196942 26 N pz
228
0.170688 26 N px
-0.158505 10 C px
58 Occ=2.000000D+00 E=-7.429238D-01
MO Center= 1.6D-02, 4.6D+00, 2.9D-01, r^2= 8.7D+00
------------ ------------------- ------------ --------------0.213277 25 C py
222
0.192038 25 C s
0.186454 18 O px
168
-0.176068 19 O s
0.162253 19 O pz
218
0.161100 25 C s
-0.157683 11 C s
59 Occ=2.000000D+00 E=-7.317070D-01
MO Center= -2.3D-02, 8.8D-01, -2.5D-04, r^2= 9.0D+00
------------ ------------------- ------------ --------------0.229252 7 C pz
158
0.210763 18 O pz
0.169048 24 O pz
60 Occ=2.000000D+00 E=-7.283378D-01
MO Center= -2.1D-01, -9.2D-01, 3.5D-01, r^2= 9.2D+00
------------ ------------------- ------------ ---------------0.164071 18 O px
41
0.159485 5 C pz
-0.156394 27 N py
Vector
61 Occ=2.000000D+00 E=-7.190107D-01
MO Center= 7.3D-02, 2.1D+00, 1.2D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------211
0.174467 24 O py
Vector
Bfn.
----139
59
Vector
Bfn.
----156
194
Vector
62 Occ=2.000000D+00 E=-7.015582D-01
MO Center= 3.4D-01, -4.4D-02, -2.7D-01, r^2= 9.9D+00
------------ ------------------- ------------ ---------------0.177687 16 O py
49
0.171317 6 C py
-0.159708 7 C pz
129
-0.160148 15 C px
63 Occ=2.000000D+00 E=-6.945896D-01
MO Center= 3.0D-01, 1.4D+00, -7.6D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.247040 18 O px
160
0.183322 18 O px
0.156397 22 O pz
64 Occ=2.000000D+00 E=-6.827767D-01
MO Center= 3.7D-01, 3.2D+00, -4.4D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ ---------------
156
158
0.181859 18 O px
0.157305 18 O pz
221
0.161842 25 C pz
Vector
65 Occ=2.000000D+00 E=-6.747724D-01
MO Center= 6.3D-01, 8.0D-01, 1.3D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------194
0.141633 22 O pz
Vector
66 Occ=2.000000D+00 E=-6.645223D-01
MO Center= 7.0D-01, -1.6D-01, -3.3D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------130
-0.152646 15 C py
Vector
Bfn.
----184
84
67 Occ=2.000000D+00 E=-6.500106D-01
MO Center= -5.6D-02, 4.2D-01, 9.0D-02, r^2= 1.9D+01
------------ ------------------- ------------ --------------0.141074 21 O py
95
-0.138423 11 C pz
-0.127734 10 C px
Vector
68 Occ=2.000000D+00 E=-6.455923D-01
MO Center= -3.5D-01, 1.8D+00, 2.9D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------165
0.202750 19 O px
221
-0.156450 25 C pz
Vector
Bfn.
----175
177
69 Occ=2.000000D+00 E=-6.440726D-01
MO Center= 9.2D-02, -1.1D+00, -1.4D-01, r^2= 1.6D+01
------------ ------------------- ------------ ---------------0.186429 20 O py
111
0.171580 13 C px
-0.171470 20 O s
Vector
70 Occ=2.000000D+00 E=-6.368409D-01
MO Center= -6.6D-02, 8.3D-01, 5.4D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------201
0.156154 23 O px
84
0.154138 10 C px
Vector
71 Occ=2.000000D+00 E=-6.328232D-01
MO Center= -3.8D-01, 8.1D-01, -3.6D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------184
0.168559 21 O py
158
-0.151743 18 O pz
Vector
72 Occ=2.000000D+00 E=-6.315861D-01
MO Center= -3.5D-02, -1.2D+00, 3.4D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------201
0.183830 23 O px
Vector
Bfn.
----184
131
73 Occ=2.000000D+00 E=-6.241537D-01
MO Center= -9.4D-01, -6.2D-01, -1.0D+00, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.255664 21 O py
192
0.178074 22 O px
-0.169022 15 C pz
188
0.154589 21 O py
Vector
Bfn.
----93
288
74 Occ=2.000000D+00 E=-6.144046D-01
MO Center= 2.6D-01, 5.0D+00, 1.2D+00, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.259019 11 C px
94
-0.226302 11 C py
0.214909 50 H s
289
0.170782 50 H s
Vector
75 Occ=2.000000D+00 E=-6.096872D-01
MO Center= 7.1D-01, -5.5D-01, 6.2D-03, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------112
0.155967 13 C py
Vector
76 Occ=2.000000D+00 E=-6.010913D-01
MO Center= 6.6D-01, -1.8D-01, -2.0D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------211
0.187687 24 O py
66
0.163324 8 C px
Vector
Bfn.
----158
162
Vector
Bfn.
----122
252
Vector
Bfn.
----211
215
Vector
Bfn.
----167
158
Vector
Bfn.
----14
120
Vector
77 Occ=2.000000D+00 E=-5.913268D-01
MO Center= 3.8D-01, 7.9D-01, -6.0D-01, r^2= 1.6D+01
------------ ------------------- ------------ ---------------0.181365 18 O pz
68
0.172280 8 C pz
-0.159054 18 O pz
131
-0.157034 15 C pz
78 Occ=2.000000D+00 E=-5.882740D-01
MO Center= 1.3D+00, -1.8D+00, -5.5D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.197949 14 C pz
121
-0.166128 14 C py
0.150455 32 H s
79 Occ=2.000000D+00 E=-5.775881D-01
MO Center= -1.6D-01, -3.8D-02, 1.4D-01, r^2= 1.7D+01
------------ ------------------- ------------ --------------0.199934 24 O py
140
0.170972 16 O pz
0.159684 24 O py
80 Occ=2.000000D+00 E=-5.694834D-01
MO Center= 1.7D-01, 3.1D+00, 4.6D-01, r^2= 2.0D+01
------------ ------------------- ------------ ---------------0.174860 19 O pz
95
0.160338 11 C pz
0.159304 18 O pz
165
0.150788 19 O px
81 Occ=2.000000D+00 E=-5.630777D-01
MO Center= 6.2D-02, -2.2D+00, 5.6D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.197847 2 C pz
203
0.178176 23 O pz
0.150001 14 C px
82 Occ=2.000000D+00 E=-5.525394D-01
MO Center= -3.2D-01, -5.9D-01, -1.2D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------211
0.180794 24 O py
58
-0.158436 7 C py
Vector
Bfn.
----103
185
187
Vector
Bfn.
----138
148
Vector
Bfn.
----212
174
Vector
Bfn.
----212
120
Vector
Bfn.
----120
238
194
Vector
Bfn.
----194
138
Vector
Bfn.
----202
142
Vector
Bfn.
----194
198
Vector
83 Occ=2.000000D+00 E=-5.502113D-01
MO Center= -2.0D+00, -2.4D+00, -1.3D-01, r^2= 8.3D+00
------------ ------------------- ------------ --------------0.223410 12 C py
183
0.204312 21 O px
0.196821 21 O pz
149
-0.158834 17 O pz
0.154660 21 O px
84 Occ=2.000000D+00 E=-5.437423D-01
MO Center= -1.0D-01, -1.6D+00, -1.7D-01, r^2= 9.3D+00
------------ ------------------- ------------ --------------0.293311 16 O px
142
0.241891 16 O px
0.157383 17 O py
85 Occ=2.000000D+00 E=-5.381568D-01
MO Center= 1.1D+00, -5.0D-01, 2.5D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.317848 24 O pz
216
0.264750 24 O pz
0.179736 20 O px
175
0.152388 20 O py
86 Occ=2.000000D+00 E=-5.341578D-01
MO Center= 1.1D+00, -1.1D+00, -9.8D-02, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.298377 24 O pz
216
0.246373 24 O pz
-0.183900 14 C px
256
-0.155127 34 H s
87 Occ=2.000000D+00 E=-5.248302D-01
MO Center= 8.0D-01, -2.3D+00, -2.3D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.180068 14 C px
23
0.177505 3 C pz
-0.170256 27 N py
174
-0.161202 20 O px
0.154985 22 O pz
88 Occ=2.000000D+00 E=-5.098046D-01
MO Center= 6.1D-01, -1.1D+00, -1.1D+00, r^2= 8.4D+00
------------ ------------------- ------------ --------------0.233986 22 O pz
198
0.184827 22 O pz
-0.181065 16 O px
140
-0.151559 16 O pz
89 Occ=2.000000D+00 E=-5.089067D-01
MO Center= -5.9D-01, -2.4D+00, 3.9D-01, r^2= 9.6D+00
------------ ------------------- ------------ --------------0.197682 23 O py
138
0.170893 16 O px
0.150542 16 O px
90 Occ=2.000000D+00 E=-4.926832D-01
MO Center= 1.1D+00, -2.5D+00, -3.8D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.199582 22 O pz
202
-0.170024 23 O py
0.157007 22 O pz
239
0.153930 27 N pz
91 Occ=2.000000D+00 E=-4.899061D-01
MO Center= -7.5D-01, 5.7D+00, 3.7D-01, r^2= 4.4D+00

----- ------------ --------------166
0.537264 19 O py
231
0.326326 26 N s
96
-0.181151 11 C s
167
0.167094 19 O pz
Vector
Bfn.
----140
144
Vector
Bfn.
----234
167
228
232
169

----- ------------ --------------170
0.400630 19 O py
233
0.190016 26 N py
222
-0.171734 25 C s
224
0.163044 25 C py
92 Occ=2.000000D+00 E=-4.744997D-01
MO Center= -2.7D-01, -1.4D+00, -1.2D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.194042 16 O pz
192
-0.173150 22 O px
0.163266 16 O pz
185
0.159235 21 O pz
93 Occ=2.000000D+00 E=-4.689343D-01
MO Center= -1.0D-01, 3.4D+00, 2.2D-01, r^2= 9.4D+00
------------ ------------------- ------------ --------------0.318367 26 N pz
230
0.308218 26 N pz
-0.236464 19 O pz
171
-0.191570 19 O pz
-0.192170 26 N px
165
0.190299 19 O px
-0.188815 26 N px
140
0.173738 16 O pz
0.154339 19 O px
Vector
94 Occ=2.000000D+00 E=-4.666351D-01
MO Center= -2.3D-02, -5.5D-01, 9.9D-02, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------202
0.175517 23 O py
140
0.167841 16 O pz
Vector
Bfn.
----193
192
196
Vector
Bfn.
----202
148
193
152
206
Vector
Bfn.
----183
153
32
102
Vector
95 Occ=2.000000D+00 E=-4.652156D-01
MO Center= 7.0D-01, -3.6D-01, -1.3D+00, r^2= 9.2D+00
------------ ------------------- ------------ --------------0.378038 22 O py
197
0.315087 22 O py
0.212929 22 O px
140
0.168868 16 O pz
0.167897 22 O px
96 Occ=2.000000D+00 E=-4.584347D-01
MO Center= -1.2D+00, -2.2D+00, -1.9D-01, r^2= 9.2D+00
------------ ------------------- ------------ ---------------0.200489 23 O py
185
-0.196658 21 O pz
0.195368 17 O py
149
-0.191335 17 O pz
-0.188620 22 O py
33
0.183986 4 C s
0.170185 17 O py
153
-0.162465 17 O pz
-0.160885 23 O py
197
-0.158587 22 O py
97 Occ=2.000000D+00 E=-4.353546D-01
MO Center= -2.0D+00, -2.4D+00, 1.1D-01, r^2= 6.4D+00
------------ ------------------- ------------ ---------------0.273074 21 O px
149
0.268296 17 O pz
0.230535 17 O pz
187
-0.227847 21 O px
-0.206520 4 C pz
4
-0.195979 1 C py
0.180179 12 C px
202
-0.158918 23 O py
98 Occ=2.000000D+00 E=-4.196767D-01
MO Center= -1.4D+00, -2.8D+00, 6.5D-01, r^2= 7.2D+00
----- ------------ --------------24

0.250761 3 C s
147
-0.195747 17 O px
12
0.183113 2 C px
21
-0.178019 3 C px
25
-0.162245 3 C px
Vector
Bfn.
----203
207
176
183
----- ------------ --------------183

0.222184 21 O px
187
0.191393 21 O px
203
0.180856 23 O pz
151
-0.163842 17 O px
201
-0.159012 23 O px
99 Occ=2.000000D+00 E=-4.134360D-01
MO Center= -8.6D-01, -3.0D+00, 7.4D-01, r^2= 8.1D+00
------------ ------------------- ------------ --------------0.298598 23 O pz
148
0.258407 17 O py
0.243139 23 O pz
152
0.218524 17 O py
0.190571 20 O pz
24
0.182869 3 C s
-0.172168 21 O px
185
0.160378 21 O pz
Vector 100 Occ=2.000000D+00 E=-3.985729D-01

MO Center= 1.1D+00, -2.4D+00, 1.4D-02, r^2= 6.6D+00
----- ------------ ------------------- ------------ --------------174
0.298434 20 O px
176
-0.246775 20 O pz
240
0.239394 27 N s
175
-0.232907 20 O py
178
0.228966 20 O px
148
0.202348 17 O py
180
-0.181046 20 O pz
123
-0.174154 14 C s
179
-0.172308 20 O py
152
0.168452 17 O py
Vector 101 Occ=2.000000D+00 E=-3.968182D-01
MO Center= -1.6D+00, -2.7D+00, -7.5D-02, r^2= 9.1D+00
----- ------------ ------------------- ------------ --------------185
0.331146 21 O pz
189
0.284926 21 O pz
104
-0.216370 12 C pz
176
-0.190459 20 O pz
12
0.171699 2 C px
32
0.168455 4 C pz
249
0.150871 30 H s
Vector 102 Occ=2.000000D+00 E=-3.880964D-01
MO Center= -3.0D-01, -3.2D+00, 9.9D-01, r^2= 7.4D+00
----- ------------ ------------------- ------------ --------------203
0.355629 23 O pz
207
0.296728 23 O pz
176
-0.225683 20 O pz
14
-0.187003 2 C pz
180
-0.180784 20 O pz
185
-0.176476 21 O pz
189
-0.152303 21 O pz
Vector 103 Occ=2.000000D+00 E=-3.566631D-01
MO Center= 1.1D+00, -2.6D+00, 3.2D-01, r^2= 3.8D+00
----- ------------ ------------------- ------------ --------------243
-0.290919 27 N pz
238
0.282707 27 N py
242
0.282364 27 N py
239
-0.274978 27 N pz
174
0.193406 20 O px
176
0.189949 20 O pz
180
0.173044 20 O pz
175
-0.171586 20 O py
178
0.170675 20 O px
Vector 104 Occ=2.000000D+00 E=-1.734741D-01
MO Center= -1.5D+00, -3.4D+00, 9.2D-01, r^2= 2.5D+00
----- ------------ ------------------- ------------ --------------9
0.390425 1 C pz
5
0.363372 1 C pz
7
-0.319282 1 C px
3
-0.291314 1 C px
293
6
259
-0.241019 52 H s
-0.187084 1 C s
-0.153076 35 H s
263
24
105
-0.216801 37 H s
0.161160 3 C s
0.151723 12 C s
Vector 105 Occ=0.000000D+00 E=-1.755625D-02

MO Center= 1.4D-01, 3.4D+00, -1.3D+00, r^2= 2.0D+00
----- ------------ ------------------- ------------ --------------79
0.613872 9 C px
75
0.467017 9 C px
160
-0.388984 18 O px
156
-0.311067 18 O px
231
-0.255835 26 N s
291
0.202429 51 H s
60
-0.182797 7 C s
81
0.174443 9 C pz
90
0.172980 10 C pz
Vector 106 Occ=0.000000D+00 E= 1.180607D-01
MO Center= -3.0D-01, 5.8D+00, 7.6D-01, r^2= 3.1D+00
----- ------------ ------------------- ------------ --------------287
-0.496288 49 H s
225
0.484710 25 C pz
285
0.477098 48 H s
78
-0.383959 9 C s
223
-0.372836 25 C px
221
0.363745 25 C pz
171
-0.333415 19 O pz
219
-0.277143 25 C px
234
-0.269373 26 N pz
169
0.243346 19 O px
Vector 107 Occ=0.000000D+00 E= 1.427064D-01
MO Center= 5.2D-01, 1.6D+00, -1.3D+00, r^2= 5.2D+00
----- ------------ ------------------- ------------ --------------159
0.947370 18 O s
71
-0.635709 8 C py
78
-0.430119 9 C s
81
0.427857 9 C pz
141
-0.403031 16 O s
60
0.396987 7 C s
265
0.386053 38 H s
291
-0.353580 51 H s
281
-0.345669 46 H s
67
-0.340985 8 C py
Vector 108 Occ=0.000000D+00 E= 1.620123D-01
MO Center= -6.3D-01, 2.7D+00, 2.7D-02, r^2= 7.4D+00
----- ------------ ------------------- ------------ --------------291
1.139790 51 H s
265
0.880676 38 H s
60
-0.856154 7 C s
281
0.849822 46 H s
87
-0.813054 10 C s
275
0.669795 43 H s
88
0.600875 10 C px
80
-0.550910 9 C py
51
-0.523151 6 C s
222
0.343350 25 C s
Vector 109 Occ=0.000000D+00 E= 1.756562D-01
MO Center= 1.2D+00, 3.9D+00, 1.3D+00, r^2= 8.0D+00
----- ------------ ------------------- ------------ --------------96
1.101011 11 C s
283
-1.003369 47 H s
231
0.958887 26 N s
289
-0.783172 50 H s
213
0.757895 24 O s
279
-0.599640 45 H s
285
-0.446158 48 H s
287
-0.401091 49 H s
61
-0.374935 7 C px
89
-0.376792 10 C py
Vector 110 Occ=0.000000D+00 E= 1.932266D-01
MO Center= 1.3D-01, 3.8D+00, -8.6D-01, r^2= 9.1D+00
----- ------------ ------------------- ------------ --------------265
1.704121 38 H s
78
-1.268542 9 C s
80
-0.879782 9 C py
96
-0.581736 11 C s
291
289
88
-0.527147 51 H s
0.455321 50 H s
-0.359228 10 C px
87
279
275
0.482980 10 C s
-0.377726 45 H s
-0.353060 43 H s
Vector 111 Occ=0.000000D+00 E= 1.998660D-01

MO Center= 1.3D+00, 5.0D-01, 2.4D-02, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------96
0.845914 11 C s
273
0.716475 42 H s
275
-0.595532 43 H s
87
0.546992 10 C s
279
0.525390 45 H s
289
-0.514607 50 H s
265
0.490127 38 H s
78
-0.444407 9 C s
213
-0.445314 24 O s
69
-0.414171 8 C s
Vector 112 Occ=0.000000D+00 E= 2.053303D-01
MO Center= 1.6D+00, -4.1D-01, 1.9D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------96
0.723471 11 C s
69
-0.623292 8 C s
213
-0.570412 24 O s
279
0.571295 45 H s
273
0.548787 42 H s
60
0.540977 7 C s
289
-0.510787 50 H s
255
-0.438494 33 H s
42
0.360847 5 C s
253
0.347730 32 H s
Vector 113 Occ=0.000000D+00 E= 2.233053D-01
MO Center= -5.1D-01, 1.3D+00, 6.0D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------281
1.262223 46 H s
87
1.054987 10 C s
277
0.834855 44 H s
42
-0.783443 5 C s
275
-0.765478 43 H s
69
0.749053 8 C s
96
0.740869 11 C s
291
-0.733663 51 H s
60
-0.725279 7 C s
273
-0.714990 42 H s
Vector 114 Occ=0.000000D+00 E= 2.254022D-01
MO Center= -9.3D-01, 3.4D+00, 4.4D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------96
1.306635 11 C s
275
1.024586 43 H s
287
-0.902721 49 H s
285
-0.852990 48 H s
291
-0.798656 51 H s
51
-0.755069 6 C s
222
-0.711940 25 C s
251
0.584179 31 H s
52
0.575312 6 C px
283
0.566171 47 H s
Vector 115 Occ=0.000000D+00 E= 2.337108D-01
MO Center= -4.3D-01, 3.5D+00, 5.7D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------87
1.574249 10 C s
96
-0.860798 11 C s
285
0.852505 48 H s
291
-0.853218 51 H s
287
0.726768 49 H s
78
-0.619609 9 C s
289
-0.596049 50 H s
283
-0.516433 47 H s
275
0.506284 43 H s
97
0.500492 11 C px
Vector 116 Occ=0.000000D+00 E= 2.472068D-01
MO Center= 5.1D-01, 1.6D+00, -1.7D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------273
0.969015 42 H s
60
-0.755942 7 C s
78
0.753602 9 C s
271
0.674907 41 H s
132
96
277
-0.665068 15 C s
-0.653060 11 C s
0.627186 44 H s
265
89
231
-0.665574 38 H s
-0.643314 10 C py
0.561424 26 N s
Vector 117 Occ=0.000000D+00 E= 2.476456D-01

MO Center= 9.3D-01, -2.0D+00, -1.2D+00, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------123
1.338207 14 C s
269
-0.972263 40 H s
255
-0.776073 33 H s
132
0.759604 15 C s
253
-0.743124 32 H s
133
-0.664395 15 C px
51
-0.484296 6 C s
273
0.459489 42 H s
240
0.456203 27 N s
195
0.443353 22 O s
Vector 118 Occ=0.000000D+00 E= 2.609010D-01
MO Center= 4.0D-01, -9.1D-01, 2.9D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------132
0.982644 15 C s
271
-0.942686 41 H s
87
-0.834307 10 C s
261
0.799821 36 H s
295
0.698248 53 H s
15
-0.595401 2 C s
62
0.527146 7 C py
204
-0.510081 23 O s
81
0.484208 9 C pz
159
0.472307 18 O s
Vector 119 Occ=0.000000D+00 E= 2.633613D-01
MO Center= 4.2D-01, 1.3D+00, 9.8D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------281
0.943751 46 H s
69
-0.848604 8 C s
87
-0.831416 10 C s
88
-0.732837 10 C px
289
-0.729859 50 H s
62
0.675487 7 C py
261
-0.610165 36 H s
285
0.599362 48 H s
291
-0.592781 51 H s
81
0.586348 9 C pz
Vector 120 Occ=0.000000D+00 E= 2.701385D-01
MO Center= 1.0D+00, -1.6D+00, -9.8D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------123
1.274247 14 C s
132
-0.997720 15 C s
271
0.913762 41 H s
24
-0.714904 3 C s
253
-0.708752 32 H s
257
-0.653149 34 H s
269
0.600853 40 H s
295
0.600796 53 H s
255
-0.520708 33 H s
259
-0.521416 35 H s
Vector 121 Occ=0.000000D+00 E= 2.791977D-01
MO Center= -8.2D-01, -4.5D-01, 9.4D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------60
-0.837832 7 C s
33
0.765240 4 C s
293
-0.767334 52 H s
277
-0.679424 44 H s
42
0.670434 5 C s
281
0.604770 46 H s
291
-0.572365 51 H s
204
-0.525304 23 O s
261
0.511072 36 H s
78
0.497032 9 C s
Vector 122 Occ=0.000000D+00 E= 2.822750D-01
MO Center= 7.6D-02, 6.5D+00, 1.5D+00, r^2= 8.4D+00
----- ------------ ------------------- ------------ --------------287
1.641120 49 H s
285
-1.347346 48 H s
99
-1.092340 11 C pz
97
0.990953 11 C px
289
225
273
-0.408804 50 H s
0.339778 25 C pz
-0.265071 42 H s
223
69
51
-0.358547 25 C px
0.269790 8 C s
-0.238009 6 C s
Vector 123 Occ=0.000000D+00 E= 2.850764D-01

MO Center= 9.2D-01, 1.5D+00, 3.0D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------273
-1.115237 42 H s
69
1.085696 8 C s
279
0.926356 45 H s
231
0.821209 26 N s
90
-0.681189 10 C pz
89
-0.628864 10 C py
285
0.465154 48 H s
70
0.455337 8 C px
81
-0.445232 9 C pz
295
0.427008 53 H s
Vector 124 Occ=0.000000D+00 E= 2.910049D-01
MO Center= 1.2D-01, 1.6D+00, -8.0D-02, r^2= 2.2D+01
----- ------------ ------------------- ------------ --------------289
-0.954590 50 H s
271
0.933786 41 H s
283
0.827137 47 H s
96
0.732535 11 C s
69
0.704012 8 C s
98
-0.508115 11 C py
135
0.499026 15 C pz
231
-0.491420 26 N s
273
-0.470340 42 H s
269
-0.451249 40 H s
Vector 125 Occ=0.000000D+00 E= 2.946020D-01
MO Center= -1.5D+00, -8.5D-01, 6.5D-02, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------251
0.748078 31 H s
87
0.658720 10 C s
289
0.629791 50 H s
123
0.625992 14 C s
186
-0.625565 21 O s
249
0.582538 30 H s
106
-0.564669 12 C px
281
0.541840 46 H s
96
-0.525817 11 C s
275
-0.492361 43 H s
Vector 126 Occ=0.000000D+00 E= 3.014808D-01
MO Center= 2.8D-01, 8.4D-01, -6.4D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------283
0.847201 47 H s
271
-0.705498 41 H s
195
-0.678983 22 O s
289
-0.644966 50 H s
249
-0.618563 30 H s
96
0.586343 11 C s
51
0.566187 6 C s
132
0.524877 15 C s
89
-0.514100 10 C py
135
-0.509791 15 C pz
Vector 127 Occ=0.000000D+00 E= 3.030162D-01
MO Center= -9.1D-01, -9.5D-01, -1.3D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------271
-0.830804 41 H s
263
0.764941 37 H s
275
0.709080 43 H s
52
0.592759 6 C px
135
-0.563142 15 C pz
269
0.547813 40 H s
42
-0.512175 5 C s
18
-0.500073 2 C pz
277
0.494603 44 H s
150
0.486414 17 O s
Vector 128 Occ=0.000000D+00 E= 3.109208D-01
MO Center= -1.1D+00, -1.0D+00, -4.5D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------105
1.283191 12 C s
247
-0.979448 29 H s
249
-0.947382 30 H s
123
-0.639279 14 C s
51
96
78
0.631525 6 C s
-0.529804 11 C s
0.502468 9 C s
107
88
69
-0.602901 12 C py
-0.517055 10 C px
-0.492056 8 C s
Vector 129 Occ=0.000000D+00 E= 3.162850D-01

MO Center= 6.9D-02, -3.2D-01, -2.7D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------51
1.398807 6 C s
78
1.191583 9 C s
60
-0.943132 7 C s
222
0.748468 25 C s
257
0.737659 34 H s
90
0.711016 10 C pz
87
-0.657842 10 C s
105
-0.644131 12 C s
247
0.637603 29 H s
253
-0.637199 32 H s
Vector 130 Occ=0.000000D+00 E= 3.205553D-01
MO Center= 7.4D-02, -1.1D+00, 2.4D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------78
-1.093350 9 C s
24
1.014272 3 C s
295
-0.864130 53 H s
90
-0.822527 10 C pz
253
-0.711811 32 H s
293
0.661199 52 H s
132
-0.628681 15 C s
60
0.552264 7 C s
123
0.539446 14 C s
51
-0.511343 6 C s
Vector 131 Occ=0.000000D+00 E= 3.246460D-01
MO Center= 5.0D-01, -2.4D+00, -3.5D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------257
1.473188 34 H s
33
0.923294 4 C s
293
-0.916993 52 H s
124
-0.787660 14 C px
123
-0.675344 14 C s
105
0.605209 12 C s
263
0.519226 37 H s
15
-0.436400 2 C s
60
0.430768 7 C s
247
-0.416040 29 H s
Vector 132 Occ=0.000000D+00 E= 3.298770D-01
MO Center= 6.1D-01, -3.8D-01, -3.6D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------132
1.011690 15 C s
87
0.878404 10 C s
69
-0.833719 8 C s
257
0.758272 34 H s
61
0.754315 7 C px
124
-0.753418 14 C px
255
-0.744165 33 H s
81
-0.664253 9 C pz
269
-0.613629 40 H s
295
0.553415 53 H s
Vector 133 Occ=0.000000D+00 E= 3.412791D-01
MO Center= -1.3D-01, -5.1D-01, -1.5D-01, r^2= 2.2D+01
----- ------------ ------------------- ------------ --------------222
1.090036 25 C s
255
-0.942930 33 H s
247
-0.832367 29 H s
231
-0.691805 26 N s
105
0.652246 12 C s
54
0.638451 6 C pz
132
-0.627820 15 C s
69
0.620069 8 C s
295
0.603680 53 H s
263
-0.591866 37 H s
Vector 134 Occ=0.000000D+00 E= 3.433410D-01
MO Center= -2.2D-01, -2.3D-01, 3.0D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------263
1.003874 37 H s
15
-0.862818 2 C s
78
-0.838905 9 C s
62
0.719016 7 C py
90
54
275
-0.660713 10 C pz
0.622093 6 C pz
0.589576 43 H s
53
89
24
0.639632 6 C py
0.594883 10 C py
0.583701 3 C s
Vector 135 Occ=0.000000D+00 E= 3.496802D-01

MO Center= 1.3D-01, -2.5D-01, 4.1D-01, r^2= 2.4D+01
----- ------------ ------------------- ------------ --------------222
1.570216 25 C s
96
-0.823092 11 C s
98
0.761837 11 C py
105
0.669959 12 C s
253
-0.626717 32 H s
259
0.622441 35 H s
114
-0.603533 13 C s
44
-0.597099 5 C py
126
0.590319 14 C pz
123
0.577033 14 C s
Vector 136 Occ=0.000000D+00 E= 3.534474D-01
MO Center= 4.2D-01, -7.9D-01, 1.5D-01, r^2= 2.3D+01
----- ------------ ------------------- ------------ --------------222
-1.211337 25 C s
123
1.146674 14 C s
255
-0.825428 33 H s
277
0.794093 44 H s
259
0.765055 35 H s
96
0.741758 11 C s
98
-0.693543 11 C py
295
-0.596932 53 H s
293
-0.591092 52 H s
132
0.577789 15 C s
Vector 137 Occ=0.000000D+00 E= 3.578191D-01
MO Center= 1.1D+00, -8.6D-01, -3.1D-01, r^2= 2.4D+01
----- ------------ ------------------- ------------ --------------222
1.445730 25 C s
253
1.216333 32 H s
255
-0.846255 33 H s
132
-0.745348 15 C s
96
-0.708226 11 C s
126
-0.682783 14 C pz
125
0.621653 14 C py
98
0.614807 11 C py
54
-0.549314 6 C pz
99
0.504048 11 C pz
Vector 138 Occ=0.000000D+00 E= 3.769178D-01
MO Center= -1.8D-03, -8.1D-01, 4.1D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------15
1.033888 2 C s
263
-0.899478 37 H s
24
-0.857314 3 C s
295
0.816102 53 H s
72
-0.757230 8 C pz
269
-0.702227 40 H s
134
-0.689216 15 C py
43
0.673532 5 C px
222
0.651036 25 C s
277
0.626206 44 H s
Vector 139 Occ=0.000000D+00 E= 3.816532D-01
MO Center= -5.9D-01, -2.2D+00, -7.5D-02, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------249
1.111874 30 H s
132
1.048677 15 C s
277
0.869899 44 H s
123
-0.826986 14 C s
114
0.802636 13 C s
263
-0.789023 37 H s
259
-0.771321 35 H s
72
0.692601 8 C pz
105
-0.679148 12 C s
33
0.638057 4 C s
Vector 140 Occ=0.000000D+00 E= 3.873339D-01
MO Center= 2.7D-01, 1.5D+00, -4.1D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------132
1.559881 15 C s
222
1.504874 25 C s
71
1.304955 8 C py
53
-1.295468 6 C py
60
135
72
1.028523 7 C s
0.893644 15 C pz
0.829564 8 C pz
51
87
168
-0.910121 6 C s
-0.882126 10 C s
-0.821786 19 O s
Vector 141 Occ=0.000000D+00 E= 3.929854D-01

MO Center= 1.6D-01, -8.3D-01, 5.2D-02, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------69
1.207875 8 C s
240
1.125820 27 N s
90
1.046981 10 C pz
27
0.834543 3 C pz
81
0.801951 9 C pz
51
-0.733154 6 C s
132
-0.717359 15 C s
295
-0.615092 53 H s
257
0.591198 34 H s
134
-0.537647 15 C py
Vector 142 Occ=0.000000D+00 E= 3.940681D-01
MO Center= 2.0D-01, 1.3D+00, 1.7D-02, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------69
1.376936 8 C s
61
1.139403 7 C px
132
-1.048153 15 C s
89
-0.946819 10 C py
168
-0.934321 19 O s
223
-0.837731 25 C px
240
-0.804561 27 N s
81
0.758213 9 C pz
24
0.754101 3 C s
225
-0.740206 25 C pz
Vector 143 Occ=0.000000D+00 E= 4.058866D-01
MO Center= -1.5D+00, -3.5D+00, 3.5D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------245
1.650392 28 H s
6
-1.411024 1 C s
8
0.762245 1 C py
247
-0.738584 29 H s
114
0.669225 13 C s
123
-0.654831 14 C s
24
0.532617 3 C s
25
0.476790 3 C px
251
0.474099 31 H s
126
-0.460668 14 C pz
Vector 144 Occ=0.000000D+00 E= 4.153119D-01
MO Center= -1.1D+00, -2.2D+00, -2.5D-01, r^2= 9.9D+00
----- ------------ ------------------- ------------ --------------15
1.195430 2 C s
249
-1.061932 30 H s
25
0.896229 3 C px
247
0.731015 29 H s
114
0.725157 13 C s
105
0.692683 12 C s
134
0.655137 15 C py
36
0.635279 4 C pz
107
0.623551 12 C py
269
0.593484 40 H s
Vector 145 Occ=0.000000D+00 E= 4.185806D-01
MO Center= -2.7D-02, -1.2D-01, -9.9D-02, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------62
1.226397 7 C py
90
-1.209787 10 C pz
51
1.059812 6 C s
54
0.949309 6 C pz
63
0.714697 7 C pz
240
0.713226 27 N s
61
0.693188 7 C px
132
-0.686298 15 C s
53
0.662381 6 C py
231
0.654260 26 N s
Vector 146 Occ=0.000000D+00 E= 4.322418D-01
MO Center= -7.3D-01, -3.3D-01, -2.6D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------60
1.151725 7 C s
87
-0.963644 10 C s
89
0.959422 10 C py
62
0.895840 7 C py
159
80
72
-0.799866 18 O s
-0.693796 9 C py
-0.658575 8 C pz
63
52
53
-0.698629
0.672456
-0.646174
7 C pz
6 C px
6 C py
Vector 147 Occ=0.000000D+00 E= 4.335581D-01

MO Center= 8.5D-01, -7.5D-02, -9.1D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------114
1.488418 13 C s
60
1.436939 7 C s
89
1.073216 10 C py
133
-0.978954 15 C px
80
-0.872336 9 C py
78
0.827406 9 C s
132
-0.724346 15 C s
267
0.701614 39 H s
273
-0.689833 42 H s
159
-0.665530 18 O s
Vector 148 Occ=0.000000D+00 E= 4.446687D-01
MO Center= -8.4D-01, -1.2D+00, -2.5D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------114
1.380356 13 C s
60
-1.094633 7 C s
105
0.972536 12 C s
24
-0.956740 3 C s
293
0.836604 52 H s
78
-0.798228 9 C s
89
-0.800712 10 C py
80
0.717246 9 C py
42
0.694473 5 C s
107
0.670163 12 C py
Vector 149 Occ=0.000000D+00 E= 4.527389D-01
MO Center= -9.6D-01, -1.3D+00, 1.6D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------51
1.746341 6 C s
24
-1.316583 3 C s
245
-0.969468 28 H s
52
0.934968 6 C px
60
-0.883740 7 C s
62
0.880305 7 C py
90
-0.880984 10 C pz
42
0.860617 5 C s
44
-0.860928 5 C py
78
-0.816482 9 C s
Vector 150 Occ=0.000000D+00 E= 4.589713D-01
MO Center= 7.6D-01, -1.5D+00, -5.1D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------114
1.219063 13 C s
123
-1.123696 14 C s
54
0.902206 6 C pz
259
0.880918 35 H s
125
-0.865654 14 C py
25
-0.856134 3 C px
116
-0.847158 13 C py
117
-0.832072 13 C pz
42
-0.784530 5 C s
133
0.770279 15 C px
Vector 151 Occ=0.000000D+00 E= 4.727066D-01
MO Center= -2.6D-01, -2.3D+00, 1.3D+00, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------26
-1.150198 3 C py
18
1.071692 2 C pz
44
-0.970408 5 C py
245
0.851133 28 H s
42
0.809138 5 C s
7
0.777425 1 C px
261
-0.721542 36 H s
17
-0.688917 2 C py
24
-0.616239 3 C s
8
0.602671 1 C py
Vector 152 Occ=0.000000D+00 E= 4.853283D-01
MO Center= -3.0D-01, 3.3D+00, 4.3D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------87
2.687190 10 C s
168
-1.570914 19 O s
231
-1.473028 26 N s
223
-1.448678 25 C px
225
222
232
-1.285637 25 C pz
1.041078 25 C s
1.000462 26 N px
96
81
62
1.179465 11 C s
-1.009467 9 C pz
-0.906679 7 C py
Vector 153 Occ=0.000000D+00 E= 4.971619D-01

MO Center= -1.5D+00, -2.2D+00, 2.2D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------108
-1.291526 12 C pz
51
1.282180 6 C s
33
1.190645 4 C s
36
-1.176653 4 C pz
16
-1.038856 2 C px
105
-0.997407 12 C s
34
-0.984256 4 C px
106
-0.925738 12 C px
15
-0.852420 2 C s
52
0.844275 6 C px
Vector 154 Occ=0.000000D+00 E= 5.223702D-01
MO Center= -6.1D-02, -9.1D-01, 4.7D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------51
-1.851931 6 C s
42
1.730733 5 C s
26
-1.411702 3 C py
43
1.293355 5 C px
24
-1.184950 3 C s
69
1.109508 8 C s
52
-1.038499 6 C px
72
0.928004 8 C pz
25
0.859602 3 C px
70
-0.665338 8 C px
-----------------------------------------------------------write
read
awrite
aread
wait
-------------------calls:
6029
10
0
60280
60280
data(b): 3.16e+09 5.24e+06 0.00e+00 3.16e+10
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 = 0.06022708 y =
0.07935739 z = -0.04281908

-----------------17849.946555876002
-409.205044732191
319.889434976441
-409.205044732191
6296.257732576646
11.284445846287
319.889434976441
11.284445846287
19198.909402208148

-------------------------------------Atom
----------1 C
6
2 C
6
3 C
6
4 C
6
5 C
6
6 C
6
7 C
6
8 C
6
Charge
-----6.44
5.80
6.02
5.93
5.45
5.91
5.84
5.89
Shell Charges
------------------------------------------------------2.00 0.61 2.08 0.59 1.16
2.00 0.65 1.94 0.61 0.60
2.00 0.64 2.03 0.67 0.68
2.00 0.67 1.90 0.64 0.72
2.00 0.68 1.92 0.47 0.38
2.00 0.65 2.02 0.62 0.62
2.00 0.65 2.00 0.63 0.56
2.00 0.68 1.91 0.66 0.63
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
C
C
C
C
C
C
C
O
O
O
O
O
O
O
O
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
6
6
6
6
6
6
6
8
8
8
8
8
8
8
8
8
6
7
7
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5.50
6.09
6.53
5.92
5.25
6.53
5.97
8.76
8.77
8.60
8.62
8.71
8.79
8.79
8.77
8.79
5.25
7.89
7.82
0.87
0.82
0.83
0.61
0.81
0.81
0.80
0.59
0.62
0.90
0.68
0.52
0.77
0.79
0.71
0.76
0.87
0.53
0.76
0.55
0.77
0.77
0.82
0.69
0.90
0.82
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
2.00
0.53
0.55
0.55
0.52
0.53
0.53
0.53
0.48
0.52
0.55
0.53
0.47
0.54
0.54
0.53
0.53
0.56
0.47
0.54
0.49
0.52
0.52
0.54
0.52
0.55
0.54
0.77
0.64
0.65
0.67
0.74
0.65
0.67
0.87
0.87
0.90
0.90
0.89
0.88
0.88
0.88
0.88
0.75
0.74
0.74
0.34
0.27
0.28
0.09
0.28
0.28
0.27
0.11
0.10
0.35
0.15
0.05
0.23
0.24
0.18
0.23
0.31
0.06
0.22
0.06
0.25
0.24
0.28
0.18
0.35
0.28
1.86
2.06
2.12
2.01
1.92
2.12
2.03
2.88
2.86
2.88
2.84
2.86
2.90
2.91
2.90
2.91
1.92
2.55
2.55
0.40
0.67
0.73
0.59
0.25
0.73
0.63
1.09
1.08
1.05
1.08
1.09
1.03
1.04
1.04
1.04
0.25
0.93
0.90
0.46
0.72
1.02
0.65
0.34
1.04
0.65
1.91
1.95
1.78
1.80
1.87
1.98
1.96
1.95
1.96
0.34
1.69
1.63

-----------------------------------------------L
0
x y z
- - 0 0 0
total
----0.000000
open
---0.000000
nuclear
------208.000000
1
1
1
1 0 0
0 1 0
0 0 1
1.763675
6.998924
0.338793
0.000000
0.000000
0.000000
11.504792
12.242367
-6.514832
2
2
2
2 0 0
1 1 0
1 0 1
-148.437057
-2.324197
2.289344
0.000000
0.000000
0.000000
2080.052678
238.917332
-176.618524
2
2
2
0 2 0
0 1 1
0 0 2
-115.271434
11.309309
-120.093306
0.000000
0.000000
0.000000
8349.319841
60.719541
1381.462914
6029 records with
0 large values

-----------------------
wavefunction
RHF

atom
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
O
O
O
O
O
O
O
O
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
x
-3.216099
-1.177184
0.733295
-4.536764
-0.778588
-0.018996
0.370579
1.599347
0.175222
-0.417185
0.761557
-6.106694
4.047076
4.711239
1.469809
0.975395
-2.541789
0.838065
-2.310793
5.500479
-7.848935
3.726103
0.071981
2.980638
-0.415213
0.715122
1.807631
-4.084673
-7.221982
-4.847185
-7.298179
4.723826
3.331414
6.551144
0.582494
1.741291
-1.721465
-0.071797
4.184554
-0.173302
coordinates
y
z
-7.009109 1.930504
-6.435728 3.779729
-4.607691 2.460002
-4.904750 0.764403
-2.339993 1.576730
1.789756 -0.421792
3.968740 1.422285
2.208376 -2.750989
6.673002 -2.526357
6.489482 0.247388
12.935969 3.143880
-5.617788 -1.512981
-5.727802 -0.697168
-7.695838 -2.642888
0.248823 -4.830864
-0.448971 0.610063
-2.912097 -0.268003
4.847346 -3.864956
11.294581 0.248086
-3.933665 -0.262937
-3.664783 -2.272174
-1.180294 -4.783663
-8.765167 4.460360
4.191592 2.034868
10.917520 1.550439
8.601763 1.545430
-6.034035 0.395324
-8.835364 1.979004
-7.271822 -1.099235
-6.016610 -3.067086
-2.030038 -1.827281
-9.561157 -1.802086
-7.694717 -4.156619
-7.276383 -3.409649
-7.361774 -0.208844
-8.550728 5.009508
-5.536490 5.581121
8.454373 -3.471599
-1.859972 -3.168554
-0.942621 -4.615773
x
-0.004391
0.002479
-0.001093
0.001200
0.003223
0.001764
0.001334
-0.002484
0.001198
0.000635
-0.000591
-0.002653
0.005182
-0.001144
0.000269
-0.000656
0.002082
-0.000094
-0.004298
-0.003159
0.005603
-0.003488
0.015949
-0.003046
0.002648
-0.001141
0.001405
0.000436
0.000522
-0.000019
-0.005869
-0.000167
-0.000478
-0.000083
-0.000998
-0.014759
0.001008
0.000141
-0.001609
0.000475
gradient
y
0.001665
0.000743
-0.000824
0.000993
-0.000881
-0.001255
0.001819
-0.000987
0.002406
-0.002114
-0.000047
-0.004714
0.006773
0.000497
0.001780
-0.000974
-0.004945
-0.001559
0.003897
-0.007581
0.008711
-0.001779
0.002048
-0.003321
-0.001549
0.000440
-0.000618
0.000322
-0.001130
0.001561
-0.006428
0.000150
-0.000175
0.000556
-0.001799
-0.003463
-0.002227
-0.000027
0.004427
-0.001000
z
0.005349
-0.004914
0.002942
-0.006736
-0.001677
0.004817
-0.004261
-0.001285
0.001692
0.000833
-0.000753
0.002217
0.005384
0.000732
0.003034
-0.002184
0.003813
-0.005641
-0.001365
-0.002844
0.000673
0.002242
0.006987
0.002959
0.002505
-0.001398
-0.001473
-0.000533
-0.000089
-0.000892
-0.001227
0.000071
0.000038
0.000540
-0.002987
-0.007021
0.001970
0.000305
-0.001592
-0.000091
41
42
43
44
45
46
47
48
49
50
51
52
53
H
H
H
H
H
H
H
H
H
H
H
H
H
1.443173
3.545397
-1.995653
-1.723942
3.803421
-0.722749
2.292284
1.271738
-0.622372
2.414174
-2.464317
-5.628603
2.199280
1.182515 -6.641299
2.552606 -2.259753
1.552358 -0.898583
-1.457955 3.187922
2.613950 2.364494
3.670516 3.123816
8.237324 2.512990
14.519590 1.956110
13.608803 4.490178
12.290223 4.151350
6.689005 0.334173
-3.575625 1.954922
-3.917868 3.713588
0.002784 0.000617 -0.000131

0.001544 0.000653 0.000693
-0.000775 -0.000581 0.001769
-0.001641 0.002391 -0.001005
0.003477 0.000381 -0.001998
-0.000396 0.000805 0.000217
0.002319 -0.000118 0.001248
-0.000011 0.000167 0.000152
0.000057 0.000281 -0.000011
-0.000157 -0.000208 -0.000193
-0.000066 0.000633 -0.000560
-0.000797 0.001290 -0.000187
-0.001671 0.004296 -0.000133
---------------------------------------| Time | 1-e(secs) | 2-e(secs) |

---------------------------------------| CPU |
0.37 |
81.43 |
---------------------------------------| WALL |
0.37 |
81.34 |
---------------------------------------Step
Energy
Delta E Gmax
Grms
Xrms
Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- -------@
9 -1402.83128935 -2.4D-03 0.01651 0.00158 0.15635 0.47192 12148.8
Z-matrix (autoz)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
Type
Name
I
J
K
L
M
Value
Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ---------Stretch
1
2
1.48788
0.00074
Stretch
1
4
1.45233
0.00032
Stretch
1
28
1.07045 -0.00049
Stretch
2
3
1.56384 -0.00071
Stretch
2
23
1.44437
0.00174
Stretch
2
37
1.10367
0.00048
Stretch
3
5
1.51611
0.00030
Stretch
3
27
1.44452
0.00177
Stretch
3
53
1.08403
0.00017
Stretch
4
12
1.51159
0.00128
Stretch
4
17
1.58898
0.00030
Stretch
4
52
1.10698
0.00113
Stretch
5
16
1.45758
0.00146
Stretch
5
17
1.38390
0.00104
Stretch
5
44
1.09319
0.00099
Stretch
6
7
1.52458 -0.00036
Stretch
6
8
1.51713 -0.00043
Stretch
6
16
1.40660
0.00175
Stretch
6
43
1.08331
0.00040
Stretch
7
10
1.52960
0.00147
Stretch
7
24
1.42361
0.00039
Stretch
7
46
1.08184
0.00028
Stretch
8
15
1.51372 -0.00522
Stretch
8
18
1.56842
0.00148
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Stretch
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
8
9
9
9
10
10
11
11
11
11
12
12
12
13
13
13
14
14
14
15
15
15
19
21
22
23
24
25
26
27
1
1
1
1
1
1
2
2
2
2
2
2
3
3
3
3
3
3
3
4
4
4
4
4
5
5
5
6
6
6
42
10
18
38
26
51
25
48
49
50
21
29
30
14
20
27
32
33
34
22
40
41
25
31
39
36
45
26
47
35
2
2
2
4
4
4
1
1
3
3
3
23
2
2
5
5
5
27
27
1
12
12
12
17
3
3
16
7
7
7
3
23
37
12
17
52
4
28
5
27
53
36
23
37
16
17
44
13
35
28
21
29
30
5
27
53
6
10
24
46
1.07762
1.50404
1.24826
1.07513
1.44231
1.08940
1.49655
1.08177
1.08197
1.07972
1.44204
1.07813
1.07940
1.50607
1.24327
1.32848
1.08275
1.08388
1.07790
1.41355
1.08004
1.07804
1.23328
0.94272
0.95849
0.93683
0.95759
1.36364
0.99795
1.00806
107.53169
108.77425
117.82297
114.31919
109.58517
119.77027
118.16623
118.66617
106.62701
105.60381
113.43192
113.92336
110.08508
106.72124
108.39485
113.58445
109.81509
128.06022
110.54602
119.72252
113.24083
109.97467
108.47429
110.52297
112.83516
107.44346
118.44013
111.25659
109.85203
110.49267
0.00175
0.00058
0.00266
-0.00018
0.00182
0.00010
-0.00061
0.00004
0.00005
-0.00016
0.00196
0.00061
0.00036
-0.00209
-0.00827
-0.00154
-0.00011
0.00029
-0.00016
-0.00571
0.00019
0.00036
0.00489
-0.00802
-0.00349
-0.01651
0.00088
0.00332
0.00260
0.00284
0.00036
-0.00013
0.00002
-0.00049
-0.00143
0.00044
0.00108
-0.00036
0.00085
-0.00113
0.00025
0.00117
-0.00000
-0.00008
0.00038
-0.00148
0.00067
0.00023
0.00085
-0.00039
0.00052
0.00020
-0.00036
0.00174
0.00059
-0.00091
0.00216
0.00141
-0.00067
-0.00048
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Bend
6
6
6
7
7
7
7
7
7
7
8
8
8
8
8
8
9
9
10
10
10
10
10
10
11
11
12
12
12
13
13
13
13
14
14
15
15
15
16
16
16
17
17
18
18
19
20
21
21
22
22
23
24
25
25
25
25
26
27
29
8
8
8
6
6
6
10
10
10
24
6
6
15
15
15
18
10
10
7
7
9
9
26
26
25
25
4
4
21
14
14
14
27
13
13
8
8
22
5
5
6
4
5
8
9
25
13
12
12
15
15
2
7
11
11
11
26
10
3
12
15
18
42
8
16
43
9
26
51
45
16
43
22
40
41
9
26
51
24
46
18
38
25
47
19
26
17
52
31
32
33
34
35
20
27
18
42
39
17
44
43
52
44
42
38
26
27
29
30
40
41
37
46
48
49
50
47
51
53
30
117.71853
106.88000
111.60089
109.46623
109.75125
111.55203
113.33933
111.65674
109.77898
114.22937
103.13148
111.88570
108.38488
111.08347
109.43826
123.23007
109.15592
104.01317
106.54253
108.64856
124.22183
119.03273
121.00721
116.23254
122.53577
117.38493
104.87314
108.99438
112.98072
110.54236
110.34425
109.01036
121.37943
120.66706
114.91841
108.96735
109.54033
115.48711
109.38796
105.78274
110.72967
96.93838
109.57416
100.69692
116.66318
120.07145
124.37134
106.76388
108.82273
111.45861
105.78040
105.78469
109.96361
109.23062
108.91846
112.91423
122.65026
108.53739
110.92579
109.51215
-0.00135
0.00195
-0.00021
-0.00088
0.00016
0.00047
-0.00019
0.00055
-0.00001
0.00272
0.00017
0.00033
-0.00224
0.00068
0.00062
-0.00192
-0.00033
0.00025
-0.00017
-0.00036
-0.00047
0.00012
0.00152
-0.00057
-0.00167
-0.00084
0.00203
-0.00020
0.00268
-0.00005
0.00002
-0.00052
-0.00108
-0.00055
-0.00216
-0.00053
0.00062
-0.00239
0.00108
-0.00076
-0.00028
-0.00006
0.00016
-0.00029
0.00035
0.00251
0.00270
-0.00017
-0.00033
0.00012
0.00053
-0.00017
0.00029
0.00016
0.00018
-0.00027
-0.00095
-0.00030
0.00042
0.00013
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
Bend
Bend
Bend
Bend
Bend
Bend
Bend
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
32
32
33
40
48
48
49
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
4
4
4
4
4
5
5
5
5
5
5
5
5
5
6
6
6
6
6
6
6
6
6
6
7
7
7
7
7
7
14
14
14
15
11
11
11
2
2
2
2
4
4
4
4
1
1
1
3
3
3
3
3
2
2
2
5
5
27
27
1
1
12
17
17
3
3
3
3
16
16
16
17
17
7
7
7
7
8
8
8
8
16
16
6
6
6
10
10
10
33
34
34
41
49
50
50
3
3
3
23
12
12
12
17
4
4
4
5
5
5
27
27
1
1
23
16
17
13
13
2
2
21
5
5
2
2
27
27
6
6
6
4
4
10
10
10
24
15
15
15
18
5
5
8
8
8
9
9
26
5
27
53
36
21
29
30
5
12
17
52
16
17
44
13
35
4
28
36
6
4
14
20
23
37
31
16
44
23
37
13
35
7
8
43
12
52
9
26
51
45
22
40
41
9
17
44
15
18
42
18
38
25
107.95900
109.68560
109.28040
110.52886
107.25250
109.26424
109.10205
56.05366
-64.20559
174.11316
154.62724
166.16833
46.82239
-72.92184
-49.42407
165.97704
48.60535
-61.95747
173.17008
-65.03332
58.05092
-153.83807
27.54072
-53.91272
147.06920
37.04258
177.27215
60.63231
174.27427
-8.11032
-173.10667
66.61088
27.23703
-178.12525
-62.58397
174.40558
-71.24663
90.06106
-88.56015
105.40046
-138.02551
-18.18748
-172.56851
75.61956
-36.11579
-159.88552
79.69638
-43.64502
-106.43121
16.34108
138.65885
33.72058
52.93752
-65.00272
-179.63241
-56.73537
52.45872
11.60896
-171.80433
-153.40890
-0.00001
0.00026
0.00032
0.00024
-0.00015
0.00003
0.00004
-0.00027
-0.00079
-0.00069
-0.00045
-0.00004
-0.00031
-0.00037
0.00018
-0.00016
-0.00143
-0.00056
0.00004
0.00071
0.00037
0.00119
0.00091
0.00084
-0.00005
-0.00081
0.00188
-0.00002
0.00008
0.00003
0.00071
0.00103
-0.00091
0.00024
0.00003
-0.00022
-0.00046
0.00056
0.00028
0.00184
0.00098
0.00133
0.00034
0.00008
-0.00026
-0.00011
-0.00008
0.00148
0.00131
0.00040
0.00157
0.00059
0.00278
0.00246
-0.00039
-0.00044
0.00015
-0.00010
-0.00006
0.00028
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
7
8
8
8
8
8
8
9
9
9
9
9
9
10
10
10
10
10
11
12
13
14
15
15
16
16
16
16
16
16
17
17
17
17
17
17
18
18
18
18
18
18
19
19
19
19
20
20
20
20
21
22
23
23
23
24
24
24
25
26
10
6
6
6
15
18
18
10
10
10
10
18
18
7
7
7
26
26
25
4
27
13
8
8
5
5
6
6
6
6
4
4
4
4
5
5
8
8
8
8
9
9
25
25
25
25
13
13
13
13
12
15
2
2
2
7
7
7
26
10
26
7
7
7
22
9
9
7
7
26
26
8
8
6
6
24
25
25
26
1
3
27
6
6
3
3
7
7
8
8
1
12
12
12
3
3
6
15
15
15
10
10
11
11
11
26
14
14
14
27
4
8
1
3
3
6
10
10
10
7
47
10
24
46
39
10
38
24
46
25
47
15
42
16
43
45
11
19
47
28
53
35
16
43
27
53
24
46
18
42
28
21
29
30
27
53
43
22
40
41
26
51
48
49
50
47
32
33
34
35
52
42
28
27
53
43
26
51
51
46
22.87616
61.10881
-56.61868
-178.11583
51.05216
-11.00291
172.33652
83.59752
-157.96887
80.49191
-103.22303
161.91032
-82.94852
173.62437
-63.27095
-164.26448
174.36290
-6.63017
-1.67899
-35.23259
-30.55198
-7.23803
63.59144
-55.44762
-71.34074
51.24233
55.89688
-65.60027
-173.51152
-64.31743
-152.60428
-73.79064
166.86341
47.11919
50.45587
173.03894
67.44943
131.73715
-105.49056
16.82721
136.73516
-107.57004
-57.79988
59.04690
-179.59038
177.32794
122.89512
-117.75606
2.25862
170.37738
29.13013
22.45352
27.87525
54.14633
-67.53492
179.00156
-40.17220
-160.59030
-32.26662
78.26140
0.00017
-0.00009
-0.00033
0.00007
-0.00089
-0.00003
-0.00007
-0.00038
-0.00032
0.00038
0.00027
-0.00012
0.00024
-0.00029
-0.00021
0.00026
0.00015
0.00012
0.00024
0.00075
0.00102
0.00041
-0.00026
-0.00020
-0.00050
-0.00023
-0.00053
-0.00013
-0.00032
0.00028
-0.00052
-0.00071
-0.00098
-0.00104
0.00017
0.00043
-0.00025
0.00012
-0.00080
0.00038
0.00022
-0.00015
-0.00003
-0.00002
-0.00001
0.00021
-0.00006
-0.00009
-0.00002
0.00037
-0.00000
0.00042
-0.00018
-0.00075
-0.00064
-0.00045
-0.00022
-0.00019
0.00042
-0.00016
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
Torsion
26
26
26
26
27
27
27
27
27
28
28
29
29
30
30
35
36
37
38
39
39
40
41
42
43
44
45
46
47
ao basis
functions
atoms
closed shells
open shells
charge
wavefunction
input vectors
output vectors
use symmetry
symmetry adapt
=
=
=
=
=
=
=
=
=
=
=
10
25
25
25
3
3
13
13
13
1
1
12
12
12
12
27
23
2
9
22
22
15
15
8
6
5
24
7
26
9
11
11
11
2
5
14
14
14
2
4
4
21
4
21
3
2
3
10
15
15
8
8
6
7
3
7
10
10
38
48
49
50
37
44
32
33
34
37
52
52
31
52
31
53
37
53
51
40
41
42
42
43
46
53
46
51
51
-46.67813
121.18072
-121.97250
-0.60978
168.49412
173.54010
-59.39308
59.95574
179.97042
-92.40720
96.83290
-90.21582
148.41077
150.03996
-93.47563
150.82681
-77.90033
46.81287
69.01666
-71.49228
168.33294
145.22581
-92.45642
176.64351
57.50441
-63.87682
78.16834
-42.15670
144.01844
0.00026
-0.00002
-0.00001
0.00000
-0.00098
-0.00017
-0.00002
-0.00005
0.00002
0.00014
0.00035
-0.00027
-0.00045
-0.00033
-0.00056
0.00074
-0.00062
-0.00088
-0.00010
-0.00030
-0.00099
-0.00050
0.00068
0.00034
-0.00005
0.00009
0.00063
-0.00014
0.00030
1 eval= 9.1D-03 step=-5.4D-01 new=-3.0D-01

NWChem SCF Module
-----------------
"ao basis"
295
53
104
0
0.00
RHF
./NoName.movecs
./NoName.movecs
F
F

-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C
6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
H
6-31G
2
2 2s
12150.5s
12150.7s

:
1.000E-04
30
1.000E-07
---------------------------------------------Integral file
= ./NoName.aoints.0
= 65536
=
0
=
16
64

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1402.8183000019 3.67D-01 2.61D-02 3611.0
2
-1402.8338579353 2.19D-02 2.88D-03 3623.7
3
-1402.8339295275 1.70D-04 4.58D-05 3648.0
4
-1402.8339295345 5.06D-06 8.41D-07 3668.4
Final RHF results
-----------------Total SCF
One-electron
Two-electron
Nuclear repulsion
energy
energy
energy
energy
= -1402.833929534509
= -7533.617835746002
= 3310.463713222232
= 2820.320192989261
Time for solution =

Final eigenvalues
----------------1
2
3
4
5
6
7
1
-20.7655
-20.6314
-20.6059
-20.5961
-20.5526
-20.5305
-20.5143
131.9s
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
-20.5074
-20.5009
-15.6679
-15.5533
-11.5031
-11.4369
-11.3927
-11.3868
-11.3777
-11.3598
-11.3443
-11.3422
-11.3158
-11.2891
-11.2521
-11.2492
-11.2473
-11.2365
-11.2116
-11.0812
-1.6034
-1.4709
-1.4592
-1.4319
-1.3746
-1.3644
-1.3352
-1.3245
-1.3193
-1.3133
-1.2157
-1.1657
-1.1581
-1.0723
-1.0426
-1.0219
-1.0106
-0.9852
-0.9663
-0.9411
-0.8975
-0.8836
-0.8568
-0.8472
-0.8369
-0.8083
-0.7953
-0.7822
-0.7730
-0.7690
-0.7424
-0.7305
-0.7287
-0.7182
-0.7007
-0.6934
-0.6820
-0.6751
-0.6636
-0.6501
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
-0.6456
-0.6440
-0.6363
-0.6325
-0.6303
-0.6236
-0.6140
-0.6097
-0.6009
-0.5903
-0.5883
-0.5776
-0.5692
-0.5631
-0.5519
-0.5501
-0.5438
-0.5381
-0.5340
-0.5236
-0.5090
-0.5075
-0.4918
-0.4896
-0.4746
-0.4678
-0.4652
-0.4637
-0.4583
-0.4365
-0.4199
-0.4144
-0.3986
-0.3974
-0.3890
-0.3567
-0.1756
-0.0153
0.1190
0.1450
0.1634
0.1763
0.1952
0.2005
0.2045
0.2240
0.2264
-------------------------------------
Vector
Bfn.
----168
218
Vector
29 Occ=2.000000D+00 E=-1.470911D+00
MO Center= -6.0D-01, 5.2D+00, 4.1D-01, r^2= 2.7D+00
------------ ------------------- ------------ --------------0.381411 19 O s
164
0.349029 19 O s
0.245823 25 C s
163
-0.162011 19 O s
30 Occ=2.000000D+00 E=-1.459185D+00
MO Center= 7.2D-01, 1.6D+00, 6.7D-01, r^2= 4.6D+00

----- ------------ --------------213
0.350032 24 O s
141
0.279036 16 O s
Vector
Bfn.
----141
137
Vector
Bfn.
----195
177
173
Vector
Bfn.
----177
110
191
Vector
Bfn.
----150
186
141
Vector
Bfn.
----231
168
83
Vector
Bfn.
----186
150
200
181
Vector
Bfn.
----204
150
146

----- ------------ --------------209
0.309523 24 O s
137
0.231213 16 O s
31 Occ=2.000000D+00 E=-1.431918D+00
MO Center= 6.2D-01, 6.0D-01, 5.8D-01, r^2= 3.4D+00
------------ ------------------- ------------ --------------0.372079 16 O s
213
-0.309060 24 O s
0.304020 16 O s
209
-0.275724 24 O s
32 Occ=2.000000D+00 E=-1.374629D+00
MO Center= 2.0D+00, -8.6D-01, -2.0D+00, r^2= 2.2D+00
------------ ------------------- ------------ --------------0.439253 22 O s
191
0.389970 22 O s
0.181061 20 O s
190
-0.181498 22 O s
0.162236 20 O s
33 Occ=2.000000D+00 E=-1.364377D+00
MO Center= 2.3D+00, -2.2D+00, -6.1D-01, r^2= 2.5D+00
------------ ------------------- ------------ --------------0.378494 20 O s
173
0.335649 20 O s
0.237130 13 C s
195
-0.214257 22 O s
-0.184218 22 O s
172
-0.156446 20 O s
34 Occ=2.000000D+00 E=-1.335217D+00
MO Center= -1.8D+00, -1.5D+00, -1.6D-01, r^2= 4.2D+00
------------ ------------------- ------------ --------------0.378231 17 O s
146
0.314412 17 O s
0.258094 21 O s
182
0.235535 21 O s
-0.179902 16 O s
35 Occ=2.000000D+00 E=-1.324529D+00
MO Center= 1.0D-02, 4.5D+00, 5.6D-01, r^2= 2.2D+00
------------ ------------------- ------------ --------------0.418769 26 N s
227
0.330732 26 N s
-0.218497 19 O s
164
-0.197318 19 O s
0.179835 10 C s
226
-0.163756 26 N s
36 Occ=2.000000D+00 E=-1.319308D+00
MO Center= -2.6D+00, -2.1D+00, -2.0D-01, r^2= 6.7D+00
------------ ------------------- ------------ --------------0.396999 21 O s
182
0.353859 21 O s
-0.213436 17 O s
204
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-0.176830 23 O s
146
-0.173342 17 O s
-0.164016 21 O s
37 Occ=2.000000D+00 E=-1.313255D+00
MO Center= -3.7D-01, -3.8D+00, 1.8D+00, r^2= 4.7D+00
------------ ------------------- ------------ --------------0.443555 23 O s
200
0.392204 23 O s
-0.182543 17 O s
199
-0.182011 23 O s
-0.152456 17 O s
Vector
Bfn.
----240
177
111
Vector
Bfn.
----83
56
60
Vector
Bfn.
----65
74
Vector
Bfn.
----96
91
38 Occ=2.000000D+00 E=-1.215741D+00
MO Center= 1.2D+00, -3.0D+00, 2.1D-01, r^2= 2.0D+00
------------ ------------------- ------------ --------------0.421422 27 N s
236
0.348319 27 N s
-0.218549 20 O s
173
-0.192374 20 O s
-0.171257 13 C px
235
-0.170953 27 N s
39 Occ=2.000000D+00 E=-1.165688D+00
MO Center= 1.6D-01, 2.8D+00, 1.7D-01, r^2= 4.8D+00
------------ ------------------- ------------ --------------0.199239 10 C s
87
0.196297 10 C s
0.175452 7 C s
231
-0.172576 26 N s
0.158624 7 C s
213
-0.159259 24 O s
40 Occ=2.000000D+00 E=-1.158051D+00
MO Center= 5.2D-01, 2.0D+00, -1.1D+00, r^2= 4.8D+00
------------ ------------------- ------------ --------------0.255384 8 C s
69
0.218894 8 C s
-0.219911 9 C s
157
-0.188310 18 O py
41 Occ=2.000000D+00 E=-1.072327D+00
MO Center= 1.9D-01, 5.4D+00, 1.0D+00, r^2= 7.4D+00
------------ ------------------- ------------ --------------0.312278 11 C s
92
0.307246 11 C s
-0.161574 11 C s
Vector
42 Occ=2.000000D+00 E=-1.042553D+00
MO Center= 5.8D-01, -2.0D+00, 5.0D-01, r^2= 9.2D+00
----- ------------ ------------------- ------------ --------------20
0.216409 3 C s
24
0.211782 3 C s
Vector
Bfn.
----60
128
56
Vector
Bfn.
----29
101
105
Vector
Bfn.
----123
51
43 Occ=2.000000D+00 E=-1.021937D+00
MO Center= 2.8D-01, 1.7D+00, -4.5D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.221129 7 C s
132
-0.172033 15 C s
-0.159334 15 C s
87
-0.155277 10 C s
0.154060 7 C s
74
-0.153804 9 C s
44 Occ=2.000000D+00 E=-1.010604D+00
MO Center= -1.7D+00, -1.6D+00, 1.9D-01, r^2= 8.5D+00
------------ ------------------- ------------ --------------0.243582 4 C s
33
0.214752 4 C s
0.170040 12 C s
2
0.154898 1 C s
0.150213 12 C s
45 Occ=2.000000D+00 E=-9.851723D-01
MO Center= 8.9D-01, -1.2D+00, -6.5D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.247420 14 C s
119
0.236966 14 C s
-0.179595 6 C s
Vector
Bfn.
----123
51
Vector
Bfn.
----132
60
77
Vector
Bfn.
----15
101
42
Vector
Bfn.
----228
282
84
Vector
Bfn.
----51
60
76
Vector
Bfn.
----158
162
Vector
Bfn.
----76
158
38
Vector
Bfn.
----33
15
46 Occ=2.000000D+00 E=-9.663106D-01
MO Center= 5.0D-01, -1.1D+00, -2.9D-01, r^2= 1.5D+01
------------ ------------------- ------------ --------------0.215515 14 C s
119
0.201523 14 C s
0.178431 6 C s
47 Occ=2.000000D+00 E=-9.410634D-01
MO Center= 7.8D-01, 1.2D+00, -1.5D+00, r^2= 5.5D+00
------------ ------------------- ------------ --------------0.283066 15 C s
128
0.258149 15 C s
0.185437 7 C s
157
0.175673 18 O py
-0.160748 9 C pz
48 Occ=2.000000D+00 E=-8.974847D-01
MO Center= -1.2D+00, -1.2D+00, 5.7D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.210595 2 C s
105
-0.209654 12 C s
-0.195165 12 C s
11
0.156989 2 C s
-0.150932 5 C s
49 Occ=2.000000D+00 E=-8.836052D-01
MO Center= 8.1D-02, 3.3D+00, 4.1D-01, r^2= 8.9D+00
------------ ------------------- ------------ --------------0.239738 26 N px
229
-0.192124 26 N py
0.164968 47 H s
218
-0.158444 25 C s
0.156108 10 C px
168
0.154190 19 O s
50 Occ=2.000000D+00 E=-8.568172D-01
MO Center= 3.6D-01, 1.7D+00, -4.7D-01, r^2= 8.0D+00
------------ ------------------- ------------ --------------0.224806 6 C s
69
-0.210856 8 C s
-0.191944 7 C s
66
-0.161575 8 C px
-0.154214 9 C py
210
0.153921 24 O px
51 Occ=2.000000D+00 E=-8.472321D-01
MO Center= 1.4D-01, 1.5D+00, -6.1D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.276716 18 O pz
76
-0.243209 9 C py
0.152377 18 O pz
52 Occ=2.000000D+00 E=-8.369030D-01
MO Center= 9.5D-02, 5.2D-02, -5.7D-02, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.193998 9 C py
42
0.188209 5 C s
-0.156899 18 O pz
150
-0.153492 17 O s
0.150640 5 C s
53 Occ=2.000000D+00 E=-8.083339D-01
MO Center= -1.8D+00, -2.5D+00, 4.7D-01, r^2= 7.6D+00
------------ ------------------- ------------ --------------0.251297 4 C s
105
-0.211194 12 C s
-0.207792 2 C s
29
0.178833 4 C s
11
184
Vector
Bfn.
----157
161
69
-0.171798 2 C s
0.170385 21 O py
101
-0.171930 12 C s
54 Occ=2.000000D+00 E=-7.953391D-01
MO Center= 3.9D-01, 2.2D+00, -6.2D-01, r^2= 8.0D+00
------------ ------------------- ------------ --------------0.280164 18 O py
77
-0.205960 9 C pz
0.195712 18 O py
86
0.188694 10 C pz
0.178408 8 C s
228
-0.166578 26 N px
Vector
55 Occ=2.000000D+00 E=-7.822109D-01
MO Center= 5.5D-01, -3.3D-01, 3.9D-03, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------237
0.174037 27 N px
50
0.150046 6 C pz
Vector
Bfn.
----237
210
Vector
Bfn.
----230
84
Vector
Bfn.
----220
156
167
96
Vector
Bfn.
----59
212
56 Occ=2.000000D+00 E=-7.730018D-01
MO Center= 7.4D-01, 9.0D-02, 2.5D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.192526 27 N px
211
0.174682 24 O py
-0.158999 24 O px
57 Occ=2.000000D+00 E=-7.690122D-01
MO Center= 2.8D-01, 2.4D+00, 3.4D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.204805 26 N pz
228
0.162362 26 N px
-0.155466 10 C px
58 Occ=2.000000D+00 E=-7.423707D-01
MO Center= -3.9D-02, 4.6D+00, 2.7D-01, r^2= 8.5D+00
------------ ------------------- ------------ --------------0.212702 25 C py
222
0.191253 25 C s
0.185391 18 O px
168
-0.177392 19 O s
0.167954 19 O pz
218
0.160859 25 C s
-0.157623 11 C s
59 Occ=2.000000D+00 E=-7.305353D-01
MO Center= -9.2D-02, 3.8D-01, 9.3D-02, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.212304 7 C pz
158
0.188585 18 O pz
0.153626 24 O pz
Vector
60 Occ=2.000000D+00 E=-7.287010D-01
MO Center= -6.7D-02, -4.3D-01, 2.6D-01, r^2= 9.6D+00
----- ------------ ------------------- ------------ --------------156
-0.163675 18 O px
41
0.151415 5 C pz
Vector
61 Occ=2.000000D+00 E=-7.182442D-01
MO Center= 4.9D-02, 1.9D+00, 1.2D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------211
0.176877 24 O py
Vector
62 Occ=2.000000D+00 E=-7.006685D-01
MO Center= 4.5D-01, 8.5D-02, -3.0D-01, r^2= 9.6D+00

----- ------------ ------------------- ------------ --------------139
-0.178346 16 O py
49
0.171418 6 C py
59
-0.167402 7 C pz
129
-0.161858 15 C px
Vector
63 Occ=2.000000D+00 E=-6.934153D-01
MO Center= 3.2D-01, 1.3D+00, -7.2D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------156
0.247024 18 O px
160
0.183347 18 O px
Vector
Bfn.
----156
221
64 Occ=2.000000D+00 E=-6.820139D-01
MO Center= 3.6D-01, 3.2D+00, -4.2D-01, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.182670 18 O px
158
0.160330 18 O pz
0.160344 25 C pz
Vector
65 Occ=2.000000D+00 E=-6.751193D-01
MO Center= 6.1D-01, 7.5D-01, 1.1D-01, r^2= 2.0D+01
----- ------------ ------------------- ------------ --------------194
0.135849 22 O pz
21
0.123718 3 C px
Vector
66 Occ=2.000000D+00 E=-6.635750D-01
MO Center= 6.9D-01, -3.3D-01, -3.9D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------130
-0.150896 15 C py
Vector
67 Occ=2.000000D+00 E=-6.501049D-01
MO Center= -3.0D-01, 4.7D-01, 7.3D-02, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------184
-0.152145 21 O py
Vector
Bfn.
----165
221
Vector
Bfn.
----175
177
Vector
Bfn.
----84
165
Vector
68 Occ=2.000000D+00 E=-6.455661D-01
MO Center= -3.7D-01, 1.6D+00, 3.0D-01, r^2= 1.9D+01
------------ ------------------- ------------ --------------0.198879 19 O px
211
0.159718 24 O py
-0.156075 25 C pz
69 Occ=2.000000D+00 E=-6.439806D-01
MO Center= 9.0D-02, -1.1D+00, -2.2D-01, r^2= 1.7D+01
------------ ------------------- ------------ ---------------0.182652 20 O py
111
0.170910 13 C px
-0.169945 20 O s
70 Occ=2.000000D+00 E=-6.362844D-01
MO Center= -2.5D-01, 9.2D-01, 4.2D-01, r^2= 1.9D+01
------------ ------------------- ------------ --------------0.145200 10 C px
201
0.142074 23 O px
-0.139517 19 O px
219
0.131810 25 C px
71 Occ=2.000000D+00 E=-6.325218D-01
MO Center= -2.5D-01, 6.2D-01, 3.0D-01, r^2= 2.0D+01

----- ------------ --------------84
0.142137 10 C px
95
0.128970 11 C pz
Vector
Bfn.
----130
192
Vector
Bfn.
----184
131
Vector
Bfn.
----93
94

----- ------------ --------------201
-0.139106 23 O px
72 Occ=2.000000D+00 E=-6.303037D-01
MO Center= -1.1D-01, -1.2D+00, -9.1D-02, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.168143 15 C py
201
-0.163444 23 O px
0.153718 22 O px
73 Occ=2.000000D+00 E=-6.235688D-01
MO Center= -5.0D-01, -2.3D-01, -1.1D+00, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.222373 21 O py
192
0.194049 22 O px
-0.179501 15 C pz
130
0.162856 15 C py
74 Occ=2.000000D+00 E=-6.139988D-01
MO Center= 1.6D-01, 4.8D+00, 1.2D+00, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.259756 11 C px
288
0.209983 50 H s
-0.207844 11 C py
289
0.167271 50 H s
Vector
75 Occ=2.000000D+00 E=-6.096713D-01
MO Center= 6.5D-01, -4.8D-01, 9.2D-02, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------112
0.153531 13 C py
Vector
76 Occ=2.000000D+00 E=-6.009220D-01
MO Center= 7.0D-01, -1.5D-01, -1.9D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------211
0.196463 24 O py
66
0.155600 8 C px
Vector
Bfn.
----158
131
77 Occ=2.000000D+00 E=-5.902542D-01
MO Center= 4.8D-01, 7.1D-01, -5.7D-01, r^2= 1.6D+01
------------ ------------------- ------------ ---------------0.179069 18 O pz
68
0.171068 8 C pz
-0.158101 15 C pz
162
-0.156947 18 O pz
Vector
78 Occ=2.000000D+00 E=-5.883402D-01
MO Center= 1.2D+00, -1.7D+00, -6.0D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------122
0.191377 14 C pz
121
-0.162689 14 C py
Vector
Bfn.
----211
215
Vector
79 Occ=2.000000D+00 E=-5.775819D-01
MO Center= -2.3D-01, -2.8D-01, 1.2D-01, r^2= 1.6D+01
------------ ------------------- ------------ --------------0.196859 24 O py
140
0.173043 16 O pz
0.157462 24 O py
80 Occ=2.000000D+00 E=-5.692473D-01
MO Center= 1.0D-01, 3.1D+00, 4.3D-01, r^2= 2.0D+01

----- ------------ --------------167
-0.171408 19 O pz
95
0.156988 11 C pz

----- ------------ --------------158
0.160426 18 O pz
165
0.157110 19 O px
Vector
81 Occ=2.000000D+00 E=-5.631470D-01
MO Center= 9.1D-06, -2.1D+00, 5.3D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------14
0.196208 2 C pz
203
0.172182 23 O pz
Vector
82 Occ=2.000000D+00 E=-5.519357D-01
MO Center= -3.6D-01, -1.2D+00, -2.9D-02, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------149
0.175991 17 O pz
185
-0.166245 21 O pz
Vector
Bfn.
----183
187
Vector
Bfn.
----138
148
Vector
Bfn.
----212
174
Vector
Bfn.
----212
216
Vector
Bfn.
----174
238
194
Vector
Bfn.
----138
142
103
83 Occ=2.000000D+00 E=-5.500599D-01
MO Center= -2.0D+00, -1.7D+00, -1.2D-01, r^2= 1.0D+01
------------ ------------------- ------------ --------------0.256916 21 O px
103
0.234488 12 C py
0.190423 21 O px
84 Occ=2.000000D+00 E=-5.437857D-01
MO Center= -6.6D-02, -1.6D+00, -1.6D-01, r^2= 9.2D+00
------------ ------------------- ------------ --------------0.294185 16 O px
142
0.241201 16 O px
0.158623 17 O py
85 Occ=2.000000D+00 E=-5.380506D-01
MO Center= 1.1D+00, -1.6D-01, 2.7D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.341806 24 O pz
216
0.284392 24 O pz
0.169532 20 O px
86 Occ=2.000000D+00 E=-5.339646D-01
MO Center= 1.1D+00, -1.7D+00, -2.0D-01, r^2= 1.4D+01
------------ ------------------- ------------ --------------0.251065 24 O pz
120
-0.207265 14 C px
0.206853 24 O pz
256
-0.173837 34 H s
87 Occ=2.000000D+00 E=-5.235602D-01
MO Center= 8.0D-01, -2.1D+00, -1.6D-01, r^2= 1.0D+01
------------ ------------------- ------------ ---------------0.182381 20 O px
23
0.175549 3 C pz
-0.172042 27 N py
120
0.154258 14 C px
0.150423 22 O pz
88 Occ=2.000000D+00 E=-5.090484D-01
MO Center= -6.9D-01, -2.3D+00, 4.8D-01, r^2= 9.1D+00
------------ ------------------- ------------ --------------0.203557 16 O px
202
0.198307 23 O py
0.176267 16 O px
24
-0.151720 3 C s
0.151816 12 C py
Vector
89 Occ=2.000000D+00 E=-5.075275D-01
MO Center= 9.8D-01, -1.3D+00, -1.1D+00, r^2= 8.4D+00
----- ------------ ------------------- ------------ --------------194
0.233020 22 O pz
198
0.185292 22 O pz
Vector
Bfn.
----194
202
Vector
Bfn.
----166
231
96
224
Vector
Bfn.
----140
185
Vector
Bfn.
----234
167
232
171
Vector
Bfn.
----140
194
Vector
Bfn.
----193
192
149
Vector
Bfn.
----193
192
90 Occ=2.000000D+00 E=-4.917636D-01
MO Center= 9.1D-01, -2.1D+00, -4.6D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.229162 22 O pz
198
0.180213 22 O pz
-0.165692 23 O py
91 Occ=2.000000D+00 E=-4.896085D-01
MO Center= -7.8D-01, 5.4D+00, 2.8D-01, r^2= 6.0D+00
------------ ------------------- ------------ --------------0.534524 19 O py
170
0.398844 19 O py
0.320453 26 N s
233
0.184289 26 N py
-0.178465 11 C s
222
-0.167496 25 C s
0.158165 25 C py
167
0.154708 19 O pz
92 Occ=2.000000D+00 E=-4.746471D-01
MO Center= -3.7D-01, -1.8D+00, 1.3D-01, r^2= 1.2D+01
------------ ------------------- ------------ --------------0.178605 16 O pz
202
-0.164969 23 O py
0.161929 21 O pz
4
0.157292 1 C py
93 Occ=2.000000D+00 E=-4.677736D-01
MO Center= -1.8D-01, 3.8D+00, 2.5D-01, r^2= 7.6D+00
------------ ------------------- ------------ --------------0.329579 26 N pz
230
0.320543 26 N pz
-0.246989 19 O pz
228
-0.212790 26 N px
-0.210890 26 N px
165
0.208160 19 O px
-0.199997 19 O pz
169
0.169295 19 O px
94 Occ=2.000000D+00 E=-4.651540D-01
MO Center= 8.5D-02, -1.5D-01, -3.4D-02, r^2= 1.3D+01
------------ ------------------- ------------ --------------0.238666 16 O pz
144
0.193285 16 O pz
0.168515 22 O pz
139
0.159153 16 O py
95 Occ=2.000000D+00 E=-4.636700D-01
MO Center= 1.9D-01, -1.4D+00, -8.2D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.331905 22 O py
197
0.277103 22 O py
0.200029 22 O px
196
0.157771 22 O px
-0.150472 17 O pz
96 Occ=2.000000D+00 E=-4.582865D-01
MO Center= -3.9D-01, -1.7D+00, -8.1D-01, r^2= 1.1D+01
------------ ------------------- ------------ --------------0.297970 22 O py
197
0.250314 22 O py
0.189591 22 O px
202
0.170582 23 O py
185
33
Vector
Bfn.
----183
153
32
102
Vector
Bfn.
----24
147
12
185
25
Vector
Bfn.
----203
207
24
183
0.169053 21 O pz
-0.154778 4 C s
148
196
-0.164587 17 O py
0.152575 22 O px
97 Occ=2.000000D+00 E=-4.364998D-01
MO Center= -1.9D+00, -2.2D+00, 1.4D-01, r^2= 6.7D+00
------------ ------------------- ------------ ---------------0.271362 21 O px
149
0.263880 17 O pz
0.227076 17 O pz
187
-0.225619 21 O px
-0.195385 4 C pz
4
-0.194001 1 C py
0.184075 12 C px
202
-0.159545 23 O py
98 Occ=2.000000D+00 E=-4.199478D-01
MO Center= -1.5D+00, -2.7D+00, 6.2D-01, r^2= 7.2D+00
------------ ------------------- ------------ --------------0.246497 3 C s
183
0.219391 21 O px
-0.189484 17 O px
187
0.188629 21 O px
0.182890 2 C px
21
-0.176549 3 C px
-0.171530 21 O pz
203
0.167333 23 O pz
-0.160257 3 C px
42
-0.158782 5 C s
99 Occ=2.000000D+00 E=-4.143986D-01
MO Center= -8.4D-01, -3.0D+00, 8.0D-01, r^2= 7.9D+00
------------ ------------------- ------------ --------------0.306820 23 O pz
148
0.266623 17 O py
0.249787 23 O pz
152
0.224893 17 O py
0.193556 3 C s
176
0.186449 20 O pz
-0.160908 21 O px
185
0.158166 21 O pz
Vector 100 Occ=2.000000D+00 E=-3.985782D-01

MO Center= 1.2D+00, -2.5D+00, -9.9D-03, r^2= 6.4D+00
----- ------------ ------------------- ------------ --------------174
0.289574 20 O px
176
-0.263802 20 O pz
240
0.245872 27 N s
175
-0.239682 20 O py
178
0.222386 20 O px
148
0.199649 17 O py
180
-0.194706 20 O pz
123
-0.176465 14 C s
179
-0.177326 20 O py
152
0.166432 17 O py
Vector 101 Occ=2.000000D+00 E=-3.974082D-01
MO Center= -1.7D+00, -2.7D+00, -1.0D-02, r^2= 8.6D+00
----- ------------ ------------------- ------------ --------------185
0.340561 21 O pz
189
0.292953 21 O pz
104
-0.222059 12 C pz
12
0.182671 2 C px
176
-0.174333 20 O pz
32
0.172694 4 C pz
249
0.151349 30 H s
Vector 102 Occ=2.000000D+00 E=-3.890362D-01
MO Center= -1.4D-01, -3.1D+00, 9.7D-01, r^2= 7.4D+00
----- ------------ ------------------- ------------ --------------203
0.353913 23 O pz
207
0.295291 23 O pz
176
-0.244304 20 O pz
180
-0.195339 20 O pz
14
-0.184345 2 C pz
185
-0.160825 21 O pz
Vector 103 Occ=2.000000D+00 E=-3.566841D-01
MO Center= 1.1D+00, -2.6D+00, 2.7D-01, r^2= 3.8D+00

----- ------------ --------------238
0.288575 27 N py
243
-0.283930 27 N pz
174
0.200824 20 O px
175
-0.178797 20 O py
180
0.169787 20 O pz

----- ------------ --------------242
0.287137 27 N py
239
-0.267277 27 N pz
176
0.185760 20 O pz
178
0.176973 20 O px
Vector 104 Occ=2.000000D+00 E=-1.755523D-01

MO Center= -1.5D+00, -3.4D+00, 9.3D-01, r^2= 2.5D+00
----- ------------ ------------------- ------------ --------------9
0.396267 1 C pz
5
0.369515 1 C pz
7
-0.308471 1 C px
3
-0.281725 1 C px
293
-0.239938 52 H s
263
-0.216180 37 H s
6
-0.186016 1 C s
24
0.163750 3 C s
259
-0.154423 35 H s
Vector 105 Occ=0.000000D+00 E=-1.534312D-02
MO Center= 1.7D-01, 3.3D+00, -1.3D+00, r^2= 2.0D+00
----- ------------ ------------------- ------------ --------------79
0.605620 9 C px
75
0.460357 9 C px
160
-0.383838 18 O px
156
-0.306769 18 O px
231
-0.259181 26 N s
291
0.202906 51 H s
81
0.189756 9 C pz
60
-0.183705 7 C s
90
0.174631 10 C pz
Vector 106 Occ=0.000000D+00 E= 1.190260D-01
MO Center= -4.0D-01, 5.7D+00, 7.3D-01, r^2= 3.0D+00
----- ------------ ------------------- ------------ --------------287
-0.498905 49 H s
285
0.480961 48 H s
225
0.472141 25 C pz
78
-0.393238 9 C s
223
-0.387074 25 C px
221
0.354203 25 C pz
171
-0.325532 19 O pz
219
-0.286612 25 C px
234
-0.267248 26 N pz
169
0.251014 19 O px
Vector 107 Occ=0.000000D+00 E= 1.449730D-01
MO Center= 5.8D-01, 1.6D+00, -1.2D+00, r^2= 5.2D+00
----- ------------ ------------------- ------------ --------------159
0.947601 18 O s
71
-0.628195 8 C py
78
-0.425105 9 C s
81
0.421139 9 C pz
60
0.408294 7 C s
141
-0.393073 16 O s
265
0.379670 38 H s
291
-0.376714 51 H s
281
-0.368528 46 H s
271
0.339073 41 H s
Vector 108 Occ=0.000000D+00 E= 1.633887D-01
MO Center= -5.8D-01, 2.6D+00, 1.5D-02, r^2= 7.5D+00
----- ------------ ------------------- ------------ --------------291
1.124522 51 H s
265
0.876827 38 H s
60
-0.848017 7 C s
281
0.845613 46 H s
87
-0.806151 10 C s
275
0.638745 43 H s
88
0.598082 10 C px
80
-0.547363 9 C py
51
-0.500325 6 C s
222
0.348620 25 C s
Vector 109 Occ=0.000000D+00 E= 1.763411D-01
MO Center= 1.1D+00, 3.9D+00, 1.3D+00, r^2= 8.0D+00

----- ------------ --------------96
1.107777 11 C s
231
0.950511 26 N s
213
0.760000 24 O s
285
-0.449243 48 H s
61
-0.370373 7 C px

----- ------------ --------------283
-1.007434 47 H s
289
-0.789659 50 H s
279
-0.610791 45 H s
287
-0.403353 49 H s
89
-0.370954 10 C py
Vector 110 Occ=0.000000D+00 E= 1.951886D-01

MO Center= 2.7D-01, 3.6D+00, -7.3D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------265
1.646628 38 H s
78
-1.210867 9 C s
80
-0.842905 9 C py
96
-0.671896 11 C s
289
0.503637 50 H s
291
-0.470147 51 H s
279
-0.448125 45 H s
87
0.435649 10 C s
79
0.345394 9 C px
213
0.339766 24 O s
Vector 111 Occ=0.000000D+00 E= 2.004543D-01
MO Center= 1.2D+00, -2.6D-01, -3.0D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------96
0.662662 11 C s
87
0.617310 10 C s
265
0.610246 38 H s
273
0.601752 42 H s
275
-0.590120 43 H s
78
-0.560270 9 C s
291
-0.471267 51 H s
255
0.423301 33 H s
279
0.371770 45 H s
289
-0.371590 50 H s
Vector 112 Occ=0.000000D+00 E= 2.045376D-01
MO Center= 1.4D+00, 5.2D-01, 3.4D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------96
0.887897 11 C s
69
-0.665948 8 C s
273
0.660391 42 H s
279
0.653536 45 H s
213
-0.626310 24 O s
289
-0.593713 50 H s
60
0.579138 7 C s
287
-0.387405 49 H s
255
-0.375451 33 H s
281
-0.368662 46 H s
Vector 113 Occ=0.000000D+00 E= 2.239756D-01
MO Center= -4.7D-01, 1.3D+00, 6.2D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------281
1.267351 46 H s
87
0.975290 10 C s
277
0.841303 44 H s
42
-0.804276 5 C s
60
-0.757586 7 C s
96
0.752839 11 C s
273
-0.741951 42 H s
69
0.734933 8 C s
275
-0.737406 43 H s
291
-0.716177 51 H s
Vector 114 Occ=0.000000D+00 E= 2.263628D-01
MO Center= -8.9D-01, 3.6D+00, 5.3D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------96
1.336791 11 C s
275
0.962835 43 H s
287
-0.938488 49 H s
285
-0.905399 48 H s
222
-0.742371 25 C s
291
-0.706898 51 H s
51
-0.702829 6 C s
283
0.614413 47 H s
251
0.590750 31 H s
52
0.540730 6 C px
Vector 115 Occ=0.000000D+00 E= 2.357075D-01
MO Center= -6.8D-01, 3.2D+00, 5.0D-01, r^2= 1.6D+01

----- ------------ --------------87
1.599924 10 C s
285
0.805818 48 H s
287
0.671561 49 H s
289
-0.602978 50 H s
51
-0.534445 6 C s

----- ------------ --------------291
-0.957439 51 H s
96
-0.749112 11 C s
78
-0.615443 9 C s
275
0.542048 43 H s
251
0.496960 31 H s
Vector 116 Occ=0.000000D+00 E= 2.467077D-01

MO Center= 9.7D-01, -2.2D+00, -1.2D+00, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------123
1.365313 14 C s
269
-0.991689 40 H s
132
0.921196 15 C s
255
-0.786585 33 H s
253
-0.762784 32 H s
133
-0.661183 15 C px
240
0.465406 27 N s
261
-0.453863 36 H s
51
-0.419563 6 C s
114
-0.417044 13 C s
Vector 117 Occ=0.000000D+00 E= 2.486717D-01
MO Center= 5.2D-01, 1.6D+00, -8.8D-02, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------273
1.051679 42 H s
78
0.766892 9 C s
60
-0.713403 7 C s
265
-0.669995 38 H s
89
-0.634036 10 C py
96
-0.622621 11 C s
277
0.620713 44 H s
271
0.612231 41 H s
231
0.603011 26 N s
70
-0.540380 8 C px
Vector 118 Occ=0.000000D+00 E= 2.588406D-01
MO Center= 6.5D-01, -2.3D+00, 1.1D+00, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------261
1.009709 36 H s
132
0.873798 15 C s
295
0.814974 53 H s
271
-0.739032 41 H s
204
-0.662445 23 O s
15
-0.653354 2 C s
24
-0.538417 3 C s
87
-0.466627 10 C s
25
-0.462405 3 C px
269
-0.418938 40 H s
Vector 119 Occ=0.000000D+00 E= 2.642227D-01
MO Center= 3.1D-01, 2.2D+00, 1.6D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------87
1.083337 10 C s
62
-0.838197 7 C py
69
0.807768 8 C s
281
-0.806808 46 H s
88
0.729648 10 C px
289
0.726755 50 H s
81
-0.701348 9 C pz
53
-0.655913 6 C py
285
-0.630598 48 H s
271
0.594346 41 H s
Vector 120 Occ=0.000000D+00 E= 2.719972D-01
MO Center= 1.0D+00, -1.4D+00, -1.0D+00, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------123
1.326828 14 C s
132
-0.961658 15 C s
271
0.864298 41 H s
253
-0.745130 32 H s
257
-0.683547 34 H s
24
-0.622321 3 C s
269
0.623054 40 H s
87
-0.600951 10 C s
51
0.543689 6 C s
255
-0.515806 33 H s
Vector 121 Occ=0.000000D+00 E= 2.806755D-01
MO Center= -6.7D-01, -3.0D-01, 1.1D+00, r^2= 1.6D+01

----- ------------ --------------60
0.898501 7 C s
293
0.749634 52 H s
277
0.657421 44 H s
291
0.561285 51 H s
204
0.497827 23 O s

----- ------------ --------------33
-0.769366 4 C s
281
-0.662165 46 H s
42
-0.646243 5 C s
263
0.521059 37 H s
78
-0.489627 9 C s
Vector 122 Occ=0.000000D+00 E= 2.825755D-01

MO Center= -1.1D-01, 6.6D+00, 1.5D+00, r^2= 7.7D+00
----- ------------ ------------------- ------------ --------------287
1.635169 49 H s
285
-1.375030 48 H s
97
1.057212 11 C px
99
-1.044687 11 C pz
289
-0.467242 50 H s
223
-0.388842 25 C px
225
0.319021 25 C pz
96
0.291092 11 C s
283
0.244483 47 H s
93
0.230722 11 C px
Vector 123 Occ=0.000000D+00 E= 2.861212D-01
MO Center= 9.9D-01, 1.5D+00, 3.0D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------273
-1.153178 42 H s
69
1.087523 8 C s
279
0.982550 45 H s
231
0.866506 26 N s
90
-0.691301 10 C pz
89
-0.652182 10 C py
70
0.486772 8 C px
295
0.432237 53 H s
233
-0.429129 26 N py
81
-0.421062 9 C pz
Vector 124 Occ=0.000000D+00 E= 2.909260D-01
MO Center= -3.2D-01, 1.1D+00, -3.5D-02, r^2= 2.2D+01
----- ------------ ------------------- ------------ --------------271
0.880369 41 H s
289
-0.834425 50 H s
283
0.779389 47 H s
69
0.677941 8 C s
96
0.649130 11 C s
231
-0.499737 26 N s
285
0.449295 48 H s
33
-0.443858 4 C s
98
-0.445159 11 C py
247
-0.440017 29 H s
Vector 125 Occ=0.000000D+00 E= 2.953853D-01
MO Center= -9.6D-01, -1.4D-01, 3.3D-01, r^2= 2.2D+01
----- ------------ ------------------- ------------ --------------289
0.835475 50 H s
283
-0.712935 47 H s
96
-0.706529 11 C s
123
0.655880 14 C s
249
0.631425 30 H s
87
0.595968 10 C s
251
0.567295 31 H s
106
-0.528852 12 C px
281
0.528648 46 H s
186
-0.485639 21 O s
Vector 126 Occ=0.000000D+00 E= 3.030951D-01
MO Center= 3.0D-01, 4.0D-01, -5.9D-01, r^2= 1.6D+01
----- ------------ ------------------- ------------ --------------271
1.175823 41 H s
135
0.790073 15 C pz
89
0.720210 10 C py
283
-0.642159 47 H s
263
-0.545056 37 H s
63
-0.517832 7 C pz
62
0.486524 7 C py
72
0.468038 8 C pz
105
-0.445608 12 C s
281
0.445283 46 H s
Vector 127 Occ=0.000000D+00 E= 3.046507D-01
MO Center= -1.0D+00, -7.8D-01, -5.7D-01, r^2= 1.3D+01

----- ------------ --------------275
0.828563 43 H s
251
-0.624792 31 H s
134
0.560658 15 C py
186
0.517803 21 O s
108
0.466271 12 C pz

----- ------------ --------------249
0.701125 30 H s
195
0.612911 22 O s
263
0.556407 37 H s
51
-0.471172 6 C s
52
0.454063 6 C px
Vector 128 Occ=0.000000D+00 E= 3.112947D-01

MO Center= -1.2D+00, -1.2D+00, -4.5D-01, r^2= 1.9D+01
----- ------------ ------------------- ------------ --------------105
1.324958 12 C s
247
-0.984464 29 H s
249
-0.983465 30 H s
123
-0.650218 14 C s
107
-0.621196 12 C py
51
0.532805 6 C s
88
-0.517062 10 C px
135
0.495351 15 C pz
295
-0.481534 53 H s
96
-0.470326 11 C s
Vector 129 Occ=0.000000D+00 E= 3.172714D-01
MO Center= 2.6D-01, -1.6D+00, -2.9D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------51
1.155689 6 C s
253
-0.816339 32 H s
257
0.792908 34 H s
78
0.785502 9 C s
24
0.741531 3 C s
293
0.719033 52 H s
60
-0.689307 7 C s
124
-0.631447 14 C px
247
0.609116 29 H s
105
-0.601613 12 C s
Vector 130 Occ=0.000000D+00 E= 3.206723D-01
MO Center= -1.7D-01, 1.6D-01, 2.3D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------78
1.365136 9 C s
51
0.912579 6 C s
90
0.894446 10 C pz
24
-0.862518 3 C s
295
0.839100 53 H s
60
-0.753453 7 C s
132
0.754884 15 C s
222
0.668062 25 C s
69
-0.628539 8 C s
80
-0.592442 9 C py
Vector 131 Occ=0.000000D+00 E= 3.249639D-01
MO Center= 8.1D-01, -2.7D+00, -5.3D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------257
1.584276 34 H s
124
-0.935870 14 C px
293
-0.920301 52 H s
33
0.881150 4 C s
105
0.548093 12 C s
60
0.499207 7 C s
123
-0.492130 14 C s
253
-0.491460 32 H s
263
0.478822 37 H s
15
-0.440781 2 C s
Vector 132 Occ=0.000000D+00 E= 3.294033D-01
MO Center= 3.2D-01, -1.8D-01, -2.8D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------87
0.970878 10 C s
132
0.868076 15 C s
255
-0.782151 33 H s
61
0.742227 7 C px
69
-0.716896 8 C s
81
-0.717198 9 C pz
124
-0.617785 14 C px
269
-0.482394 40 H s
60
0.475180 7 C s
195
-0.464591 22 O s
Vector 133 Occ=0.000000D+00 E= 3.415434D-01
MO Center= -4.1D-01, -1.2D+00, 1.8D-01, r^2= 1.9D+01

----- ------------ --------------222
0.938821 25 C s
263
-0.908647 37 H s
15
0.811485 2 C s
132
-0.737594 15 C s
269
0.629799 40 H s

----- ------------ --------------247
-0.926516 29 H s
255
-0.862554 33 H s
295
0.770838 53 H s
105
0.702491 12 C s
90
0.588098 10 C pz
Vector 134 Occ=0.000000D+00 E= 3.467883D-01

MO Center= 2.5D-03, 1.4D+00, 2.9D-01, r^2= 1.8D+01
----- ------------ ------------------- ------------ --------------222
1.067844 25 C s
78
-0.905932 9 C s
96
-0.862101 11 C s
98
0.834172 11 C py
54
0.755153 6 C pz
263
0.737944 37 H s
275
0.716328 43 H s
15
-0.658370 2 C s
62
0.646107 7 C py
53
0.641753 6 C py
Vector 135 Occ=0.000000D+00 E= 3.499606D-01
MO Center= 1.9D-02, -1.0D+00, 2.8D-01, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------222
1.325005 25 C s
105
0.715849 12 C s
259
0.713679 35 H s
123
0.702337 14 C s
114
-0.697650 13 C s
96
-0.634192 11 C s
44
-0.627507 5 C py
253
-0.629866 32 H s
98
0.602357 11 C py
126
0.600469 14 C pz
Vector 136 Occ=0.000000D+00 E= 3.538792D-01
MO Center= 6.5D-01, -1.4D+00, -2.2D-02, r^2= 2.1D+01
----- ------------ ------------------- ------------ --------------123
1.003962 14 C s
255
-1.004777 33 H s
222
-0.975373 25 C s
277
0.819381 44 H s
125
0.694497 14 C py
259
0.693673 35 H s
96
0.688868 11 C s
295
-0.679007 53 H s
253
0.651525 32 H s
98
-0.631579 11 C py
Vector 137 Occ=0.000000D+00 E= 3.598225D-01
MO Center= 8.7D-01, 8.0D-02, -2.3D-01, r^2= 2.5D+01
----- ------------ ------------------- ------------ --------------222
1.696876 25 C s
253
1.048440 32 H s
96
-0.790798 11 C s
132
-0.792452 15 C s
54
-0.715033 6 C pz
98
0.700107 11 C py
255
-0.633413 33 H s
99
0.588267 11 C pz
123
-0.547260 14 C s
126
-0.542446 14 C pz
Vector 138 Occ=0.000000D+00 E= 3.777630D-01
MO Center= -7.3D-03, -9.4D-01, 3.6D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------15
1.048298 2 C s
24
-0.840109 3 C s
263
-0.838016 37 H s
295
0.791397 53 H s
72
-0.767157 8 C pz
134
-0.693456 15 C py
43
0.688446 5 C px
269
-0.662568 40 H s
78
-0.617084 9 C s
277
0.611252 44 H s
Vector 139 Occ=0.000000D+00 E= 3.820856D-01
MO Center= -7.1D-01, -2.1D+00, 7.1D-03, r^2= 1.3D+01

----- ------------ --------------249
1.137272 30 H s
277
0.946021 44 H s
263
-0.811661 37 H s
259
-0.723890 35 H s
33
0.647919 4 C s

----- ------------ --------------132
0.994626 15 C s
114
0.808341 13 C s
123
-0.789838 14 C s
105
-0.689712 12 C s
106
-0.645505 12 C px
Vector 140 Occ=0.000000D+00 E= 3.895923D-01

MO Center= 4.4D-01, 1.1D+00, -6.6D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------132
1.820023 15 C s
71
1.404239 8 C py
53
-1.320601 6 C py
222
1.276772 25 C s
60
1.050901 7 C s
69
-1.032685 8 C s
135
1.018169 15 C pz
72
0.975933 8 C pz
51
-0.934421 6 C s
87
-0.731710 10 C s
Vector 141 Occ=0.000000D+00 E= 3.936563D-01
MO Center= 1.7D-01, -1.5D+00, 4.5D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------240
1.380025 27 N s
27
0.903920 3 C pz
24
-0.794820 3 C s
90
0.748429 10 C pz
42
-0.717967 5 C s
257
0.648662 34 H s
26
0.614153 3 C py
150
0.586104 17 O s
222
-0.576188 25 C s
69
0.531989 8 C s
Vector 142 Occ=0.000000D+00 E= 3.951328D-01
MO Center= 1.2D-01, 2.1D+00, -2.9D-01, r^2= 1.4D+01
----- ------------ ------------------- ------------ --------------69
1.549179 8 C s
168
-1.116824 19 O s
81
1.099953 9 C pz
223
-0.965863 25 C px
61
0.923889 7 C px
225
-0.916677 25 C pz
132
-0.856630 15 C s
89
-0.845977 10 C py
90
0.759895 10 C pz
134
-0.732472 15 C py
Vector 143 Occ=0.000000D+00 E= 4.050587D-01
MO Center= -1.5D+00, -3.3D+00, 3.3D-01, r^2= 1.2D+01
----- ------------ ------------------- ------------ --------------245
1.629551 28 H s
6
-1.383043 1 C s
247
-0.791938 29 H s
8
0.755297 1 C py
114
0.639020 13 C s
123
-0.630029 14 C s
69
-0.528012 8 C s
24
0.523398 3 C s
107
-0.490253 12 C py
126
-0.481969 14 C pz
Vector 144 Occ=0.000000D+00 E= 4.155795D-01
MO Center= -1.3D+00, -2.5D+00, -8.0D-02, r^2= 9.0D+00
----- ------------ ------------------- ------------ --------------15
1.176653 2 C s
249
-1.107950 30 H s
25
0.917989 3 C px
114
0.903868 13 C s
247
0.833450 29 H s
36
0.685724 4 C pz
106
0.624240 12 C px
108
-0.614290 12 C pz
105
0.610650 12 C s
107
0.602867 12 C py
Vector 145 Occ=0.000000D+00 E= 4.203121D-01
MO Center= 9.3D-02, 2.4D-01, -6.9D-02, r^2= 1.4D+01

----- ------------ --------------62
1.300936 7 C py
54
1.090784 6 C pz
63
0.798337 7 C pz
61
0.696217 7 C px
132
-0.661506 15 C s

----- ------------ --------------90
-1.304162 10 C pz
51
1.040001 6 C s
231
0.741597 26 N s
269
0.677268 40 H s
53
0.645191 6 C py
Vector 146 Occ=0.000000D+00 E= 4.344155D-01

MO Center= -6.7D-01, 3.8D-01, -2.5D-01, r^2= 1.5D+01
----- ------------ ------------------- ------------ --------------60
1.470987 7 C s
89
1.175891 10 C py
87
-1.030225 10 C s
159
-0.923334 18 O s
63
-0.860555 7 C pz
80
-0.859222 9 C py
62
0.843774 7 C py
72
-0.685622 8 C pz
53
-0.677831 6 C py
52
0.667753 6 C px
Vector 147 Occ=0.000000D+00 E= 4.374230D-01
MO Center= 7.1D-01, -8.6D-01, -8.8D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------114
1.620973 13 C s
60
1.003467 7 C s
133
-0.834874 15 C px
89
0.765478 10 C py
267
0.739747 39 H s
132
-0.693943 15 C s
78
0.664581 9 C s
80
-0.664773 9 C py
125
-0.644392 14 C py
43
0.614206 5 C px
Vector 148 Occ=0.000000D+00 E= 4.456866D-01
MO Center= -6.8D-01, -1.4D+00, -2.3D-01, r^2= 1.7D+01
----- ------------ ------------------- ------------ --------------114
1.545105 13 C s
60
-1.073027 7 C s
105
0.959662 12 C s
24
-0.859476 3 C s
293
0.847311 52 H s
89
-0.778222 10 C py
78
-0.743827 9 C s
125
-0.710326 14 C py
35
-0.684920 4 C py
80
0.686535 9 C py
Vector 149 Occ=0.000000D+00 E= 4.534464D-01
MO Center= -8.4D-01, -1.1D+00, 1.8D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------51
1.875126 6 C s
24
-1.325888 3 C s
60
-1.051833 7 C s
245
-0.960394 28 H s
78
-0.935678 9 C s
52
0.899786 6 C px
90
-0.894960 10 C pz
42
0.864238 5 C s
44
-0.836520 5 C py
62
0.837025 7 C py
Vector 150 Occ=0.000000D+00 E= 4.610701D-01
MO Center= 8.7D-01, -1.5D+00, -5.6D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------123
1.086181 14 C s
114
-0.979183 13 C s
42
0.942754 5 C s
116
0.881131 13 C py
54
-0.875410 6 C pz
133
-0.853238 15 C px
25
0.843483 3 C px
259
-0.846087 35 H s
117
0.829493 13 C pz
125
0.793526 14 C py
Vector 151 Occ=0.000000D+00 E= 4.734429D-01
MO Center= -2.4D-01, -2.2D+00, 1.2D+00, r^2= 1.2D+01

----- ------------ --------------18
1.085669 2 C pz
44
-0.980045 5 C py
7
0.815426 1 C px
42
0.677925 5 C s
24
-0.594757 3 C s

----- ------------ --------------26
-1.066656 3 C py
245
0.841041 28 H s
17
-0.711554 2 C py
261
-0.678188 36 H s
263
-0.585953 37 H s
Vector 152 Occ=0.000000D+00 E= 4.877595D-01

MO Center= -3.7D-01, 3.3D+00, 3.7D-01, r^2= 1.3D+01
----- ------------ ------------------- ------------ --------------87
2.722792 10 C s
168
-1.594306 19 O s
231
-1.499308 26 N s
223
-1.385920 25 C px
225
-1.347003 25 C pz
96
1.193148 11 C s
222
1.066651 25 C s
81
-1.019120 9 C pz
232
0.963759 26 N px
62
-0.932477 7 C py
Vector 153 Occ=0.000000D+00 E= 4.981764D-01
MO Center= -1.5D+00, -2.2D+00, 2.9D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------108
1.269424 12 C pz
36
1.166972 4 C pz
33
-1.152967 4 C s
51
-1.151616 6 C s
16
1.083936 2 C px
34
1.023387 4 C px
105
0.984406 12 C s
106
0.981993 12 C px
15
0.824246 2 C s
52
-0.798724 6 C px
Vector 154 Occ=0.000000D+00 E= 5.248635D-01
MO Center= 3.5D-02, -9.3D-01, 4.6D-01, r^2= 1.1D+01
----- ------------ ------------------- ------------ --------------51
-1.794304 6 C s
42
1.682130 5 C s
26
-1.514475 3 C py
43
1.377513 5 C px
69
1.124316 8 C s
52
-1.051987 6 C px
24
-0.920757 3 C s
72
0.909696 8 C pz
33
-0.844158 4 C s
70
-0.678640 8 C px
-----------------------------------------------------------write
read
awrite
aread
wait
-------------------calls:
6046
14
0
84630
84630
data(b): 3.17e+09 7.34e+06 0.00e+00 4.44e+10
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 = 0.07422511 y =
0.07591172 z = -0.04425226

-----------------17675.806270971611
-221.754271511888
461.644461279578
-221.754271511888
6320.536925705875
40.220613498872
461.644461279578
40.220613498872
19072.021027868708

-------------------------------------Atom
----------1 C
6
2 C
6
3 C
6
4 C
6
5 C
6
6 C
6
7 C
6
8 C
6
9 C
6
10 C
6
11 C
6
12 C
6
13 C
6
14 C
6
15 C
6
16 O
8
17 O
8
18 O
8
19 O
8
20 O
8
21 O
8
22 O
8
23 O
8
24 O
8
25 C
6
26 N
7
27 N
7
28 H
1
29 H
1
30 H
1
31 H
1
32 H
1
33 H
1
34 H
1
35 H
1
36 H
1
37 H
1
38 H
1
39 H
1
40 H
1
41 H
1
42 H
1
43 H
1
44 H
1
45 H
1
46 H
1
47 H
1
48 H
1
49 H
1
50 H
1
51 H
1
52 H
1
53 H
1
Charge
-----6.44
5.80
6.02
5.93
5.45
5.92
5.84
5.88
5.50
6.09
6.53
5.93
5.25
6.53
5.97
8.75
8.77
8.60
8.63
8.72
8.78
8.79
8.77
8.79
5.25
7.89
7.82
0.87
0.82
0.83
0.61
0.81
0.81
0.80
0.59
0.62
0.90
0.68
0.52
0.77
0.79
0.71
0.76
0.87
0.53
0.76
0.55
0.77
0.77
0.82
0.69
0.90
0.82
Shell Charges
------------------------------------------------------2.00 0.61 2.08 0.60 1.15
2.00 0.65 1.94 0.61 0.60
2.00 0.64 2.03 0.67 0.68
2.00 0.67 1.90 0.64 0.72
2.00 0.68 1.92 0.47 0.38
2.00 0.65 2.03 0.63 0.62
2.00 0.65 2.00 0.63 0.56
2.00 0.68 1.91 0.66 0.63
2.00 0.77 1.86 0.40 0.46
2.00 0.64 2.06 0.67 0.71
2.00 0.65 2.12 0.73 1.02
2.00 0.67 2.01 0.59 0.65
2.00 0.74 1.92 0.25 0.34
2.00 0.65 2.12 0.73 1.04
2.00 0.67 2.03 0.63 0.65
2.00 0.87 2.88 1.09 1.91
2.00 0.87 2.86 1.09 1.96
2.00 0.90 2.88 1.05 1.78
2.00 0.90 2.85 1.08 1.80
2.00 0.89 2.86 1.09 1.88
2.00 0.88 2.90 1.03 1.98
2.00 0.88 2.91 1.04 1.97
2.00 0.88 2.89 1.04 1.95
2.00 0.88 2.91 1.04 1.96
2.00 0.75 1.92 0.24 0.34
2.00 0.74 2.55 0.93 1.68
2.00 0.74 2.55 0.90 1.62
0.53 0.34
0.55 0.27
0.55 0.28
0.52 0.09
0.53 0.28
0.53 0.28
0.53 0.27
0.48 0.11
0.51 0.10
0.55 0.35
0.53 0.15
0.47 0.05
0.54 0.23
0.54 0.24
0.53 0.18
0.53 0.22
0.56 0.31
0.48 0.06
0.54 0.22
0.49 0.06
0.52 0.25
0.52 0.24
0.54 0.28
0.52 0.18
0.55 0.35
0.54 0.28

-----------------------------------------------L
0
x y z
- - 0 0 0
total
-----0.000000
open
---0.000000
nuclear
------208.000000
1
1
1
1 0 0
0 1 0
0 0 1
1.771460
6.848926
0.403614
0.000000
0.000000
0.000000
14.058351
11.642978
-6.760031
2
2
2
2
2
2
2
1
1
0
0
0
-149.428492
-1.884882
2.952557
-113.342426
12.126720
-119.555306
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
2096.850199
136.778903
-253.019162
8264.815940
46.476844
1376.902647
0
1
0
2
1
0
0
0
1
0
1
2
6046 records with
0 large values
Line search:
new step= 2.01
-------Step 10
No.
---1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
Tag
Charge
X
Y
Z
---------------- ---------- -------------- -------------- -------------C
6.0000
-1.71702650
-3.61377219
1.04112477
C
6.0000
-0.60045849
-3.39794039
1.99614939
C
6.0000
0.45387833
-2.49105467
1.27777987
C
6.0000
-2.36811089
-2.43375760
0.51089995
C
6.0000
-0.27833922
-1.22467878
0.88172305
C
6.0000
0.14553859
0.88627236
-0.22476170
C
6.0000
0.22661349
2.05159421
0.75815340
C
6.0000
1.04707211
1.14321829
-1.41842910
C
6.0000
0.13514593
3.45972355
-1.34104952
C
6.0000
-0.24110978
3.35512806
0.10839436
C
6.0000
0.05892586
6.81095506
1.62016528
C
6.0000
-3.28527835
-2.69637187
-0.65742043
C
6.0000
2.05084430
-3.15525059
-0.50736997
C
6.0000
2.29421196
-4.19997055
-1.56249829
C
6.0000
1.08520431
0.11854679
-2.53919218
O
8.0000
0.68158914
-0.26788725
0.36068186
O
8.0000
-1.27872181
-1.41862711
-0.06202020
O
8.0000
0.58360909
2.51316828
-2.01627670
O
8.0000
-1.37420081
5.78890501
-0.01491606
O
8.0000
2.87435347
-2.23576155
-0.31477662
O
8.0000
-4.13735882
-1.58329248
-0.98328630
O
8.0000
2.31763637
-0.56813596
-2.52744615
O
8.0000
-0.01356553
-4.67483668
2.32525311
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
O
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
8.0000
6.0000
7.0000
7.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.57306671
-0.42089616
0.25115501
0.90976552
-2.24340979
-3.93502436
-2.68624024
-3.74323007
2.28347051
1.51960699
3.25137908
0.19345226
0.90542814
-0.83527680
-0.02834168
2.60731897
0.24838182
1.06135651
2.04761425
-0.87855087
-0.70526797
2.03207041
-0.38892421
1.06444480
0.31619343
-0.74960123
0.91202094
-1.33007147
-2.84821298
1.28568869
2.27074436
5.68826919
4.50777931
-3.25969776
-4.54832083
-3.52324010
-2.94237372
-0.75982528
-5.19054533
-4.15960176
-4.01733052
-3.91660479
-4.61461422
-2.91285467
4.38639029
-0.97636085
-0.56145477
0.63540795
1.38913519
0.70646263
-0.76363944
1.46883858
1.85737962
4.36801250
7.65694354
7.12502737
6.54536958
3.38755203
-1.71804983
-2.21515552
Atomic Mass
----------C
O
N
H
12.000000
15.994910
14.003070
1.007825
2823.7328037764

---------------------------X
Y
Z
---------------- ---------------- ---------------16.6508943034
11.0412848826
-6.9165075527
NWChem SCF Module
-----------------
ao basis
functions
atoms
closed shells
open shells
charge
wavefunction
= "ao basis"
= 295
=
53
= 104
=
0
= 0.00
= RHF
1.15684696
0.75508846
0.81558254
0.14349522
1.06564386
-0.42712084
-1.51985648
-0.76512228
-1.12603149
-2.31831759
-2.02466154
-0.13461205
2.62806645
2.95815567
-1.86285779
-1.71643827
-2.46394613
-3.48406453
-1.11378433
-0.52863284
1.77378645
1.38712491
1.62435869
1.37991207
0.99642138
2.26766464
2.22705900
0.09866916
1.20160961
1.91834849
input vectors
output vectors
use symmetry
symmetry adapt
=
=
=
=
./NoName.movecs
./NoName.movecs
F
F

-----------------------------------------------------------------------------Tag
Description
---------------- ------------------------------ ------ --------------------C
6-31G
5
9 3s2p
O
6-31G
5
9 3s2p
N
6-31G
5
9 3s2p
H
6-31G
2
2 2s
12727.8s
12728.0s

:
1.000E-04
30
1.000E-07
---------------------------------------------Integral file
= ./NoName.aoints.0
= 65536
=
0
=
16
64

iter
energy
gnorm
gmax
time
----- ------------------- --------- --------- -------1
-1402.8185679355 3.71D-01 2.58D-02 3745.7
2
-1402.8344068347 2.21D-02 2.89D-03 3758.4
3
-1402.8344794110 1.69D-04 3.71D-05 3782.8
0:Terminate signal was sent, status=: 15
(rank:0 hostname:emsim4 pid:3682):ARMCI DASSERT fail. ../../ga-5-2/armci/src/com
mon/signaltrap.c:SigTermHandler():472 cond:0

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argument 1 = NoName.

Northwest Computational Chemistry Package (NWChem) 6.3

NWChem Input Module

Scaling coordinates for geometry "geometry" by 1.889725989

but too far?

Geometry "geometry" -> ""

Effective nuclear repulsion energy (a.u.)

XYZ format geometry

Summary of "ao basis" -> "" (spherical)

NWChem Geometry Optimization

Variables with the same non-blank name are constrained to be equal

Effective nuclear repulsion energy (a.u.)

Nuclear Dipole moment (a.u.)

Basis "ao basis" -> "ao basis" (spherical)

Summary of "ao basis" -> "ao basis" (spherical)

Summary of "ao basis" -> "ao basis" (spherical)

Forming initial guess at

Superposition of Atomic Density Guess

Non-variational initial energy

Starting SCF solution at

---------------------------------------------Quadratically convergent ROHF

#quartets = 3.708D+07 #integrals = 2.176D+08 #direct = 0.0% #cached =100.0%

One-electron energy = -7717.761549665279

MO Center= -2.3D-01, 1.4D-01, -1.7D-01, r^2= 1.3D+01

Vector 100 Occ=2.000000D+00 E=-3.653289D-01

Vector 105 Occ=0.000000D+00 E=-4.789901D-02

Vector 111 Occ=0.000000D+00 E= 1.639171D-01

Vector 117 Occ=0.000000D+00 E= 2.434184D-01

Vector 123 Occ=0.000000D+00 E= 2.800542D-01

Vector 129 Occ=0.000000D+00 E= 3.235851D-01

Vector 135 Occ=0.000000D+00 E= 3.641112D-01

Vector 141 Occ=0.000000D+00 E= 4.166793D-01

Vector 147 Occ=0.000000D+00 E= 4.741174D-01

moments of inertia (a.u.)

Mulliken analysis of the total density

Multipole analysis of the density wrt the origin

Parallel integral file used

6643 records with

NWChem Gradients Module

RHF ENERGY GRADIENTS

---------------------------------------| Time | 1-e(secs) | 2-e(secs) |

large step in mode

99 eval= 6.6D-02 step= 5.5D-01

Summary of "ao basis" -> "ao basis" (spherical)

Forming initial guess at

Loading old vectors from job with title :

Starting SCF solution at

---------------------------------------------Quadratically convergent ROHF

Maximum no. of iterations :

#quartets = 3.380D+07 #integrals = 1.965D+08 #direct = 0.0% #cached =100.0%

Time for solution =

MO Center= 2.9D-01, 3.9D+00, 7.5D-01, r^2= 1.3D+01

MO Center= -2.2D-01, 1.2D+00, -4.2D-01, r^2= 1.2D+01

MO Center= 2.7D-01, 1.6D+00, -1.2D-01, r^2= 2.0D+01

Bfn. Coefficient Atom+Function

Bfn. Coefficient Atom+Function

Bfn. Coefficient Atom+Function

Bfn. Coefficient Atom+Function

Vector 100 Occ=2.000000D+00 E=-3.911746D-01

Bfn. Coefficient Atom+Function

Bfn. Coefficient Atom+Function

Vector 105 Occ=0.000000D+00 E=-4.134062D-02

----- ------------ --------------261