WebMO Job Summary

324387: C5H3N4F 6-fluoro-9H-purine, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C5H3FN4
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -511.343393858 Hartree
Dipole Moment 4.8722 Debye
Server class (325795)
CPU time 627.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.3681167 0.07899187044
b 1.5467629 0.05159445672
c 0.9356393 0.03120956765

Partial Charges

Atom Symbol Charge
1 C 0.183040  
2 N -0.387895  
3 C 0.347299  
4 C 0.412858  
5 C 0.165851  
6 N -0.346530  
7 C 0.202959  
8 N -0.426278  
9 H 0.126415  
10 H 0.269803  
11 N -0.370510  
12 F -0.293857  
13 H 0.116846  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -24.71271
2 - 2 - -14.40419
3 - 2 - -14.34099
4 - 2 - -14.3358
5 - 2 - -14.335
6 - 2 - -10.31995
7 - 2 - -10.27418
8 - 2 - -10.27347
9 - 2 - -10.26139
10 - 2 - -10.23179
11 - 2 - -1.25848
12 - 2 - -1.06709
13 - 2 - -1.00613
14 - 2 - -0.93439
15 - 2 - -0.90334
16 - 2 - -0.80386
17 - 2 - -0.70154
18 - 2 - -0.6865
19 - 2 - -0.65864
20 - 2 - -0.61569
21 - 2 - -0.57983
22 - 2 - -0.54019
23 - 2 - -0.51301
24 - 2 - -0.50868
25 - 2 - -0.49247
26 - 2 - -0.47861
27 - 2 - -0.45853
28 - 2 - -0.4203
29 - 2 - -0.41361
30 - 2 - -0.35485
31 - 2 - -0.34877
32 - 2 - -0.31628
33 - 2 - -0.30457
34 - 2 - -0.28709
35 - 2 - -0.27377
36 - 0 - -0.06266
37 - 0 - -0.03295
38 - 0 - -0.01763
39 - 0 - 0.00296
40 - 0 - 0.01126
41 - 0 - 0.02051
42 - 0 - 0.02761
43 - 0 - 0.03851
44 - 0 - 0.04769
45 - 0 - 0.05933
46 - 0 - 0.06628
47 - 0 - 0.07277
48 - 0 - 0.07906
49 - 0 - 0.09024
50 - 0 - 0.09463
51 - 0 - 0.11596
52 - 0 - 0.12326
53 - 0 - 0.12547
54 - 0 - 0.12737
55 - 0 - 0.13161
56 - 0 - 0.14794
57 - 0 - 0.15077
58 - 0 - 0.1567
59 - 0 - 0.16332
60 - 0 - 0.16523
61 - 0 - 0.17684
62 - 0 - 0.18359
63 - 0 - 0.19212
64 - 0 - 0.19614
65 - 0 - 0.19926
66 - 0 - 0.208
67 - 0 - 0.22434
68 - 0 - 0.22548
69 - 0 - 0.22766
70 - 0 - 0.23064
71 - 0 - 0.23683
72 - 0 - 0.24754
73 - 0 - 0.24845
74 - 0 - 0.25071
75 - 0 - 0.25672
76 - 0 - 0.27067
77 - 0 - 0.27604
78 - 0 - 0.28125
79 - 0 - 0.29701
80 - 0 - 0.31412
81 - 0 - 0.33161
82 - 0 - 0.33275
83 - 0 - 0.33614
84 - 0 - 0.35261
85 - 0 - 0.3621
86 - 0 - 0.38127
87 - 0 - 0.38657
88 - 0 - 0.40811
89 - 0 - 0.42604
90 - 0 - 0.45524
91 - 0 - 0.46745
92 - 0 - 0.47904
93 - 0 - 0.49993
94 - 0 - 0.51223
95 - 0 - 0.53068
96 - 0 - 0.53536
97 - 0 - 0.55284
98 - 0 - 0.55416
99 - 0 - 0.56751
100 - 0 - 0.57288
101 - 0 - 0.60058
102 - 0 - 0.60233
103 - 0 - 0.63942
104 - 0 - 0.65471
105 - 0 - 0.65993
106 - 0 - 0.67248
107 - 0 - 0.67688
108 - 0 - 0.68815
109 - 0 - 0.69831
110 - 0 - 0.71628
111 - 0 - 0.73674
112 - 0 - 0.75373
113 - 0 - 0.75526
114 - 0 - 0.76947
115 - 0 - 0.78604
116 - 0 - 0.78939
117 - 0 - 0.79242
118 - 0 - 0.80045
119 - 0 - 0.82334
120 - 0 - 0.82365
121 - 0 - 0.84434
122 - 0 - 0.85055
123 - 0 - 0.86124
124 - 0 - 0.87535
125 - 0 - 0.88235
126 - 0 - 0.883
127 - 0 - 0.90586
128 - 0 - 0.91386
129 - 0 - 0.92512
130 - 0 - 0.93052
131 - 0 - 0.94687
132 - 0 - 0.95572
133 - 0 - 0.95853
134 - 0 - 0.97674
135 - 0 - 1.02106
136 - 0 - 1.03161
137 - 0 - 1.06312
138 - 0 - 1.10706
139 - 0 - 1.16936
140 - 0 - 1.18781
141 - 0 - 1.20261
142 - 0 - 1.22847
143 - 0 - 1.22908
144 - 0 - 1.28468
145 - 0 - 1.32569
146 - 0 - 1.32705
147 - 0 - 1.33505
148 - 0 - 1.34538
149 - 0 - 1.35313
150 - 0 - 1.36833
151 - 0 - 1.386
152 - 0 - 1.39565
153 - 0 - 1.43369
154 - 0 - 1.44963
155 - 0 - 1.48528
156 - 0 - 1.48658
157 - 0 - 1.50342
158 - 0 - 1.51185
159 - 0 - 1.53052
160 - 0 - 1.53814
161 - 0 - 1.53839
162 - 0 - 1.5553
163 - 0 - 1.57251
164 - 0 - 1.59828
165 - 0 - 1.67206
166 - 0 - 1.7079
167 - 0 - 1.72752
168 - 0 - 1.76911
169 - 0 - 1.82773
170 - 0 - 1.82922
171 - 0 - 1.84001
172 - 0 - 1.8667
173 - 0 - 1.90728
174 - 0 - 1.91251
175 - 0 - 1.92273
176 - 0 - 1.96957
177 - 0 - 1.97673
178 - 0 - 2.0211
179 - 0 - 2.05837
180 - 0 - 2.07089
181 - 0 - 2.10739
182 - 0 - 2.15735
183 - 0 - 2.19087
184 - 0 - 2.19861
185 - 0 - 2.29377
186 - 0 - 2.38587
187 - 0 - 2.38829
188 - 0 - 2.46709
189 - 0 - 2.50398
190 - 0 - 2.557
191 - 0 - 2.58218
192 - 0 - 2.59955
193 - 0 - 2.73189
194 - 0 - 2.77648
195 - 0 - 2.78636
196 - 0 - 2.79135
197 - 0 - 2.80634
198 - 0 - 2.81201
199 - 0 - 2.85819
200 - 0 - 2.85962
201 - 0 - 2.94586
202 - 0 - 2.95044
203 - 0 - 3.05094
204 - 0 - 3.12177
205 - 0 - 3.13477
206 - 0 - 3.16495
207 - 0 - 3.25222
208 - 0 - 3.25708
209 - 0 - 3.28062
210 - 0 - 3.31439
211 - 0 - 3.32919
212 - 0 - 3.33866
213 - 0 - 3.36784
214 - 0 - 3.3956
215 - 0 - 3.3983
216 - 0 - 3.40729
217 - 0 - 3.44153
218 - 0 - 3.45805
219 - 0 - 3.46042
220 - 0 - 3.52002
221 - 0 - 3.53812
222 - 0 - 3.56573
223 - 0 - 3.57166
224 - 0 - 3.5747
225 - 0 - 3.61103
226 - 0 - 3.61272
227 - 0 - 3.68611
228 - 0 - 3.72119
229 - 0 - 3.77228
230 - 0 - 3.77875
231 - 0 - 3.84789
232 - 0 - 3.86109
233 - 0 - 3.89858
234 - 0 - 3.90267
235 - 0 - 3.93034
236 - 0 - 3.95037
237 - 0 - 3.95345
238 - 0 - 3.96717
239 - 0 - 3.98632
240 - 0 - 4.05161
241 - 0 - 4.2341
242 - 0 - 4.43377
243 - 0 - 4.51957
244 - 0 - 4.59896
245 - 0 - 4.72512
246 - 0 - 4.87263
247 - 0 - 4.91523
248 - 0 - 4.95084
249 - 0 - 4.96031
250 - 0 - 4.98379
251 - 0 - 4.98717
252 - 0 - 5.01093
253 - 0 - 5.03847
254 - 0 - 5.07669
255 - 0 - 5.08715
256 - 0 - 5.12411
257 - 0 - 5.12944
258 - 0 - 5.1537
259 - 0 - 5.15665
260 - 0 - 5.19689
261 - 0 - 5.28772
262 - 0 - 5.31479
263 - 0 - 5.3557
264 - 0 - 5.44435
265 - 0 - 5.52599
266 - 0 - 5.56191
267 - 0 - 5.60265
268 - 0 - 5.68153
269 - 0 - 5.74697
270 - 0 - 5.80583
271 - 0 - 6.30998
272 - 0 - 6.47183
273 - 0 - 6.80357
274 - 0 - 9.07612
275 - 0 - 9.13693
276 - 0 - 9.25768
277 - 0 - 9.52288
278 - 0 - 9.72532
279 - 0 - 23.86647
280 - 0 - 23.99403
281 - 0 - 24.07986
282 - 0 - 24.11059
283 - 0 - 24.14293
284 - 0 - 35.58335
285 - 0 - 35.66631
286 - 0 - 35.69678
287 - 0 - 35.78603
288 - 0 - 66.83978
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.28860  
2 N -0.52166  
3 C 0.66088  
4 C -0.01185  
5 C 0.37174  
6 N -0.55906  
7 C 0.25791  
8 N -0.46764  
9 H 0.20068  
10 H 0.42446  
11 N -0.50283  
12 F -0.32437  
13 H 0.18313  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999381628 - -10.134772563
2 C1 Val(2S) 0.882753156 - -0.192012988
3 C1 Ryd(3S) 0.002754410 - 0.827324190
4 C1 Ryd(4S) 0.000072799 - 1.482717143
5 C1 Ryd(5S) 0.000013264 - 21.527436347
6 C1 Val(2p) 0.858603817 - -0.029574612
7 C1 Ryd(4p) 0.015702169 - 0.868772805
8 C1 Ryd(3p) 0.000713685 - 0.331077566
9 C1 Ryd(5p) 0.000168402 - 3.082333995
10 C1 Val(2p) 1.060530459 - -0.085689554
11 C1 Ryd(4p) 0.006939172 - 1.027287851
12 C1 Ryd(3p) 0.000414601 - 0.362977081
13 C1 Ryd(5p) 0.000079766 - 3.176151707
14 C1 Val(2p) 0.875272265 - -0.145257321
15 C1 Ryd(4p) 0.001411190 - 0.562841313
16 C1 Ryd(3p) 0.000193510 - 0.248108071
17 C1 Ryd(5p) 0.000137529 - 2.655034748
18 C1 Ryd(3d) 0.001183394 - 2.398929724
19 C1 Ryd(4d) 0.000296153 - 3.091181617
20 C1 Ryd(3d) 0.000814156 - 2.011818569
21 C1 Ryd(4d) 0.000063741 - 2.487283919
22 C1 Ryd(3d) 0.000618553 - 1.861513368
23 C1 Ryd(4d) 0.000171586 - 2.359756541
24 C1 Ryd(3d) 0.001502216 - 2.461942850
25 C1 Ryd(4d) 0.000342531 - 3.112903281
26 C1 Ryd(3d) 0.001084460 - 2.233226228
27 C1 Ryd(4d) 0.000177496 - 2.840746486
28 N2 Cor(1S) 1.999283681 - -14.148777810
29 N2 Val(2S) 1.380634673 - -0.543909726
30 N2 Ryd(4S) 0.001832458 - 1.659116816
31 N2 Ryd(3S) 0.000298000 - 1.039064264
32 N2 Ryd(5S) 0.000001434 - 35.282713106
33 N2 Val(2p) 1.632264431 - -0.240566541
34 N2 Ryd(3p) 0.005881472 - 0.763602266
35 N2 Ryd(4p) 0.000147477 - 0.770392466
36 N2 Ryd(5p) 0.000040354 - 4.330932016
37 N2 Val(2p) 1.233499955 - -0.201564695
38 N2 Ryd(4p) 0.002877316 - 1.279374824
39 N2 Ryd(3p) 0.000429621 - 0.770396363
40 N2 Ryd(5p) 0.000098125 - 4.763877922
41 N2 Val(2p) 1.241562041 - -0.211105812
42 N2 Ryd(4p) 0.000487788 - 0.608280345
43 N2 Ryd(3p) 0.000165703 - 0.589861142
44 N2 Ryd(5p) 0.000008657 - 3.826744262
45 N2 Ryd(3d) 0.005376338 - 2.088402146
46 N2 Ryd(4d) 0.000170104 - 5.198078233
47 N2 Ryd(3d) 0.004407006 - 1.266585823
48 N2 Ryd(4d) 0.000018562 - 4.924631908
49 N2 Ryd(3d) 0.000570446 - 1.358833365
50 N2 Ryd(4d) 0.000120013 - 4.989785402
51 N2 Ryd(3d) 0.006228906 - 1.739430718
52 N2 Ryd(4d) 0.000308859 - 5.204516811
53 N2 Ryd(3d) 0.004930366 - 1.481271641
54 N2 Ryd(4d) 0.000017255 - 4.973405713
55 C3 Cor(1S) 1.998532008 - -10.197746123
56 C3 Val(2S) 0.776469391 - -0.158722422
57 C3 Ryd(3S) 0.002450878 - 1.460412643
58 C3 Ryd(4S) 0.000105779 - 6.233242091
59 C3 Ryd(5S) 0.000036432 - 14.606186848
60 C3 Val(2p) 0.844524380 - -0.077752016
61 C3 Ryd(4p) 0.010076072 - 1.516920336
62 C3 Ryd(3p) 0.000889763 - 0.671952504
63 C3 Ryd(5p) 0.000463909 - 2.262704128
64 C3 Val(2p) 0.793539856 - -0.069356132
65 C3 Ryd(4p) 0.006858191 - 1.323363577
66 C3 Ryd(3p) 0.000409827 - 0.476673907
67 C3 Ryd(5p) 0.000267618 - 2.545701123
68 C3 Val(2p) 0.892666298 - -0.159078046
69 C3 Ryd(4p) 0.001328183 - 0.761898334
70 C3 Ryd(3p) 0.000593384 - 0.302846455
71 C3 Ryd(5p) 0.000271420 - 2.525579992
72 C3 Ryd(3d) 0.001807072 - 2.561910832
73 C3 Ryd(4d) 0.000550993 - 3.564720371
74 C3 Ryd(3d) 0.001285572 - 1.949692486
75 C3 Ryd(4d) 0.000129815 - 2.455405890
76 C3 Ryd(3d) 0.001633769 - 1.974740688
77 C3 Ryd(4d) 0.000107333 - 2.450043448
78 C3 Ryd(3d) 0.001797875 - 2.652391088
79 C3 Ryd(4d) 0.000366489 - 3.227249964
80 C3 Ryd(3d) 0.001284977 - 2.454844208
81 C3 Ryd(4d) 0.000671803 - 2.855669968
82 C4 Cor(1S) 1.998736829 - -10.093686303
83 C4 Val(2S) 0.856897084 - -0.162875045
84 C4 Ryd(4S) 0.002681355 - 1.221449353
85 C4 Ryd(3S) 0.000066267 - 0.943383707
86 C4 Ryd(5S) 0.000013627 - 21.075772961
87 C4 Val(2p) 1.083277704 - -0.107285980
88 C4 Ryd(4p) 0.004463663 - 1.704385340
89 C4 Ryd(3p) 0.000353133 - 0.643161722
90 C4 Ryd(5p) 0.000176876 - 3.114943822
91 C4 Val(2p) 0.969512813 - -0.087918908
92 C4 Ryd(4p) 0.006658889 - 1.350369315
93 C4 Ryd(3p) 0.000564660 - 0.465431535
94 C4 Ryd(5p) 0.000196650 - 3.191016857
95 C4 Val(2p) 1.079986746 - -0.149199637
96 C4 Ryd(4p) 0.000879911 - 0.623111782
97 C4 Ryd(3p) 0.000356393 - 0.321078626
98 C4 Ryd(5p) 0.000119500 - 2.727078017
99 C4 Ryd(3d) 0.001046463 - 2.380474860
100 C4 Ryd(4d) 0.000632832 - 3.890791686
101 C4 Ryd(3d) 0.000648300 - 1.373446817
102 C4 Ryd(4d) 0.000107972 - 3.212092060
103 C4 Ryd(3d) 0.001058654 - 1.392991330
104 C4 Ryd(4d) 0.000166462 - 3.178532301
105 C4 Ryd(3d) 0.000978081 - 2.264388007
106 C4 Ryd(4d) 0.000697963 - 3.779800735
107 C4 Ryd(3d) 0.001458816 - 2.471901228
108 C4 Ryd(4d) 0.000113715 - 3.583773681
109 C5 Cor(1S) 1.998983733 - -10.138786793
110 C5 Val(2S) 0.786699733 - -0.144730792
111 C5 Ryd(3S) 0.003308225 - 1.097588704
112 C5 Ryd(4S) 0.000143689 - 2.659348110
113 C5 Ryd(5S) 0.000020832 - 19.163822782
114 C5 Val(2p) 0.888748975 - -0.082966239
115 C5 Ryd(4p) 0.006302658 - 1.096479554
116 C5 Ryd(3p) 0.000491314 - 0.468064585
117 C5 Ryd(5p) 0.000155595 - 3.165842418
118 C5 Val(2p) 0.964556490 - -0.074270363
119 C5 Ryd(4p) 0.008019380 - 1.312374578
120 C5 Ryd(3p) 0.000851654 - 0.441766960
121 C5 Ryd(5p) 0.000195242 - 2.997383117
122 C5 Val(2p) 0.961249064 - -0.156397924
123 C5 Ryd(4p) 0.001327118 - 0.598134325
124 C5 Ryd(3p) 0.000505081 - 0.287587500
125 C5 Ryd(5p) 0.000158955 - 2.701467769
126 C5 Ryd(3d) 0.000805088 - 2.600239983
127 C5 Ryd(4d) 0.000683942 - 3.525989192
128 C5 Ryd(3d) 0.000781679 - 2.096020365
129 C5 Ryd(4d) 0.000189771 - 2.389816249
130 C5 Ryd(3d) 0.000834267 - 2.096526181
131 C5 Ryd(4d) 0.000165134 - 2.552512991
132 C5 Ryd(3d) 0.000764878 - 2.417167276
133 C5 Ryd(4d) 0.000793980 - 3.511818521
134 C5 Ryd(3d) 0.000991464 - 2.552341175
135 C5 Ryd(4d) 0.000536600 - 3.109554851
136 N6 Cor(1S) 1.999293453 - -14.228653881
137 N6 Val(2S) 1.251322965 - -0.584446178
138 N6 Ryd(4S) 0.000777730 - 1.590277427
139 N6 Ryd(3S) 0.000270600 - 1.134407448
140 N6 Ryd(5S) 0.000001188 - 35.087787584
141 N6 Val(2p) 1.370276089 - -0.303202428
142 N6 Ryd(4p) 0.002798636 - 1.028243183
143 N6 Ryd(3p) 0.000475395 - 0.662678429
144 N6 Ryd(5p) 0.000034295 - 4.560203478
145 N6 Val(2p) 1.317844667 - -0.295497045
146 N6 Ryd(4p) 0.003015307 - 0.907637950
147 N6 Ryd(3p) 0.000456748 - 0.838213162
148 N6 Ryd(5p) 0.000049668 - 4.550556996
149 N6 Val(2p) 1.602737779 - -0.306558836
150 N6 Ryd(3p) 0.002281257 - 0.424898824
151 N6 Ryd(4p) 0.000311933 - 0.622149088
152 N6 Ryd(5p) 0.000007361 - 3.782804390
153 N6 Ryd(3d) 0.001431940 - 1.878925885
154 N6 Ryd(4d) 0.000277152 - 5.137418148
155 N6 Ryd(3d) 0.000634764 - 1.334353917
156 N6 Ryd(4d) 0.000032699 - 4.736283026
157 N6 Ryd(3d) 0.000452499 - 1.362777457
158 N6 Ryd(4d) 0.000053805 - 4.763492037
159 N6 Ryd(3d) 0.001649170 - 1.933576716
160 N6 Ryd(4d) 0.000136620 - 5.091539016
161 N6 Ryd(3d) 0.002389879 - 1.615451010
162 N6 Ryd(4d) 0.000041458 - 4.873238659
163 C7 Cor(1S) 1.999375239 - -10.146073513
164 C7 Val(2S) 0.890310287 - -0.211897322
165 C7 Ryd(3S) 0.002994448 - 0.756014067
166 C7 Ryd(4S) 0.000153687 - 1.326558383
167 C7 Ryd(5S) 0.000013041 - 21.823167659
168 C7 Val(2p) 1.012682418 - -0.090976751
169 C7 Ryd(4p) 0.007309809 - 1.036263435
170 C7 Ryd(3p) 0.000777624 - 0.344037858
171 C7 Ryd(5p) 0.000146538 - 2.998362586
172 C7 Val(2p) 0.870579192 - -0.070660995
173 C7 Ryd(4p) 0.008446823 - 0.907218193
174 C7 Ryd(3p) 0.000433601 - 0.316932713
175 C7 Ryd(5p) 0.000178921 - 3.043362658
176 C7 Val(2p) 0.938907075 - -0.165754258
177 C7 Ryd(4p) 0.002789175 - 0.551688718
178 C7 Ryd(3p) 0.000390408 - 0.220569662
179 C7 Ryd(5p) 0.000214408 - 2.616101967
180 C7 Ryd(3d) 0.001230836 - 2.548347904
181 C7 Ryd(4d) 0.000516107 - 3.065916475
182 C7 Ryd(3d) 0.000925637 - 1.931718397
183 C7 Ryd(4d) 0.000122272 - 2.362217979
184 C7 Ryd(3d) 0.000604407 - 1.933310272
185 C7 Ryd(4d) 0.000108240 - 2.362746337
186 C7 Ryd(3d) 0.001323380 - 2.365327730
187 C7 Ryd(4d) 0.000146826 - 2.988700349
188 C7 Ryd(3d) 0.001196537 - 2.242026037
189 C7 Ryd(4d) 0.000211261 - 2.778959051
190 N8 Cor(1S) 1.999415244 - -14.141305956
191 N8 Val(2S) 1.408587184 - -0.551022974
192 N8 Ryd(4S) 0.002747261 - 1.758023679
193 N8 Ryd(3S) 0.000200471 - 1.074016684
194 N8 Ryd(5S) 0.000000991 - 35.320642097
195 N8 Val(2p) 1.240651601 - -0.189219546
196 N8 Ryd(4p) 0.004103681 - 1.028131670
197 N8 Ryd(3p) 0.000308686 - 0.924135950
198 N8 Ryd(5p) 0.000069056 - 4.722854017
199 N8 Val(2p) 1.549824507 - -0.222431709
200 N8 Ryd(3p) 0.004460353 - 0.673657981
201 N8 Ryd(4p) 0.000189867 - 0.773017639
202 N8 Ryd(5p) 0.000061508 - 4.436945748
203 N8 Val(2p) 1.232191756 - -0.201569109
204 N8 Ryd(3p) 0.000882627 - 0.588145116
205 N8 Ryd(4p) 0.000198018 - 0.627940199
206 N8 Ryd(5p) 0.000009911 - 3.852395032
207 N8 Ryd(3d) 0.006094880 - 1.900752948
208 N8 Ryd(4d) 0.000223588 - 5.191548336
209 N8 Ryd(3d) 0.001297873 - 1.324123756
210 N8 Ryd(4d) 0.000129129 - 4.939951309
211 N8 Ryd(3d) 0.004249724 - 1.316173129
212 N8 Ryd(4d) 0.000045508 - 4.942305389
213 N8 Ryd(3d) 0.005019572 - 1.883572057
214 N8 Ryd(4d) 0.000202291 - 5.183532086
215 N8 Ryd(3d) 0.006447545 - 1.493054117
216 N8 Ryd(4d) 0.000023048 - 4.964274268
217 H9 Val(1S) 0.798273701 - -0.018781203
218 H9 Ryd(2S) 0.000271013 - 0.948620712
219 H9 Ryd(3S) 0.000155554 - 1.834038596
220 H9 Ryd(2p) 0.000247005 - 2.690147159
221 H9 Ryd(2p) 0.000210170 - 2.566539591
222 H9 Ryd(2p) 0.000160895 - 1.873136490
223 H10 Val(1S) 0.573302175 - 0.043380990
224 H10 Ryd(2S) 0.000703310 - 1.456915072
225 H10 Ryd(3S) 0.000368216 - 1.755870459
226 H10 Ryd(2p) 0.000253616 - 2.841747698
227 H10 Ryd(2p) 0.000221370 - 2.625626023
228 H10 Ryd(2p) 0.000691801 - 1.928590978
229 N11 Cor(1S) 1.999331211 - -14.146017063
230 N11 Val(2S) 1.379984871 - -0.543945440
231 N11 Ryd(4S) 0.002278109 - 1.559568018
232 N11 Ryd(3S) 0.000292239 - 1.129495884
233 N11 Ryd(5S) 0.000001459 - 35.293814583
234 N11 Val(2p) 1.415767221 - -0.221813900
235 N11 Ryd(4p) 0.006721773 - 0.928070558
236 N11 Ryd(3p) 0.000253395 - 0.882319070
237 N11 Ryd(5p) 0.000068236 - 4.542011569
238 N11 Val(2p) 1.443470906 - -0.220171200
239 N11 Ryd(4p) 0.003645779 - 0.890248202
240 N11 Ryd(3p) 0.000317052 - 0.847154570
241 N11 Ryd(5p) 0.000077064 - 4.461237547
242 N11 Val(2p) 1.228037564 - -0.211025501
243 N11 Ryd(3p) 0.000580488 - 0.584433199
244 N11 Ryd(4p) 0.000158624 - 0.650861562
245 N11 Ryd(5p) 0.000008216 - 3.842419306
246 N11 Ryd(3d) 0.005686641 - 1.608738260
247 N11 Ryd(4d) 0.000324641 - 5.195535039
248 N11 Ryd(3d) 0.002173708 - 1.314416547
249 N11 Ryd(4d) 0.000071521 - 4.953315479
250 N11 Ryd(3d) 0.002691726 - 1.331657193
251 N11 Ryd(4d) 0.000081307 - 4.955502707
252 N11 Ryd(3d) 0.005532294 - 2.168205164
253 N11 Ryd(4d) 0.000195057 - 5.195964542
254 N11 Ryd(3d) 0.005065845 - 1.505993486
255 N11 Ryd(4d) 0.000012012 - 4.968388376
256 F12 Cor(1S) 1.999914831 - -24.451077741
257 F12 Val(2S) 1.829827075 - -1.287805820
258 F12 Ryd(3S) 0.003264518 - 1.027071794
259 F12 Ryd(4S) 0.000102922 - 1.887844337
260 F12 Ryd(5S) 0.000000131 - 66.617295627
261 F12 Val(2p) 1.782959245 - -0.442552934
262 F12 Ryd(3p) 0.001789659 - 0.533380220
263 F12 Ryd(4p) 0.000058499 - 1.521546727
264 F12 Ryd(5p) 0.000016392 - 6.290727650
265 F12 Val(2p) 1.798428773 - -0.441730039
266 F12 Ryd(3p) 0.001563867 - 0.508195416
267 F12 Ryd(4p) 0.000083632 - 1.559400361
268 F12 Ryd(5p) 0.000020206 - 6.292816137
269 F12 Val(2p) 1.900894143 - -0.435875822
270 F12 Ryd(3p) 0.000758539 - 0.443843408
271 F12 Ryd(4p) 0.000053801 - 1.311554669
272 F12 Ryd(5p) 0.000004220 - 6.258329528
273 F12 Ryd(3d) 0.001577635 - 2.829202265
274 F12 Ryd(4d) 0.000005520 - 9.453638681
275 F12 Ryd(3d) 0.000721991 - 2.313899736
276 F12 Ryd(4d) 0.000003514 - 9.121038414
277 F12 Ryd(3d) 0.000627589 - 2.318716824
278 F12 Ryd(4d) 0.000003325 - 9.122193460
279 F12 Ryd(3d) 0.001210731 - 2.867066982
280 F12 Ryd(4d) 0.000018447 - 9.459938609
281 F12 Ryd(3d) 0.000455830 - 2.416207589
282 F12 Ryd(4d) 0.000004248 - 9.182049555
283 H13 Val(1S) 0.815813602 - 0.007337276
284 H13 Ryd(2S) 0.000361228 - 0.705076265
285 H13 Ryd(3S) 0.000126880 - 2.211751930
286 H13 Ryd(2p) 0.000085174 - 2.520553526
287 H13 Ryd(2p) 0.000359550 - 2.896592986
288 H13 Ryd(2p) 0.000125237 - 1.861646439

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(N2) 1s(34.19%)p1.92(65.69%)d0.00(0.12%) 0.809054135 - -0.057519788
2 BD(1)N2(C1) 2s(35.38%)p1.82(64.23%)d0.01(0.39%) 1.202204716 - -0.304088486
3 BD(1)C1(N11) 1s(34.83%)p1.87(65.03%)d0.00(0.13%) 0.808243039 - -0.047122043
4 BD(1)N11(C1) 11s(35.17%)p1.83(64.43%)d0.01(0.40%) 1.202414750 - -0.303292932
5 BD(2)C1(N11) 1s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.876248518 - -0.146250662
6 BD(2)N11(C1) 11s(0.00%)p1.00(99.61%)d0.00(0.39%) 1.232976008 - -0.212471440
7 BD(1)C1(H13) 1s(31.03%)p2.22(68.88%)d0.00(0.09%) 1.195964027 - -0.169144695
8 BD(1)H13(C1) 13s(99.96%)p0.00(0.04%) 0.816156719 - 0.009629280
9 BD(1)N2(C3) 2s(35.01%)p1.85(64.61%)d0.01(0.38%) 1.176391243 - -0.300265427
10 BD(1)C3(N2) 3s(35.26%)p1.83(64.65%)d0.00(0.09%) 0.836029590 - -0.053498672
11 BD(2)N2(C3) 2s(0.00%)p1.00(99.61%)d0.00(0.39%) 1.246403676 - -0.212655793
12 BD(2)C3(N2) 3s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.894256115 - -0.159684540
13 BD(1)C3(C4) 3s(41.03%)p1.44(58.92%)d0.00(0.05%) 0.983115184 - -0.109395467
14 BD(1)C4(C3) 4s(36.13%)p1.77(63.80%)d0.00(0.07%) 1.044934102 - -0.140414877
15 BD(1)C3(F12) 3s(23.37%)p3.27(76.39%)d0.01(0.24%) 0.601780818 - -0.115692889
16 BD(1)F12(C3) 12s(30.22%)p2.31(69.66%)d0.00(0.13%) 1.458003229 - -0.681831168
17 BD(1)C4(C5) 4s(31.78%)p2.14(68.11%)d0.00(0.11%) 1.008090775 - -0.105760893
18 BD(1)C5(C4) 5s(36.06%)p1.77(63.88%)d0.00(0.06%) 1.007992286 - -0.119251272
19 BD(2)C4(C5) 4s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.081109035 - -0.150782886
20 BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.962053971 - -0.158864009
21 BD(1)C4(N8) 4s(31.77%)p2.14(68.14%)d0.00(0.09%) 0.863243220 - -0.095585412
22 BD(1)N8(C4) 8s(30.70%)p2.24(68.91%)d0.01(0.40%) 1.133408132 - -0.265199054
23 BD(1)C5(N6) 5s(28.21%)p2.54(71.69%)d0.00(0.10%) 0.781842760 - -0.081282497
24 BD(1)N6(C5) 6s(35.19%)p1.84(64.65%)d0.00(0.16%) 1.242440304 - -0.366837942
25 BD(1)C5(N11) 5s(35.35%)p1.83(64.58%)d0.00(0.07%) 0.856757311 - -0.083927277
26 BD(1)N11(C5) 11s(34.45%)p1.89(65.19%)d0.01(0.37%) 1.148485281 - -0.287056361
27 BD(1)N6(C7) 6s(34.23%)p1.92(65.61%)d0.00(0.15%) 1.272946536 - -0.381561919
28 BD(1)C7(N6) 7s(30.13%)p2.31(69.72%)d0.00(0.15%) 0.748420112 - -0.075720309
29 BD(1)N6(H10) 6s(30.31%)p2.30(69.62%)d0.00(0.06%) 1.432456588 - -0.425657690
30 BD(1)H10(N6) 10s(99.95%)p0.00(0.05%) 0.573593406 - 0.049971487
31 BD(1)C7(N8) 7s(35.46%)p1.82(64.40%)d0.00(0.14%) 0.828296624 - -0.050251774
32 BD(1)N8(C7) 8s(34.78%)p1.86(64.72%)d0.01(0.50%) 1.163953637 - -0.287374728
33 BD(2)C7(N8) 7s(0.00%)p1.00(99.92%)d0.00(0.08%) 0.940811123 - -0.167529202
34 BD(2)N8(C7) 8s(0.00%)p1.00(99.55%)d0.00(0.45%) 1.237792817 - -0.204110686
35 BD(1)C7(H9) 7s(34.40%)p1.90(65.53%)d0.00(0.07%) 1.208456599 - -0.210935114
36 BD(1)H9(C7) 9s(99.95%)p0.00(0.05%) 0.798654247 - -0.016442973
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999378939 - -10.134934950
38 CR(1)N2 s(100.00%)p0.00(0.00%) 1.999282829 - -14.149252470
39 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998545769 - -10.197895504
40 CR(1)C4 s(100.00%) 1.998736952 - -10.093944403
41 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998987885 - -10.138929135
42 CR(1)N6 s(100.00%) 1.999293609 - -14.229178521
43 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999376049 - -10.146327094
44 CR(1)N8 s(100.00%)p0.00(0.00%) 1.999415325 - -14.141745343
45 CR(1)N11 s(100.00%)p0.00(0.00%) 1.999331129 - -14.146569706
46 CR(1)F12 s(100.00%) 1.999914563 - -24.451696347
47 LP(1)N2 s(29.54%)p2.37(70.11%)d0.01(0.35%) 1.888379210 - -0.368644270
48 LP(1)N6 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.603893002 - -0.307104654
49 LP(1)N8 s(34.54%)p1.88(65.11%)d0.01(0.35%) 1.925743448 - -0.398489786
50 LP(1)N11 s(30.35%)p2.28(69.29%)d0.01(0.36%) 1.910872568 - -0.383097528
51 LP(1)F12 s(69.78%)p0.43(30.21%)d0.00(0.01%) 1.990825682 - -1.055613269
52 LP(2)F12 s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.966332023 - -0.435743049
53 LP(3)F12 s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.902163091 - -0.437126020
54 RY*(1)C1 s(0.16%)p99.99(98.52%)d7.99(1.31%) 0.012450042 - 0.977317362
55 RY*(2)C1 s(0.81%)p99.99(87.53%)d14.33(11.65%) 0.005383433 - 1.208047514
56 RY*(3)C1 s(0.00%)p1.00(48.82%)d1.05(51.18%) 0.001246261 - 1.026885606
57 RY*(4)C1 s(0.00%)p1.00(13.12%)d6.62(86.88%) 0.001010091 - 1.869759737
58 RY*(5)C1 s(5.52%)p12.99(71.68%)d4.13(22.80%) 0.000902457 - 1.237792237
59 RY*(6)C1 s(28.46%)p0.49(13.92%)d2.02(57.62%) 0.000692548 - 1.954777081
60 RY*(7)C1 s(16.18%)p0.83(13.38%)d4.35(70.44%) 0.000292334 - 2.412720952
61 RY*(8)C1 s(56.18%)p0.08(4.70%)d0.70(39.13%) 0.000193476 - 1.488636305
62 RY*(9)C1 s(0.00%)p1.00(37.24%)d1.69(62.76%) 0.000140726 - 0.824567600
63 RY*(10)C1 s(2.17%)p13.04(28.36%)d31.94(69.47%) 0.000048474 - 1.635957749
64 RY*(11)C1 s(6.24%)p2.12(13.22%)d12.90(80.53%) 0.000051870 - 2.407463153
65 RY*(12)C1 s(0.00%)p1.00(3.55%)d27.15(96.45%) 0.000033283 - 2.185357248
66 RY*(13)C1 s(5.23%)p11.19(58.49%)d6.94(36.28%) 0.000024118 - 2.767921855
67 RY*(14)C1 s(15.08%)p1.91(28.77%)d3.72(56.15%) 0.000014371 - 2.723322636
68 RY*(15)C1 s(2.10%)p42.60(89.66%)d3.91(8.24%) 0.000006403 - 0.986651461
69 RY*(16)C1 s(0.00%)p1.00(96.85%)d0.03(3.15%) 0.000003513 - 0.265460631
70 RY*(17)C1 s(65.29%)p0.12(8.02%)d0.41(26.68%) 0.000007985 - 2.045454890
71 RY*(18)C1 s(0.00%)p1.00(0.78%)d99.99(99.22%) 0.000000137 - 3.254365363
72 RY*(19)C1 s(0.00%)p1.00(99.72%)d0.00(0.28%) 0.000000000 - 2.760953686
73 RY*(20)C1 s(94.10%)p0.01(0.71%)d0.06(5.20%) 0.000001563 - 20.650893491
74 RY*(21)C1 s(1.52%)p54.22(82.69%)d10.36(15.79%) 0.000002442 - 2.799174015
75 RY*(22)C1 s(0.88%)p0.85(0.75%)d99.99(98.37%) 0.000001922 - 3.495549928
76 RY*(1)N2 s(1.62%)p54.44(88.44%)d6.12(9.94%) 0.004765449 - 0.996893842
77 RY*(2)N2 s(2.96%)p28.88(85.33%)d3.96(11.71%) 0.001495554 - 1.307617064
78 RY*(3)N2 s(61.92%)p0.31(19.11%)d0.31(18.98%) 0.000787426 - 1.924895951
79 RY*(4)N2 s(0.00%)p1.00(89.98%)d0.11(10.02%) 0.000511236 - 0.600603783
80 RY*(5)N2 s(6.69%)p2.28(15.25%)d11.67(78.06%) 0.000477120 - 1.600272912
81 RY*(6)N2 s(0.00%)p1.00(2.42%)d40.27(97.58%) 0.000259453 - 2.916098286
82 RY*(7)N2 s(26.29%)p2.10(55.08%)d0.71(18.63%) 0.000201021 - 1.727614028
83 RY*(8)N2 s(22.15%)p1.69(37.54%)d1.82(40.31%) 0.000174645 - 1.908338508
84 RY*(9)N2 s(0.00%)p1.00(24.62%)d3.06(75.38%) 0.000158159 - 2.182454997
85 RY*(10)N2 s(36.33%)p0.48(17.42%)d1.27(46.26%) 0.000065863 - 1.692741350
86 RY*(11)N2 s(0.49%)p99.99(58.53%)d82.91(40.97%) 0.000033214 - 3.696051150
87 RY*(12)N2 s(10.88%)p3.82(41.52%)d4.38(47.60%) 0.000037479 - 1.928204390
88 RY*(13)N2 s(6.94%)p9.59(66.56%)d3.82(26.50%) 0.000009238 - 2.669905689
89 RY*(14)N2 s(6.19%)p2.61(16.15%)d12.55(77.66%) 0.000005859 - 3.997060109
90 RY*(15)N2 s(99.64%)p0.00(0.32%)d0.00(0.03%) 0.000000077 - 35.098322591
91 RY*(16)N2 s(0.00%)p1.00(1.02%)d97.19(98.98%) 0.000000476 - 4.835987387
92 RY*(17)N2 s(0.00%)p1.00(0.71%)d99.99(99.29%) 0.000004497 - 2.464892197
93 RY*(18)N2 s(12.46%)p6.68(83.20%)d0.35(4.34%) 0.000002754 - 3.386533162
94 RY*(19)N2 s(0.00%)p1.00(82.20%)d0.22(17.80%) 0.000002650 - 0.747278334
95 RY*(20)N2 s(4.30%)p3.47(14.91%)d18.79(80.79%) 0.000006378 - 4.550586565
96 RY*(21)N2 s(0.00%)p1.00(99.44%)d0.01(0.56%) 0.000000068 - 3.818957242
97 RY*(22)N2 s(1.22%)p1.36(1.67%)d79.31(97.11%) 0.000000749 - 4.846969874
98 RY*(1)C3 s(3.54%)p27.15(96.07%)d0.11(0.39%) 0.007945584 - 1.261026924
99 RY*(2)C3 s(5.04%)p14.07(70.91%)d4.77(24.05%) 0.007212222 - 1.623384037
100 RY*(3)C3 s(29.54%)p1.53(45.14%)d0.86(25.33%) 0.002914283 - 1.710827009
101 RY*(4)C3 s(0.00%)p1.00(15.58%)d5.42(84.42%) 0.002487444 - 1.497108990
102 RY*(5)C3 s(1.34%)p7.37(9.88%)d66.24(88.78%) 0.001415791 - 2.129977667
103 RY*(6)C3 s(38.95%)p0.20(7.63%)d1.37(53.41%) 0.001315671 - 2.376616293
104 RY*(7)C3 s(0.00%)p1.00(8.75%)d10.43(91.25%) 0.000972457 - 1.961791639
105 RY*(8)C3 s(2.17%)p19.02(41.22%)d26.13(56.62%) 0.000377887 - 1.855003679
106 RY*(9)C3 s(0.00%)p1.00(87.49%)d0.14(12.51%) 0.000228905 - 0.744128875
107 RY*(10)C3 s(14.78%)p2.50(36.95%)d3.27(48.27%) 0.000233769 - 1.533851362
108 RY*(11)C3 s(17.41%)p2.86(49.74%)d1.89(32.85%) 0.000092084 - 5.306878031
109 RY*(12)C3 s(0.00%)p1.00(22.17%)d3.51(77.83%) 0.000063805 - 2.054001331
110 RY*(13)C3 s(5.22%)p7.75(40.45%)d10.41(54.33%) 0.000048809 - 3.364982214
111 RY*(14)C3 s(33.71%)p1.64(55.16%)d0.33(11.13%) 0.000019030 - 7.864808166
112 RY*(15)C3 s(6.72%)p2.49(16.75%)d11.38(76.53%) 0.000024194 - 2.509119011
113 RY*(16)C3 s(18.59%)p3.53(65.60%)d0.85(15.81%) 0.000022077 - 3.664101910
114 RY*(17)C3 s(67.08%)p0.44(29.62%)d0.05(3.31%) 0.000002097 - 4.302997944
115 RY*(18)C3 s(0.00%)p1.00(11.27%)d7.87(88.73%) 0.000006687 - 2.258832494
116 RY*(19)C3 s(50.44%)p0.62(31.27%)d0.36(18.29%) 0.000005798 - 5.132713188
117 RY*(20)C3 s(0.00%)p1.00(61.76%)d0.62(38.24%) 0.000000052 - 1.273477994
118 RY*(21)C3 s(0.00%)p1.00(93.13%)d0.07(6.87%) 0.000000311 - 2.631472463
119 RY*(22)C3 s(5.81%)p0.63(3.67%)d15.58(90.52%) 0.000002660 - 3.750561990
120 RY*(1)C4 s(1.16%)p81.63(94.53%)d3.72(4.31%) 0.004998023 - 1.330355315
121 RY*(2)C4 s(35.72%)p1.46(52.26%)d0.34(12.03%) 0.004502284 - 1.380390901
122 RY*(3)C4 s(33.31%)p1.50(49.95%)d0.50(16.74%) 0.001709824 - 1.360855508
123 RY*(4)C4 s(0.00%)p1.00(21.61%)d3.63(78.39%) 0.001427912 - 1.396891744
124 RY*(5)C4 s(0.04%)p99.99(4.46%)d99.99(95.49%) 0.001205742 - 1.976983136
125 RY*(6)C4 s(0.00%)p1.00(29.92%)d2.34(70.08%) 0.000421022 - 1.379044060
126 RY*(7)C4 s(4.78%)p16.39(78.38%)d3.52(16.84%) 0.000338054 - 1.103130890
127 RY*(8)C4 s(7.62%)p5.08(38.67%)d7.05(53.71%) 0.000264721 - 1.894593679
128 RY*(9)C4 s(0.00%)p1.00(35.20%)d1.84(64.80%) 0.000196551 - 2.199133075
129 RY*(10)C4 s(2.79%)p12.13(33.84%)d22.72(63.37%) 0.000155764 - 3.562153401
130 RY*(11)C4 s(3.54%)p17.95(63.52%)d9.31(32.94%) 0.000134865 - 3.492625971
131 RY*(12)C4 s(0.00%)p1.00(1.97%)d49.73(98.03%) 0.000104116 - 2.734232934
132 RY*(13)C4 s(0.00%)p1.00(21.66%)d3.62(78.34%) 0.000065302 - 1.845064364
133 RY*(14)C4 s(26.39%)p0.25(6.52%)d2.54(67.09%) 0.000066048 - 3.019057401
134 RY*(15)C4 s(43.00%)p0.22(9.31%)d1.11(47.68%) 0.000051423 - 2.521381693
135 RY*(16)C4 s(20.09%)p0.86(17.29%)d3.12(62.62%) 0.000036507 - 2.840029146
136 RY*(17)C4 s(5.42%)p10.65(57.71%)d6.80(36.87%) 0.000033401 - 1.530523615
137 RY*(18)C4 s(6.61%)p12.86(84.97%)d1.28(8.43%) 0.000018534 - 3.507928849
138 RY*(19)C4 s(93.09%)p0.06(5.17%)d0.02(1.74%) 0.000005650 - 19.469459622
139 RY*(20)C4 s(0.00%)p1.00(90.41%)d0.11(9.59%) 0.000000000 - 0.459121878
140 RY*(21)C4 s(0.00%)p1.00(99.29%)d0.01(0.71%) -0.000000000 - 2.816426127
141 RY*(22)C4 s(16.76%)p0.20(3.37%)d4.76(79.87%) 0.000001530 - 3.075515027
142 RY*(1)C5 s(1.47%)p65.77(96.65%)d1.28(1.88%) 0.007452735 - 1.312483635
143 RY*(2)C5 s(28.81%)p1.62(46.79%)d0.85(24.40%) 0.005376958 - 1.226044193
144 RY*(3)C5 s(24.31%)p2.41(58.69%)d0.70(17.00%) 0.002424153 - 1.235381344
145 RY*(4)C5 s(0.00%)p1.00(61.33%)d0.63(38.67%) 0.001367186 - 1.350535659
146 RY*(5)C5 s(15.73%)p1.90(29.95%)d3.45(54.33%) 0.001112134 - 1.853425099
147 RY*(6)C5 s(0.00%)p1.00(3.84%)d25.06(96.16%) 0.001046726 - 2.219478456
148 RY*(7)C5 s(0.00%)p1.00(26.91%)d2.72(73.09%) 0.000453465 - 1.437594789
149 RY*(8)C5 s(3.56%)p10.14(36.05%)d16.98(60.39%) 0.000434410 - 2.393968331
150 RY*(9)C5 s(0.00%)p1.00(18.49%)d4.41(81.51%) 0.000259516 - 1.771109081
151 RY*(10)C5 s(1.43%)p9.17(13.13%)d59.62(85.43%) 0.000241323 - 3.111009278
152 RY*(11)C5 s(15.62%)p3.77(58.91%)d1.63(25.46%) 0.000147307 - 1.734751652
153 RY*(12)C5 s(12.52%)p2.64(33.05%)d4.35(54.44%) 0.000121953 - 2.660872270
154 RY*(13)C5 s(9.73%)p4.00(38.94%)d5.28(51.34%) 0.000058767 - 3.095464237
155 RY*(14)C5 s(0.00%)p1.00(29.80%)d2.36(70.20%) 0.000030204 - 1.998601764
156 RY*(15)C5 s(62.23%)p0.38(23.56%)d0.23(14.21%) 0.000018486 - 1.890993054
157 RY*(16)C5 s(2.41%)p29.95(72.31%)d10.47(25.27%) 0.000022958 - 2.509048320
158 RY*(17)C5 s(38.94%)p0.57(22.33%)d0.99(38.73%) 0.000027597 - 9.857556604
159 RY*(18)C5 s(4.61%)p10.85(50.04%)d9.83(45.35%) 0.000024933 - 2.048982737
160 RY*(19)C5 s(0.00%)p1.00(61.45%)d0.63(38.55%) 0.000000000 - 1.178334115
161 RY*(20)C5 s(0.00%)p1.00(98.23%)d0.02(1.77%) -0.000000000 - 2.768877602
162 RY*(21)C5 s(15.25%)p0.27(4.05%)d5.29(80.70%) 0.000004845 - 3.739194165
163 RY*(22)C5 s(63.77%)p0.24(15.39%)d0.33(20.85%) 0.000004671 - 11.433242885
164 RY*(1)N6 s(1.52%)p59.38(90.24%)d5.42(8.24%) 0.002276487 - 1.359290740
165 RY*(2)N6 s(0.00%)p1.00(83.49%)d0.20(16.51%) 0.002084466 - 0.519243353
166 RY*(3)N6 s(50.18%)p0.16(8.26%)d0.83(41.56%) 0.001297945 - 1.843538834
167 RY*(4)N6 s(1.35%)p62.23(83.73%)d11.09(14.92%) 0.000905652 - 1.252364365
168 RY*(5)N6 s(7.02%)p9.87(69.27%)d3.38(23.72%) 0.000442529 - 1.308365546
169 RY*(6)N6 s(0.00%)p1.00(1.38%)d71.69(98.62%) 0.000423015 - 2.295131135
170 RY*(7)N6 s(11.04%)p4.20(46.31%)d3.86(42.65%) 0.000247267 - 1.429672632
171 RY*(8)N6 s(0.00%)p1.00(23.20%)d3.31(76.80%) 0.000105726 - 1.486596906
172 RY*(9)N6 s(31.03%)p0.75(23.13%)d1.48(45.84%) 0.000076681 - 1.503229113
173 RY*(10)N6 s(2.63%)p9.59(25.25%)d27.41(72.12%) 0.000055698 - 2.142100308
174 RY*(11)N6 s(8.83%)p5.22(46.07%)d5.11(45.10%) 0.000057757 - 4.004708186
175 RY*(12)N6 s(12.50%)p2.01(25.11%)d4.99(62.39%) 0.000018467 - 1.944307487
176 RY*(13)N6 s(56.17%)p0.70(39.06%)d0.08(4.77%) 0.000004362 - 2.276002840
177 RY*(14)N6 s(99.37%)p0.00(0.48%)d0.00(0.15%) 0.000000146 - 34.832919579
178 RY*(15)N6 s(14.52%)p3.77(54.71%)d2.12(30.77%) 0.000003849 - 3.080843900
179 RY*(16)N6 s(0.00%)p1.00(2.65%)d36.74(97.35%) 0.000000331 - 4.466810833
180 RY*(17)N6 s(0.00%)p1.00(88.79%)d0.13(11.21%) 0.000001989 - 0.567944086
181 RY*(18)N6 s(0.00%)p1.00(1.18%)d83.93(98.82%) 0.000003155 - 3.919062375
182 RY*(19)N6 s(0.89%)p85.87(76.09%)d25.99(23.03%) 0.000009574 - 4.580235299
183 RY*(20)N6 s(3.06%)p3.86(11.80%)d27.87(85.14%) 0.000008938 - 4.445145649
184 RY*(21)N6 s(0.00%)p1.00(99.35%)d0.01(0.65%) 0.000000412 - 3.772515870
185 RY*(22)N6 s(0.17%)p3.66(0.61%)d99.99(99.22%) 0.000000565 - 4.878867152
186 RY*(1)C7 s(5.31%)p16.35(86.87%)d1.47(7.82%) 0.007222452 - 1.138162625
187 RY*(2)C7 s(1.94%)p45.51(88.09%)d5.15(9.98%) 0.003721359 - 1.266596641
188 RY*(3)C7 s(0.00%)p1.00(72.01%)d0.39(27.99%) 0.002012380 - 0.575410067
189 RY*(4)C7 s(30.13%)p1.47(44.37%)d0.85(25.50%) 0.001349763 - 0.917369276
190 RY*(5)C7 s(0.00%)p1.00(8.48%)d10.80(91.52%) 0.001204617 - 2.141804888
191 RY*(6)C7 s(33.64%)p1.03(34.58%)d0.94(31.78%) 0.000749336 - 1.472909626
192 RY*(7)C7 s(38.93%)p0.60(23.35%)d0.97(37.72%) 0.000239009 - 1.595783479
193 RY*(8)C7 s(15.28%)p1.40(21.34%)d4.15(63.37%) 0.000086471 - 3.701546573
194 RY*(9)C7 s(5.70%)p8.23(46.90%)d8.32(47.40%) 0.000037747 - 2.443563324
195 RY*(10)C7 s(0.31%)p44.73(13.83%)d99.99(85.86%) 0.000037191 - 2.322825829
196 RY*(11)C7 s(0.00%)p1.00(93.20%)d0.07(6.80%) 0.000006466 - 0.268947152
197 RY*(12)C7 s(0.00%)p1.00(2.38%)d40.97(97.62%) 0.000011361 - 2.075857894
198 RY*(13)C7 s(21.96%)p0.74(16.27%)d2.81(61.77%) 0.000016123 - 1.280801486
199 RY*(14)C7 s(88.13%)p0.10(8.80%)d0.03(3.07%) 0.000001101 - 17.534259863
200 RY*(15)C7 s(5.89%)p12.47(73.44%)d3.51(20.67%) 0.000001390 - 2.763406891
201 RY*(16)C7 s(0.00%)p1.00(3.84%)d25.05(96.16%) 0.000006217 - 2.533137156
202 RY*(17)C7 s(0.00%)p1.00(21.97%)d3.55(78.03%) 0.000009087 - 1.631087116
203 RY*(18)C7 s(1.88%)p47.20(88.54%)d5.11(9.58%) 0.000001194 - 2.725160933
204 RY*(19)C7 s(0.00%)p1.00(98.21%)d0.02(1.79%) 0.000000372 - 2.753884001
205 RY*(20)C7 s(4.33%)p6.66(28.82%)d15.45(66.86%) 0.000008595 - 3.071669744
206 RY*(21)C7 s(46.43%)p0.51(23.51%)d0.65(30.06%) 0.000004333 - 2.769789893
207 RY*(22)C7 s(0.15%)p11.25(1.65%)d99.99(98.21%) 0.000001127 - 3.500974626
208 RY*(1)N8 s(1.45%)p62.71(91.08%)d5.14(7.47%) 0.003083287 - 0.953646430
209 RY*(2)N8 s(7.43%)p11.47(85.22%)d0.99(7.34%) 0.001406506 - 1.236630112
210 RY*(3)N8 s(0.00%)p1.00(94.92%)d0.05(5.08%) 0.000925855 - 0.676507651
211 RY*(4)N8 s(75.02%)p0.19(14.04%)d0.15(10.94%) 0.000856850 - 1.782832208
212 RY*(5)N8 s(1.53%)p35.23(54.00%)d29.02(44.47%) 0.000243777 - 2.230269866
213 RY*(6)N8 s(0.00%)p1.00(10.38%)d8.64(89.62%) 0.000191901 - 4.068542809
214 RY*(7)N8 s(2.06%)p8.89(18.27%)d38.75(79.67%) 0.000184824 - 2.325380483
215 RY*(8)N8 s(17.20%)p2.95(50.76%)d1.86(32.05%) 0.000123890 - 1.834787970
216 RY*(9)N8 s(5.95%)p3.27(19.46%)d12.53(74.58%) 0.000121688 - 1.498174262
217 RY*(10)N8 s(0.00%)p1.00(3.31%)d29.26(96.69%) 0.000075467 - 1.496747882
218 RY*(11)N8 s(5.84%)p7.85(45.88%)d8.26(48.28%) 0.000029336 - 3.506102549
219 RY*(12)N8 s(10.03%)p6.90(69.20%)d2.07(20.77%) 0.000032966 - 1.163747511
220 RY*(13)N8 s(66.06%)p0.32(20.86%)d0.20(13.07%) 0.000004381 - 1.222432715
221 RY*(14)N8 s(0.89%)p15.89(14.12%)d95.69(84.99%) 0.000008283 - 4.559293301
222 RY*(15)N8 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000008717 - 1.797086089
223 RY*(16)N8 s(6.45%)p14.26(92.06%)d0.23(1.49%) 0.000006459 - 4.276408818
224 RY*(17)N8 s(99.50%)p0.00(0.41%)d0.00(0.09%) 0.000000205 - 35.227212784
225 RY*(18)N8 s(0.00%)p1.00(1.55%)d63.63(98.45%) 0.000001167 - 4.749171220
226 RY*(19)N8 s(0.00%)p1.00(91.08%)d0.10(8.92%) 0.000008303 - 0.947515388
227 RY*(20)N8 s(0.52%)p47.20(24.63%)d99.99(74.85%) 0.000006859 - 4.575266332
228 RY*(21)N8 s(0.00%)p1.00(99.20%)d0.01(0.80%) 0.000000318 - 3.858004466
229 RY*(22)N8 s(0.04%)p34.73(1.26%)d99.99(98.70%) 0.000001482 - 4.924802661
230 RY*(1)H9 s(98.48%)p0.02(1.52%) 0.000275990 - 1.008283144
231 RY*(2)H9 s(99.08%)p0.01(0.92%) 0.000156749 - 1.894044259
232 RY*(3)H9 s(0.00%)p1.00(100.00%) 0.000160895 - 1.873136490
233 RY*(4)H9 s(0.58%)p99.99(99.42%) 0.000036463 - 2.569574068
234 RY*(5)H9 s(1.91%)p51.31(98.09%) 0.000033994 - 2.565106357
235 RY*(1)H10 s(99.08%)p0.01(0.92%) 0.000720467 - 1.514778234
236 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000691801 - 1.928590978
237 RY*(3)H10 s(95.11%)p0.05(4.89%) 0.000385644 - 1.921955836
238 RY*(4)H10 s(1.21%)p81.36(98.79%) 0.000132574 - 2.532881391
239 RY*(5)H10 s(4.64%)p20.54(95.36%) 0.000016594 - 2.703953296
240 RY*(1)N11 s(3.96%)p22.39(88.70%)d1.85(7.34%) 0.004923570 - 0.895886796
241 RY*(2)N11 s(19.10%)p3.91(74.73%)d0.32(6.18%) 0.001434076 - 1.466432053
242 RY*(3)N11 s(43.26%)p0.59(25.34%)d0.73(31.40%) 0.000734898 - 1.691514645
243 RY*(4)N11 s(0.00%)p1.00(85.99%)d0.16(14.01%) 0.000493962 - 1.009337415
244 RY*(5)N11 s(18.68%)p2.93(54.78%)d1.42(26.53%) 0.000287287 - 1.552398135
245 RY*(6)N11 s(0.00%)p1.00(19.46%)d4.14(80.54%) 0.000240216 - 2.635103238
246 RY*(7)N11 s(37.57%)p1.29(48.64%)d0.37(13.79%) 0.000203788 - 1.482313144
247 RY*(8)N11 s(29.22%)p0.37(10.73%)d2.05(60.05%) 0.000147238 - 1.699106032
248 RY*(9)N11 s(0.20%)p99.99(29.02%)d99.99(70.78%) 0.000073153 - 2.192151654
249 RY*(10)N11 s(0.00%)p1.00(29.94%)d2.34(70.06%) 0.000070091 - 2.874155914
250 RY*(11)N11 s(2.27%)p27.95(63.44%)d15.11(34.29%) 0.000060583 - 3.704253073
251 RY*(12)N11 s(11.05%)p2.28(25.22%)d5.77(63.72%) 0.000029765 - 2.424299593
252 RY*(13)N11 s(0.00%)p1.00(8.42%)d10.88(91.58%) 0.000022143 - 1.694597092
253 RY*(14)N11 s(0.45%)p13.85(6.20%)d99.99(93.36%) 0.000003184 - 4.623197600
254 RY*(15)N11 s(2.11%)p42.55(89.68%)d3.90(8.21%) 0.000008926 - 4.099145346
255 RY*(16)N11 s(99.61%)p0.00(0.27%)d0.00(0.12%) 0.000000196 - 35.161266367
256 RY*(17)N11 s(0.00%)p1.00(58.68%)d0.70(41.32%) 0.000000184 - 1.009826738
257 RY*(18)N11 s(0.00%)p1.00(2.58%)d37.78(97.42%) 0.000000222 - 4.675351516
258 RY*(19)N11 s(0.00%)p1.00(95.34%)d0.05(4.66%) 0.000000330 - 3.735680021
259 RY*(20)N11 s(1.21%)p21.93(26.47%)d59.92(72.32%) 0.000007837 - 4.106180900
260 RY*(21)N11 s(31.18%)p1.84(57.52%)d0.36(11.30%) 0.000005469 - 1.151828140
261 RY*(22)N11 s(0.17%)p2.15(0.36%)d99.99(99.48%) 0.000002107 - 4.914840315
262 RY*(1)F12 s(59.00%)p0.68(40.16%)d0.01(0.84%) 0.003587993 - 0.828267490
263 RY*(2)F12 s(37.46%)p1.64(61.39%)d0.03(1.15%) 0.002170485 - 0.795176411
264 RY*(3)F12 s(0.00%)p1.00(85.96%)d0.16(14.04%) 0.000876225 - 0.896498202
265 RY*(4)F12 s(4.85%)p18.95(91.99%)d0.65(3.16%) 0.000308653 - 0.499780032
266 RY*(5)F12 s(4.70%)p16.51(77.60%)d3.77(17.70%) 0.000095811 - 2.034072342
267 RY*(6)F12 s(21.46%)p0.85(18.20%)d2.81(60.34%) 0.000024681 - 3.743152659
268 RY*(7)F12 s(0.00%)p1.00(97.66%)d0.02(2.34%) 0.000013914 - 1.380760387
269 RY*(8)F12 s(0.31%)p99.99(96.21%)d11.27(3.48%) 0.000012387 - 1.762614770
270 RY*(9)F12 s(7.67%)p3.24(24.87%)d8.80(67.47%) 0.000015812 - 3.237871735
271 RY*(10)F12 s(0.02%)p99.99(90.90%)d99.99(9.07%) 0.000000825 - 5.660355445
272 RY*(11)F12 s(63.29%)p0.05(3.18%)d0.53(33.52%) 0.000001925 - 2.017907261
273 RY*(12)F12 s(0.00%)p1.00(100.00%) 0.000000048 - 6.219609778
274 RY*(13)F12 s(99.87%)p0.00(0.05%)d0.00(0.07%) 0.000000020 - 66.472308141
275 RY*(14)F12 s(0.14%)p9.56(1.36%)d99.99(98.50%) 0.000000725 - 9.103112958
276 RY*(15)F12 s(0.00%)p1.00(7.41%)d12.50(92.59%) 0.000007476 - 2.224673540
277 RY*(16)F12 s(0.00%)p1.00(1.01%)d98.25(98.99%) 0.000000435 - 9.005125138
278 RY*(17)F12 s(0.00%)p1.00(6.31%)d14.85(93.69%) 0.000005431 - 2.225978947
279 RY*(18)F12 s(0.00%)p1.00(1.71%)d57.31(98.29%) 0.000000503 - 8.938180244
280 RY*(19)F12 s(0.05%)p99.99(87.70%)d99.99(12.25%) 0.000000316 - 5.754982589
281 RY*(20)F12 s(0.39%)p2.71(1.05%)d99.99(98.56%) 0.000001350 - 9.127685106
282 RY*(21)F12 s(0.72%)p6.94(4.99%)d99.99(94.29%) 0.000005337 - 2.303665975
283 RY*(22)F12 s(0.05%)p11.16(0.55%)d99.99(99.40%) 0.000000342 - 9.107146336
284 RY*(1)H13 s(99.91%)p0.00(0.09%) 0.000363667 - 0.716666864
285 RY*(2)H13 s(93.56%)p0.07(6.44%) 0.000132942 - 2.330901172
286 RY*(3)H13 s(0.00%)p1.00(100.00%) 0.000125237 - 1.861646439
287 RY*(4)H13 s(6.01%)p15.64(93.99%) 0.000047199 - 2.773245656
288 RY*(5)H13 s(0.56%)p99.99(99.44%) 0.000045908 - 2.510869012

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-N2 634, 635 1.982494058 - -0.850610342
2 BD(1)C1-N11 636, 637 1.983453942 - -0.859570160
3 BD(2)C1-N11 638, 639 1.768608336 - -0.333348881
4 BD(1)C1-H13 640, 641 1.982328297 - -0.548603236
5 BD(1)N2-C3 642, 643 1.986154551 - -0.886132425
6 BD(2)N2-C3 644, 645 1.745061122 - -0.345154159
7 BD(1)C3-C4 646, 647 1.981509798 - -0.759520887
8 BD(1)C3-F12 648, 649 1.995324234 - -1.056241791
9 BD(1)C4-C5 650, 651 1.967474360 - -0.719889774
10 BD(2)C4-C5 652, 653 1.584518978 - -0.292616680
11 BD(1)C4-N8 654, 655 1.975669920 - -0.798112011
12 BD(1)C5-N6 656, 657 1.985442381 - -0.855070900
13 BD(1)C5-N11 658, 659 1.983993516 - -0.874663773
14 BD(1)N6-C7 660, 661 1.988434358 - -0.847603773
15 BD(1)N6-H10 662, 663 1.989132316 - -0.734807987
16 BD(1)C7-N8 664, 665 1.985375473 - -0.876320486
17 BD(2)C7-N8 666, 667 1.881527109 - -0.343616646
18 BD(1)C7-H9 668, 669 1.985086239 - -0.593112015
19 CR(1)C1 670 1.999378939 - -10.134934950
20 CR(1)N2 671 1.999282829 - -14.149252470
21 CR(1)C3 672 1.998545769 - -10.197895504
22 CR(1)C4 673 1.998736952 - -10.093944403
23 CR(1)C5 674 1.998987885 - -10.138929135
24 CR(1)N6 675 1.999293609 - -14.229178521
25 CR(1)C7 676 1.999376049 - -10.146327094
26 CR(1)N8 677 1.999415325 - -14.141745343
27 CR(1)N11 678 1.999331129 - -14.146569706
28 CR(1)F12 679 1.999914563 - -24.451696347
29 LP(1)N2 680 1.888379210 - -0.368644270
30 LP(1)N6 681 1.603893002 - -0.307104654
31 LP(1)N8 682 1.925743447 - -0.398489786
32 LP(1)N11 683 1.910872568 - -0.383097528
33 LP(1)F12 684 1.990825682 - -1.055613269
34 LP(2)F12 685 1.966332023 - -0.435743049
35 LP(3)F12 686 1.902163091 - -0.437126020
36 RY*(1)C1 687 0.012450042 - 0.977317362
37 RY*(2)C1 688 0.005383433 - 1.208047514
38 RY*(3)C1 689 0.001246261 - 1.026885606
39 RY*(4)C1 690 0.001010091 - 1.869759737
40 RY*(5)C1 691 0.000902457 - 1.237792237
41 RY*(6)C1 692 0.000692548 - 1.954777081
42 RY*(7)C1 693 0.000292334 - 2.412720952
43 RY*(8)C1 694 0.000193476 - 1.488636305
44 RY*(9)C1 695 0.000140726 - 0.824567600
45 RY*(10)C1 696 0.000048474 - 1.635957749
46 RY*(11)C1 697 0.000051870 - 2.407463153
47 RY*(12)C1 698 0.000033283 - 2.185357248
48 RY*(13)C1 699 0.000024118 - 2.767921855
49 RY*(14)C1 700 0.000014371 - 2.723322636
50 RY*(15)C1 701 0.000006403 - 0.986651461
51 RY*(16)C1 702 0.000003513 - 0.265460631
52 RY*(17)C1 703 0.000007985 - 2.045454890
53 RY*(18)C1 704 0.000000137 - 3.254365363
54 RY*(19)C1 705 0.000000000 - 2.760953686
55 RY*(20)C1 706 0.000001563 - 20.650893491
56 RY*(21)C1 707 0.000002442 - 2.799174015
57 RY*(22)C1 708 0.000001922 - 3.495549928
58 RY*(1)N2 709 0.004765449 - 0.996893842
59 RY*(2)N2 710 0.001495554 - 1.307617064
60 RY*(3)N2 711 0.000787426 - 1.924895951
61 RY*(4)N2 712 0.000511236 - 0.600603783
62 RY*(5)N2 713 0.000477120 - 1.600272912
63 RY*(6)N2 714 0.000259453 - 2.916098286
64 RY*(7)N2 715 0.000201021 - 1.727614028
65 RY*(8)N2 716 0.000174645 - 1.908338508
66 RY*(9)N2 717 0.000158159 - 2.182454997
67 RY*(10)N2 718 0.000065863 - 1.692741350
68 RY*(11)N2 719 0.000033214 - 3.696051150
69 RY*(12)N2 720 0.000037479 - 1.928204390
70 RY*(13)N2 721 0.000009238 - 2.669905689
71 RY*(14)N2 722 0.000005859 - 3.997060109
72 RY*(15)N2 723 0.000000077 - 35.098322591
73 RY*(16)N2 724 0.000000476 - 4.835987387
74 RY*(17)N2 725 0.000004497 - 2.464892197
75 RY*(18)N2 726 0.000002754 - 3.386533162
76 RY*(19)N2 727 0.000002650 - 0.747278334
77 RY*(20)N2 728 0.000006378 - 4.550586565
78 RY*(21)N2 729 0.000000068 - 3.818957242
79 RY*(22)N2 730 0.000000749 - 4.846969874
80 RY*(1)C3 731 0.007945584 - 1.261026924
81 RY*(2)C3 732 0.007212222 - 1.623384037
82 RY*(3)C3 733 0.002914283 - 1.710827009
83 RY*(4)C3 734 0.002487444 - 1.497108990
84 RY*(5)C3 735 0.001415791 - 2.129977667
85 RY*(6)C3 736 0.001315671 - 2.376616293
86 RY*(7)C3 737 0.000972457 - 1.961791639
87 RY*(8)C3 738 0.000377887 - 1.855003679
88 RY*(9)C3 739 0.000228905 - 0.744128875
89 RY*(10)C3 740 0.000233769 - 1.533851362
90 RY*(11)C3 741 0.000092084 - 5.306878031
91 RY*(12)C3 742 0.000063805 - 2.054001331
92 RY*(13)C3 743 0.000048809 - 3.364982214
93 RY*(14)C3 744 0.000019030 - 7.864808166
94 RY*(15)C3 745 0.000024194 - 2.509119011
95 RY*(16)C3 746 0.000022077 - 3.664101910
96 RY*(17)C3 747 0.000002097 - 4.302997944
97 RY*(18)C3 748 0.000006687 - 2.258832494
98 RY*(19)C3 749 0.000005798 - 5.132713188
99 RY*(20)C3 750 0.000000052 - 1.273477994
100 RY*(21)C3 751 0.000000311 - 2.631472463
101 RY*(22)C3 752 0.000002660 - 3.750561990
102 RY*(1)C4 753 0.004998023 - 1.330355315
103 RY*(2)C4 754 0.004502284 - 1.380390901
104 RY*(3)C4 755 0.001709824 - 1.360855508
105 RY*(4)C4 756 0.001427912 - 1.396891744
106 RY*(5)C4 757 0.001205742 - 1.976983136
107 RY*(6)C4 758 0.000421022 - 1.379044060
108 RY*(7)C4 759 0.000338054 - 1.103130890
109 RY*(8)C4 760 0.000264721 - 1.894593679
110 RY*(9)C4 761 0.000196551 - 2.199133075
111 RY*(10)C4 762 0.000155764 - 3.562153401
112 RY*(11)C4 763 0.000134865 - 3.492625971
113 RY*(12)C4 764 0.000104116 - 2.734232934
114 RY*(13)C4 765 0.000065302 - 1.845064364
115 RY*(14)C4 766 0.000066048 - 3.019057401
116 RY*(15)C4 767 0.000051423 - 2.521381693
117 RY*(16)C4 768 0.000036507 - 2.840029146
118 RY*(17)C4 769 0.000033401 - 1.530523615
119 RY*(18)C4 770 0.000018534 - 3.507928849
120 RY*(19)C4 771 0.000005650 - 19.469459622
121 RY*(20)C4 772 0.000000000 - 0.459121878
122 RY*(21)C4 773 -0.000000000 - 2.816426127
123 RY*(22)C4 774 0.000001530 - 3.075515027
124 RY*(1)C5 775 0.007452735 - 1.312483635
125 RY*(2)C5 776 0.005376958 - 1.226044193
126 RY*(3)C5 777 0.002424153 - 1.235381344
127 RY*(4)C5 778 0.001367186 - 1.350535659
128 RY*(5)C5 779 0.001112134 - 1.853425099
129 RY*(6)C5 780 0.001046726 - 2.219478456
130 RY*(7)C5 781 0.000453465 - 1.437594789
131 RY*(8)C5 782 0.000434410 - 2.393968331
132 RY*(9)C5 783 0.000259516 - 1.771109081
133 RY*(10)C5 784 0.000241323 - 3.111009278
134 RY*(11)C5 785 0.000147307 - 1.734751652
135 RY*(12)C5 786 0.000121953 - 2.660872270
136 RY*(13)C5 787 0.000058767 - 3.095464237
137 RY*(14)C5 788 0.000030204 - 1.998601764
138 RY*(15)C5 789 0.000018486 - 1.890993054
139 RY*(16)C5 790 0.000022958 - 2.509048320
140 RY*(17)C5 791 0.000027597 - 9.857556604
141 RY*(18)C5 792 0.000024933 - 2.048982737
142 RY*(19)C5 793 0.000000000 - 1.178334115
143 RY*(20)C5 794 -0.000000000 - 2.768877602
144 RY*(21)C5 795 0.000004845 - 3.739194165
145 RY*(22)C5 796 0.000004671 - 11.433242885
146 RY*(1)N6 797 0.002276487 - 1.359290740
147 RY*(2)N6 798 0.002084466 - 0.519243353
148 RY*(3)N6 799 0.001297945 - 1.843538834
149 RY*(4)N6 800 0.000905652 - 1.252364365
150 RY*(5)N6 801 0.000442529 - 1.308365546
151 RY*(6)N6 802 0.000423015 - 2.295131135
152 RY*(7)N6 803 0.000247267 - 1.429672632
153 RY*(8)N6 804 0.000105726 - 1.486596906
154 RY*(9)N6 805 0.000076681 - 1.503229113
155 RY*(10)N6 806 0.000055698 - 2.142100308
156 RY*(11)N6 807 0.000057757 - 4.004708186
157 RY*(12)N6 808 0.000018467 - 1.944307487
158 RY*(13)N6 809 0.000004362 - 2.276002840
159 RY*(14)N6 810 0.000000146 - 34.832919579
160 RY*(15)N6 811 0.000003849 - 3.080843900
161 RY*(16)N6 812 0.000000331 - 4.466810833
162 RY*(17)N6 813 0.000001989 - 0.567944086
163 RY*(18)N6 814 0.000003155 - 3.919062375
164 RY*(19)N6 815 0.000009574 - 4.580235299
165 RY*(20)N6 816 0.000008938 - 4.445145649
166 RY*(21)N6 817 0.000000412 - 3.772515870
167 RY*(22)N6 818 0.000000565 - 4.878867152
168 RY*(1)C7 819 0.007222452 - 1.138162625
169 RY*(2)C7 820 0.003721359 - 1.266596641
170 RY*(3)C7 821 0.002012380 - 0.575410067
171 RY*(4)C7 822 0.001349763 - 0.917369276
172 RY*(5)C7 823 0.001204617 - 2.141804888
173 RY*(6)C7 824 0.000749336 - 1.472909626
174 RY*(7)C7 825 0.000239009 - 1.595783479
175 RY*(8)C7 826 0.000086471 - 3.701546573
176 RY*(9)C7 827 0.000037747 - 2.443563324
177 RY*(10)C7 828 0.000037191 - 2.322825829
178 RY*(11)C7 829 0.000006466 - 0.268947152
179 RY*(12)C7 830 0.000011361 - 2.075857894
180 RY*(13)C7 831 0.000016123 - 1.280801486
181 RY*(14)C7 832 0.000001101 - 17.534259863
182 RY*(15)C7 833 0.000001390 - 2.763406891
183 RY*(16)C7 834 0.000006217 - 2.533137156
184 RY*(17)C7 835 0.000009087 - 1.631087116
185 RY*(18)C7 836 0.000001194 - 2.725160933
186 RY*(19)C7 837 0.000000372 - 2.753884001
187 RY*(20)C7 838 0.000008595 - 3.071669744
188 RY*(21)C7 839 0.000004333 - 2.769789893
189 RY*(22)C7 840 0.000001127 - 3.500974626
190 RY*(1)N8 841 0.003083287 - 0.953646430
191 RY*(2)N8 842 0.001406506 - 1.236630112
192 RY*(3)N8 843 0.000925855 - 0.676507651
193 RY*(4)N8 844 0.000856850 - 1.782832208
194 RY*(5)N8 845 0.000243777 - 2.230269866
195 RY*(6)N8 846 0.000191901 - 4.068542809
196 RY*(7)N8 847 0.000184824 - 2.325380483
197 RY*(8)N8 848 0.000123890 - 1.834787970
198 RY*(9)N8 849 0.000121688 - 1.498174262
199 RY*(10)N8 850 0.000075467 - 1.496747882
200 RY*(11)N8 851 0.000029336 - 3.506102549
201 RY*(12)N8 852 0.000032966 - 1.163747511
202 RY*(13)N8 853 0.000004381 - 1.222432715
203 RY*(14)N8 854 0.000008283 - 4.559293301
204 RY*(15)N8 855 0.000008717 - 1.797086089
205 RY*(16)N8 856 0.000006459 - 4.276408818
206 RY*(17)N8 857 0.000000205 - 35.227212784
207 RY*(18)N8 858 0.000001167 - 4.749171220
208 RY*(19)N8 859 0.000008303 - 0.947515388
209 RY*(20)N8 860 0.000006859 - 4.575266332
210 RY*(21)N8 861 0.000000318 - 3.858004466
211 RY*(22)N8 862 0.000001482 - 4.924802661
212 RY*(1)H9 863 0.000275990 - 1.008283144
213 RY*(2)H9 864 0.000156749 - 1.894044259
214 RY*(3)H9 865 0.000160895 - 1.873136490
215 RY*(4)H9 866 0.000036463 - 2.569574068
216 RY*(5)H9 867 0.000033994 - 2.565106357
217 RY*(1)H10 868 0.000720467 - 1.514778234
218 RY*(2)H10 869 0.000691801 - 1.928590978
219 RY*(3)H10 870 0.000385644 - 1.921955836
220 RY*(4)H10 871 0.000132574 - 2.532881391
221 RY*(5)H10 872 0.000016594 - 2.703953296
222 RY*(1)N11 873 0.004923570 - 0.895886796
223 RY*(2)N11 874 0.001434076 - 1.466432053
224 RY*(3)N11 875 0.000734898 - 1.691514645
225 RY*(4)N11 876 0.000493962 - 1.009337415
226 RY*(5)N11 877 0.000287287 - 1.552398135
227 RY*(6)N11 878 0.000240216 - 2.635103238
228 RY*(7)N11 879 0.000203788 - 1.482313144
229 RY*(8)N11 880 0.000147238 - 1.699106032
230 RY*(9)N11 881 0.000073153 - 2.192151654
231 RY*(10)N11 882 0.000070091 - 2.874155914
232 RY*(11)N11 883 0.000060583 - 3.704253073
233 RY*(12)N11 884 0.000029765 - 2.424299593
234 RY*(13)N11 885 0.000022143 - 1.694597092
235 RY*(14)N11 886 0.000003184 - 4.623197600
236 RY*(15)N11 887 0.000008926 - 4.099145346
237 RY*(16)N11 888 0.000000196 - 35.161266367
238 RY*(17)N11 889 0.000000184 - 1.009826738
239 RY*(18)N11 890 0.000000222 - 4.675351516
240 RY*(19)N11 891 0.000000330 - 3.735680021
241 RY*(20)N11 892 0.000007837 - 4.106180900
242 RY*(21)N11 893 0.000005469 - 1.151828140
243 RY*(22)N11 894 0.000002107 - 4.914840315
244 RY*(1)F12 895 0.003587993 - 0.828267490
245 RY*(2)F12 896 0.002170485 - 0.795176411
246 RY*(3)F12 897 0.000876225 - 0.896498202
247 RY*(4)F12 898 0.000308653 - 0.499780032
248 RY*(5)F12 899 0.000095811 - 2.034072342
249 RY*(6)F12 900 0.000024681 - 3.743152659
250 RY*(7)F12 901 0.000013914 - 1.380760387
251 RY*(8)F12 902 0.000012387 - 1.762614770
252 RY*(9)F12 903 0.000015812 - 3.237871735
253 RY*(10)F12 904 0.000000825 - 5.660355445
254 RY*(11)F12 905 0.000001925 - 2.017907261
255 RY*(12)F12 906 0.000000048 - 6.219609778
256 RY*(13)F12 907 0.000000020 - 66.472308141
257 RY*(14)F12 908 0.000000725 - 9.103112958
258 RY*(15)F12 909 0.000007476 - 2.224673540
259 RY*(16)F12 910 0.000000435 - 9.005125138
260 RY*(17)F12 911 0.000005431 - 2.225978947
261 RY*(18)F12 912 0.000000503 - 8.938180244
262 RY*(19)F12 913 0.000000316 - 5.754982589
263 RY*(20)F12 914 0.000001350 - 9.127685106
264 RY*(21)F12 915 0.000005337 - 2.303665975
265 RY*(22)F12 916 0.000000342 - 9.107146336
266 RY*(1)H13 917 0.000363667 - 0.716666864
267 RY*(2)H13 918 0.000132942 - 2.330901172
268 RY*(3)H13 919 0.000125237 - 1.861646439
269 RY*(4)H13 920 0.000047199 - 2.773245656
270 RY*(5)H13 921 0.000045908 - 2.510869012
271 BD*(1)C1-N2 0.028764792 - 0.489002069
272 BD*(1)C1-N11 0.027203846 - 0.509155185
273 BD*(2)C1-N11 0.340616190 - -0.025373220
274 BD*(1)C1-H13 0.029792449 - 0.389087821
275 BD*(1)N2-C3 0.026266280 - 0.532368325
276 BD*(2)N2-C3 0.395598668 - -0.027186174
277 BD*(1)C3-C4 0.046539486 - 0.509710543
278 BD*(1)C3-F12 0.064459813 - 0.258717734
279 BD*(1)C4-C5 0.048608700 - 0.494877609
280 BD*(2)C4-C5 0.458644028 - -0.017030215
281 BD*(1)C4-N8 0.020981431 - 0.437327545
282 BD*(1)C5-N6 0.038840683 - 0.406950462
283 BD*(1)C5-N11 0.021249075 - 0.503680135
284 BD*(1)N6-C7 0.032932289 - 0.390321544
285 BD*(1)N6-H10 0.016917677 - 0.359121784
286 BD*(1)C7-N8 0.006874787 - 0.538693984
287 BD*(2)C7-N8 0.297076831 - -0.028023241
288 BD*(1)C7-H9 0.022024606 - 0.365733927

Quote

EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX