WebMO Job Summary

122263: C6H7N aniline Cs, 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) Geom=Connectivity
Method B3LYP
Stoichiometry C6H7N
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -287.694888528 Hartree
Dipole Moment 1.5788 Debye
Server class (123032)
CPU time 56.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.6525397 0.18854842906
b 2.5996347 0.08671447966
c 1.7835266 0.05949204366

Partial Charges

Atom Symbol Charge
1 C -0.098000  
2 C -0.148325  
3 C -0.098000  
4 C -0.170482  
5 C 0.370581  
6 C -0.170482  
7 H 0.068495  
8 N -0.491923  
9 H 0.216534  
10 H 0.216534  
11 H 0.068495  
12 H 0.079664  
13 H 0.077245  
14 H 0.079664  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.32308
2 - 2 - -10.21406
3 - 2 - -10.17129
4 - 2 - -10.17129
5 - 2 - -10.16695
6 - 2 - -10.16694
7 - 2 - -10.16142
8 - 2 - -0.92472
9 - 2 - -0.84076
10 - 2 - -0.74733
11 - 2 - -0.72901
12 - 2 - -0.61517
13 - 2 - -0.60143
14 - 2 - -0.52891
15 - 2 - -0.51318
16 - 2 - -0.48039
17 - 2 - -0.43551
18 - 2 - -0.4328
19 - 2 - -0.42114
20 - 2 - -0.3879
21 - 2 - -0.36114
22 - 2 - -0.34462
23 - 2 - -0.31686
24 - 2 - -0.25478
25 - 2 - -0.21296
26 - 0 - -0.01301
27 - 0 - -0.00393
28 - 0 - 0.00314
29 - 0 - 0.01492
30 - 0 - 0.02108
31 - 0 - 0.04067
32 - 0 - 0.04405
33 - 0 - 0.06448
34 - 0 - 0.06892
35 - 0 - 0.07712
36 - 0 - 0.08603
37 - 0 - 0.09141
38 - 0 - 0.09308
39 - 0 - 0.11928
40 - 0 - 0.12894
41 - 0 - 0.1306
42 - 0 - 0.13205
43 - 0 - 0.1402
44 - 0 - 0.14379
45 - 0 - 0.14516
46 - 0 - 0.16655
47 - 0 - 0.17125
48 - 0 - 0.17861
49 - 0 - 0.18019
50 - 0 - 0.19694
51 - 0 - 0.19721
52 - 0 - 0.2024
53 - 0 - 0.20512
54 - 0 - 0.20836
55 - 0 - 0.21108
56 - 0 - 0.21984
57 - 0 - 0.22321
58 - 0 - 0.23351
59 - 0 - 0.24973
60 - 0 - 0.25386
61 - 0 - 0.26285
62 - 0 - 0.27478
63 - 0 - 0.28407
64 - 0 - 0.29057
65 - 0 - 0.32455
66 - 0 - 0.32542
67 - 0 - 0.34614
68 - 0 - 0.36312
69 - 0 - 0.44205
70 - 0 - 0.44237
71 - 0 - 0.48538
72 - 0 - 0.50648
73 - 0 - 0.52052
74 - 0 - 0.52516
75 - 0 - 0.53294
76 - 0 - 0.53501
77 - 0 - 0.53954
78 - 0 - 0.5442
79 - 0 - 0.54748
80 - 0 - 0.55092
81 - 0 - 0.57001
82 - 0 - 0.60404
83 - 0 - 0.623
84 - 0 - 0.62549
85 - 0 - 0.64522
86 - 0 - 0.64593
87 - 0 - 0.6552
88 - 0 - 0.66622
89 - 0 - 0.67811
90 - 0 - 0.67875
91 - 0 - 0.69704
92 - 0 - 0.7118
93 - 0 - 0.74745
94 - 0 - 0.75661
95 - 0 - 0.77357
96 - 0 - 0.77414
97 - 0 - 0.78248
98 - 0 - 0.80053
99 - 0 - 0.81211
100 - 0 - 0.81212
101 - 0 - 0.81588
102 - 0 - 0.82798
103 - 0 - 0.83864
104 - 0 - 0.84498
105 - 0 - 0.85608
106 - 0 - 0.8675
107 - 0 - 0.87433
108 - 0 - 0.87636
109 - 0 - 0.99402
110 - 0 - 1.0067
111 - 0 - 1.09518
112 - 0 - 1.12124
113 - 0 - 1.124
114 - 0 - 1.13071
115 - 0 - 1.18771
116 - 0 - 1.20911
117 - 0 - 1.23211
118 - 0 - 1.25184
119 - 0 - 1.28292
120 - 0 - 1.29135
121 - 0 - 1.30877
122 - 0 - 1.31565
123 - 0 - 1.33554
124 - 0 - 1.34092
125 - 0 - 1.35362
126 - 0 - 1.387
127 - 0 - 1.42316
128 - 0 - 1.45899
129 - 0 - 1.48467
130 - 0 - 1.49795
131 - 0 - 1.51349
132 - 0 - 1.55089
133 - 0 - 1.55126
134 - 0 - 1.59221
135 - 0 - 1.59659
136 - 0 - 1.63498
137 - 0 - 1.69297
138 - 0 - 1.6999
139 - 0 - 1.75014
140 - 0 - 1.78311
141 - 0 - 1.80542
142 - 0 - 1.85747
143 - 0 - 1.87087
144 - 0 - 1.93264
145 - 0 - 2.00062
146 - 0 - 2.00836
147 - 0 - 2.11674
148 - 0 - 2.16827
149 - 0 - 2.18233
150 - 0 - 2.23368
151 - 0 - 2.29791
152 - 0 - 2.33847
153 - 0 - 2.35026
154 - 0 - 2.47867
155 - 0 - 2.54546
156 - 0 - 2.59595
157 - 0 - 2.60162
158 - 0 - 2.63592
159 - 0 - 2.65918
160 - 0 - 2.67526
161 - 0 - 2.73658
162 - 0 - 2.74466
163 - 0 - 2.75051
164 - 0 - 2.77711
165 - 0 - 2.78077
166 - 0 - 2.82192
167 - 0 - 2.84612
168 - 0 - 2.85134
169 - 0 - 2.85708
170 - 0 - 2.87907
171 - 0 - 2.93826
172 - 0 - 2.98002
173 - 0 - 3.04926
174 - 0 - 3.11335
175 - 0 - 3.12057
176 - 0 - 3.12835
177 - 0 - 3.14232
178 - 0 - 3.19765
179 - 0 - 3.19935
180 - 0 - 3.26941
181 - 0 - 3.29629
182 - 0 - 3.30016
183 - 0 - 3.30774
184 - 0 - 3.32485
185 - 0 - 3.33811
186 - 0 - 3.39992
187 - 0 - 3.42754
188 - 0 - 3.42915
189 - 0 - 3.45763
190 - 0 - 3.46788
191 - 0 - 3.52667
192 - 0 - 3.58101
193 - 0 - 3.58496
194 - 0 - 3.58996
195 - 0 - 3.60831
196 - 0 - 3.61699
197 - 0 - 3.63546
198 - 0 - 3.66753
199 - 0 - 3.75281
200 - 0 - 3.756
201 - 0 - 3.77002
202 - 0 - 3.80912
203 - 0 - 3.81689
204 - 0 - 3.87618
205 - 0 - 3.90657
206 - 0 - 3.93348
207 - 0 - 3.93993
208 - 0 - 3.94509
209 - 0 - 4.00996
210 - 0 - 4.02064
211 - 0 - 4.03957
212 - 0 - 4.35238
213 - 0 - 4.53242
214 - 0 - 4.61955
215 - 0 - 4.76537
216 - 0 - 4.81953
217 - 0 - 4.86341
218 - 0 - 4.99317
219 - 0 - 5.02297
220 - 0 - 5.08706
221 - 0 - 5.10145
222 - 0 - 5.2957
223 - 0 - 5.36911
224 - 0 - 5.38489
225 - 0 - 23.62698
226 - 0 - 23.99914
227 - 0 - 24.01126
228 - 0 - 24.08304
229 - 0 - 24.11009
230 - 0 - 24.1405
231 - 0 - 35.7099
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.18230  
2 C -0.24634  
3 C -0.18230  
4 C -0.25429  
5 C 0.16400  
6 C -0.25429  
7 H 0.19955  
8 N -0.79686  
9 H 0.37157  
10 H 0.37157  
11 H 0.19955  
12 H 0.20290  
13 H 0.20431  
14 H 0.20290  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999161737 - -10.023686413
2 C1 Val(2S) 0.946789004 - -0.157440555
3 C1 Ryd(3S) 0.001236747 - 1.346159207
4 C1 Ryd(4S) 0.000098472 - 1.886339180
5 C1 Ryd(5S) 0.000004430 - 20.289944366
6 C1 Val(2p) 0.985950348 - -0.101605956
7 C1 Ryd(4p) 0.000976532 - 0.517270635
8 C1 Ryd(3p) 0.000375646 - 0.322955650
9 C1 Ryd(5p) 0.000016884 - 2.762264956
10 C1 Val(2p) 1.084297315 - -0.041924121
11 C1 Ryd(4p) 0.004940116 - 0.893915766
12 C1 Ryd(3p) 0.000382928 - 0.484346742
13 C1 Ryd(5p) 0.000156094 - 3.416478256
14 C1 Val(2p) 1.145860419 - -0.046140029
15 C1 Ryd(4p) 0.006650961 - 1.024104989
16 C1 Ryd(3p) 0.000276954 - 0.396185796
17 C1 Ryd(5p) 0.000093834 - 3.449532396
18 C1 Ryd(3d) 0.000339056 - 1.446495072
19 C1 Ryd(4d) 0.000131743 - 3.020854485
20 C1 Ryd(3d) 0.000266728 - 1.385491574
21 C1 Ryd(4d) 0.000103492 - 2.959732465
22 C1 Ryd(3d) 0.000744657 - 2.170560200
23 C1 Ryd(4d) 0.000701887 - 3.558004361
24 C1 Ryd(3d) 0.001289858 - 2.079225116
25 C1 Ryd(4d) 0.000150852 - 3.359475091
26 C1 Ryd(3d) 0.000837842 - 1.904790093
27 C1 Ryd(4d) 0.000460524 - 3.453443319
28 C2 Cor(1S) 1.999140083 - -10.014978575
29 C2 Val(2S) 0.945578228 - -0.151940193
30 C2 Ryd(3S) 0.001278069 - 1.000458175
31 C2 Ryd(4S) 0.000096928 - 1.080098650
32 C2 Ryd(5S) 0.000011669 - 21.549183986
33 C2 Val(2p) 1.048272604 - -0.099805662
34 C2 Ryd(4p) 0.002049824 - 0.500066719
35 C2 Ryd(3p) 0.000369950 - 0.339135633
36 C2 Ryd(5p) 0.000023005 - 2.760599336
37 C2 Val(2p) 1.171193307 - -0.045341483
38 C2 Ryd(4p) 0.006667695 - 1.088319227
39 C2 Ryd(3p) 0.000294920 - 0.509846213
40 C2 Ryd(5p) 0.000056381 - 3.364136329
41 C2 Val(2p) 1.060842993 - -0.041110507
42 C2 Ryd(4p) 0.004874802 - 0.764408509
43 C2 Ryd(3p) 0.000489507 - 0.612398840
44 C2 Ryd(5p) 0.000212181 - 3.317280355
45 C2 Ryd(3d) 0.000330169 - 1.406421875
46 C2 Ryd(4d) 0.000060950 - 2.899666991
47 C2 Ryd(3d) 0.000140748 - 1.508571942
48 C2 Ryd(4d) 0.000145350 - 2.997557709
49 C2 Ryd(3d) 0.000798850 - 2.095932967
50 C2 Ryd(4d) 0.000402361 - 3.482198691
51 C2 Ryd(3d) 0.001066444 - 1.709291015
52 C2 Ryd(4d) 0.000365640 - 3.281330973
53 C2 Ryd(3d) 0.001033052 - 2.384166709
54 C2 Ryd(4d) 0.000540000 - 3.487355844
55 C3 Cor(1S) 1.999161737 - -10.023686413
56 C3 Val(2S) 0.946789004 - -0.157440555
57 C3 Ryd(3S) 0.001236747 - 1.346159207
58 C3 Ryd(4S) 0.000098472 - 1.886339192
59 C3 Ryd(5S) 0.000004430 - 20.289944353
60 C3 Val(2p) 0.985950348 - -0.101605956
61 C3 Ryd(4p) 0.000976532 - 0.517270635
62 C3 Ryd(3p) 0.000375646 - 0.322955650
63 C3 Ryd(5p) 0.000016884 - 2.762264956
64 C3 Val(2p) 1.084297315 - -0.041924121
65 C3 Ryd(4p) 0.004940116 - 0.893915766
66 C3 Ryd(3p) 0.000382928 - 0.484346741
67 C3 Ryd(5p) 0.000156094 - 3.416478256
68 C3 Val(2p) 1.145860419 - -0.046140029
69 C3 Ryd(4p) 0.006650961 - 1.024104989
70 C3 Ryd(3p) 0.000276954 - 0.396185796
71 C3 Ryd(5p) 0.000093834 - 3.449532396
72 C3 Ryd(3d) 0.000339056 - 1.446495072
73 C3 Ryd(4d) 0.000131743 - 3.020854485
74 C3 Ryd(3d) 0.000266728 - 1.385491574
75 C3 Ryd(4d) 0.000103492 - 2.959732465
76 C3 Ryd(3d) 0.000744657 - 2.170560200
77 C3 Ryd(4d) 0.000701887 - 3.558004361
78 C3 Ryd(3d) 0.001289858 - 2.079225116
79 C3 Ryd(4d) 0.000150852 - 3.359475091
80 C3 Ryd(3d) 0.000837842 - 1.904790093
81 C3 Ryd(4d) 0.000460524 - 3.453443319
82 C4 Cor(1S) 1.999038369 - -10.019393199
83 C4 Val(2S) 0.937721097 - -0.153384800
84 C4 Ryd(3S) 0.001562746 - 0.948050397
85 C4 Ryd(4S) 0.000073133 - 1.200637685
86 C4 Ryd(5S) 0.000015780 - 21.564697658
87 C4 Val(2p) 1.067208203 - -0.107366979
88 C4 Ryd(4p) 0.001526349 - 0.519317388
89 C4 Ryd(3p) 0.000452102 - 0.344698047
90 C4 Ryd(5p) 0.000028953 - 2.763892662
91 C4 Val(2p) 1.100521950 - -0.052524540
92 C4 Ryd(4p) 0.004994045 - 0.989415245
93 C4 Ryd(3p) 0.000356210 - 0.543717421
94 C4 Ryd(5p) 0.000153603 - 3.327042581
95 C4 Val(2p) 1.130049409 - -0.051398080
96 C4 Ryd(4p) 0.004864583 - 1.048250650
97 C4 Ryd(3p) 0.000354199 - 0.522912861
98 C4 Ryd(5p) 0.000116443 - 3.333800447
99 C4 Ryd(3d) 0.000241123 - 1.328964437
100 C4 Ryd(4d) 0.000171084 - 3.121938520
101 C4 Ryd(3d) 0.000432125 - 1.284004823
102 C4 Ryd(4d) 0.000050344 - 3.084548804
103 C4 Ryd(3d) 0.000890198 - 2.070505930
104 C4 Ryd(4d) 0.000815820 - 3.652082624
105 C4 Ryd(3d) 0.001314711 - 2.008019474
106 C4 Ryd(4d) 0.000077481 - 3.456099284
107 C4 Ryd(3d) 0.000950003 - 1.842502245
108 C4 Ryd(4d) 0.000304952 - 3.556241160
109 C5 Cor(1S) 1.998990500 - -10.072127234
110 C5 Val(2S) 0.843701712 - -0.126756639
111 C5 Ryd(3S) 0.000981900 - 1.386385248
112 C5 Ryd(4S) 0.000120031 - 4.064187147
113 C5 Ryd(5S) 0.000010598 - 17.747486212
114 C5 Val(2p) 0.967585910 - -0.105034049
115 C5 Ryd(4p) 0.001059740 - 0.603594061
116 C5 Ryd(3p) 0.000460121 - 0.413088038
117 C5 Ryd(5p) 0.000061705 - 2.633652512
118 C5 Val(2p) 0.902542392 - -0.040583144
119 C5 Ryd(4p) 0.006573833 - 1.078975155
120 C5 Ryd(3p) 0.000281467 - 0.594074412
121 C5 Ryd(5p) 0.000133541 - 3.227710031
122 C5 Val(2p) 1.102739036 - -0.061283816
123 C5 Ryd(4p) 0.004113764 - 1.177975905
124 C5 Ryd(3p) 0.000521267 - 0.453117259
125 C5 Ryd(5p) 0.000146521 - 3.154573278
126 C5 Ryd(3d) 0.000870472 - 2.001264257
127 C5 Ryd(4d) 0.000203435 - 2.596527223
128 C5 Ryd(3d) 0.000298935 - 1.978362962
129 C5 Ryd(4d) 0.000095845 - 2.633577441
130 C5 Ryd(3d) 0.000487865 - 2.480634111
131 C5 Ryd(4d) 0.000908164 - 3.429698768
132 C5 Ryd(3d) 0.000831033 - 2.167189326
133 C5 Ryd(4d) 0.000343269 - 3.041378685
134 C5 Ryd(3d) 0.000782782 - 2.583050621
135 C5 Ryd(4d) 0.001152052 - 3.190291768
136 C6 Cor(1S) 1.999038369 - -10.019393199
137 C6 Val(2S) 0.937721097 - -0.153384800
138 C6 Ryd(3S) 0.001562746 - 0.948050395
139 C6 Ryd(4S) 0.000073133 - 1.200637570
140 C6 Ryd(5S) 0.000015780 - 21.564697775
141 C6 Val(2p) 1.067208203 - -0.107366979
142 C6 Ryd(4p) 0.001526349 - 0.519317388
143 C6 Ryd(3p) 0.000452102 - 0.344698047
144 C6 Ryd(5p) 0.000028953 - 2.763892662
145 C6 Val(2p) 1.100521950 - -0.052524540
146 C6 Ryd(4p) 0.004994045 - 0.989415245
147 C6 Ryd(3p) 0.000356210 - 0.543717421
148 C6 Ryd(5p) 0.000153603 - 3.327042581
149 C6 Val(2p) 1.130049409 - -0.051398080
150 C6 Ryd(4p) 0.004864583 - 1.048250650
151 C6 Ryd(3p) 0.000354199 - 0.522912861
152 C6 Ryd(5p) 0.000116443 - 3.333800447
153 C6 Ryd(3d) 0.000241123 - 1.328964437
154 C6 Ryd(4d) 0.000171084 - 3.121938521
155 C6 Ryd(3d) 0.000432125 - 1.284004822
156 C6 Ryd(4d) 0.000050344 - 3.084548804
157 C6 Ryd(3d) 0.000890198 - 2.070505929
158 C6 Ryd(4d) 0.000815820 - 3.652082624
159 C6 Ryd(3d) 0.001314711 - 2.008019474
160 C6 Ryd(4d) 0.000077481 - 3.456099284
161 C6 Ryd(3d) 0.000950003 - 1.842502244
162 C6 Ryd(4d) 0.000304952 - 3.556241161
163 H7 Val(1S) 0.798745887 - 0.040844849
164 H7 Ryd(2S) 0.000833630 - 1.179276475
165 H7 Ryd(3S) 0.000139724 - 1.857104661
166 H7 Ryd(2p) 0.000233656 - 1.949013572
167 H7 Ryd(2p) 0.000145734 - 2.662039953
168 H7 Ryd(2p) 0.000353221 - 2.816661725
169 N8 Cor(1S) 1.999423889 - -14.149387832
170 N8 Val(2S) 1.342451238 - -0.562062580
171 N8 Ryd(3S) 0.000272139 - 1.117255505
172 N8 Ryd(4S) 0.000095756 - 1.426213893
173 N8 Ryd(5S) 0.000000953 - 35.152296827
174 N8 Val(2p) 1.764500242 - -0.245433654
175 N8 Ryd(3p) 0.006355991 - 0.412130800
176 N8 Ryd(4p) 0.000068497 - 0.665824002
177 N8 Ryd(5p) 0.000011937 - 3.902325981
178 N8 Val(2p) 1.302968173 - -0.219463585
179 N8 Ryd(3p) 0.002452725 - 0.520305675
180 N8 Ryd(4p) 0.000422843 - 0.654953364
181 N8 Ryd(5p) 0.000062336 - 4.468415325
182 N8 Val(2p) 1.363027023 - -0.206714146
183 N8 Ryd(3p) 0.002940849 - 0.677884348
184 N8 Ryd(4p) 0.000053692 - 0.763445970
185 N8 Ryd(5p) 0.000033005 - 4.550341560
186 N8 Ryd(3d) 0.001682262 - 1.358971098
187 N8 Ryd(4d) 0.000031184 - 4.877837813
188 N8 Ryd(3d) 0.003658483 - 1.413567611
189 N8 Ryd(4d) 0.000016549 - 4.920190309
190 N8 Ryd(3d) 0.000436933 - 1.595790709
191 N8 Ryd(4d) 0.000195574 - 5.053641592
192 N8 Ryd(3d) 0.003559060 - 1.570795293
193 N8 Ryd(4d) 0.000052267 - 4.945140833
194 N8 Ryd(3d) 0.002055901 - 1.488947224
195 N8 Ryd(4d) 0.000035359 - 4.943600876
196 H9 Val(1S) 0.626581212 - 0.077292013
197 H9 Ryd(2S) 0.000719800 - 1.023974040
198 H9 Ryd(3S) 0.000218190 - 1.934070702
199 H9 Ryd(2p) 0.000493832 - 2.064790991
200 H9 Ryd(2p) 0.000197263 - 2.253455111
201 H9 Ryd(2p) 0.000215807 - 2.631786526
202 H10 Val(1S) 0.626581212 - 0.077292013
203 H10 Ryd(2S) 0.000719800 - 1.023974040
204 H10 Ryd(3S) 0.000218190 - 1.934070702
205 H10 Ryd(2p) 0.000493832 - 2.064790991
206 H10 Ryd(2p) 0.000197263 - 2.253455111
207 H10 Ryd(2p) 0.000215807 - 2.631786526
208 H11 Val(1S) 0.798745887 - 0.040844849
209 H11 Ryd(2S) 0.000833630 - 1.179276475
210 H11 Ryd(3S) 0.000139724 - 1.857104661
211 H11 Ryd(2p) 0.000233656 - 1.949013572
212 H11 Ryd(2p) 0.000145734 - 2.662039953
213 H11 Ryd(2p) 0.000353221 - 2.816661725
214 H12 Val(1S) 0.795721059 - 0.052480771
215 H12 Ryd(2S) 0.000563500 - 1.027287786
216 H12 Ryd(3S) 0.000149632 - 2.039422913
217 H12 Ryd(2p) 0.000200927 - 1.922664012
218 H12 Ryd(2p) 0.000134435 - 2.647419440
219 H12 Ryd(2p) 0.000330056 - 2.811102135
220 H13 Val(1S) 0.794363827 - 0.057069254
221 H13 Ryd(2S) 0.000498048 - 1.025868112
222 H13 Ryd(3S) 0.000147952 - 2.035216460
223 H13 Ryd(2p) 0.000219881 - 1.931334456
224 H13 Ryd(2p) 0.000408665 - 2.902759418
225 H13 Ryd(2p) 0.000047901 - 2.554392590
226 H14 Val(1S) 0.795721059 - 0.052480771
227 H14 Ryd(2S) 0.000563500 - 1.027287786
228 H14 Ryd(3S) 0.000149632 - 2.039422913
229 H14 Ryd(2p) 0.000200927 - 1.922664012
230 H14 Ryd(2p) 0.000134435 - 2.647419440
231 H14 Ryd(2p) 0.000330056 - 2.811102135

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(36.09%)p1.77(63.80%)d0.00(0.11%) 1.001020497 - -0.054780899
2 BD(1)C2(C1) 2s(35.51%)p1.81(64.37%)d0.00(0.12%) 0.993413252 - -0.049901832
3 BD(2)C1(C2) 1s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.986765719 - -0.102150511
4 BD(2)C2(C1) 2s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.049479377 - -0.101142414
5 BD(1)C1(C6) 1s(35.72%)p1.80(64.16%)d0.00(0.12%) 0.986836564 - -0.050990264
6 BD(1)C6(C1) 6s(36.65%)p1.73(63.23%)d0.00(0.11%) 1.004202109 - -0.056928972
7 BD(1)C1(H14) 1s(28.07%)p2.56(71.89%)d0.00(0.05%) 1.196509989 - -0.121476476
8 BD(1)H14(C1) 14s(99.96%)p0.00(0.04%) 0.796080484 - 0.054505849
9 BD(1)C2(C3) 2s(35.51%)p1.81(64.37%)d0.00(0.12%) 0.993413061 - -0.049901879
10 BD(1)C3(C2) 3s(36.09%)p1.77(63.80%)d0.00(0.11%) 1.001020472 - -0.054780927
11 BD(1)C2(H13) 2s(28.85%)p2.46(71.11%)d0.00(0.04%) 1.198516215 - -0.119245538
12 BD(1)H13(C2) 13s(99.96%)p0.00(0.04%) 0.794726124 - 0.059070305
13 BD(1)C3(C4) 3s(35.72%)p1.80(64.16%)d0.00(0.12%) 0.986837565 - -0.050990152
14 BD(1)C4(C3) 4s(36.65%)p1.73(63.23%)d0.00(0.11%) 1.004200884 - -0.056929050
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.986785032 - -0.102425357
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.068435060 - -0.108336500
17 BD(1)C3(H12) 3s(28.07%)p2.56(71.89%)d0.00(0.05%) 1.196510299 - -0.121476723
18 BD(1)H12(C3) 12s(99.96%)p0.00(0.04%) 0.796080484 - 0.054505849
19 BD(1)C4(C5) 4s(34.93%)p1.86(64.93%)d0.00(0.14%) 0.977448822 - -0.053374533
20 BD(1)C5(C4) 5s(35.91%)p1.78(64.04%)d0.00(0.05%) 1.018770980 - -0.073338824
21 BD(1)C4(H11) 4s(28.28%)p2.53(71.68%)d0.00(0.04%) 1.193378112 - -0.127851336
22 BD(1)H11(C4) 11s(99.95%)p0.00(0.05%) 0.799135700 - 0.043261308
23 BD(1)C5(C6) 5s(35.91%)p1.78(64.04%)d0.00(0.05%) 1.018775558 - -0.073343871
24 BD(1)C6(C5) 6s(34.93%)p1.86(64.94%)d0.00(0.14%) 0.977460898 - -0.053378714
25 BD(2)C5(C6) 5s(0.01%)p1.00(99.96%)d0.00(0.03%) 0.968670685 - -0.106069572
26 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.03%) 1.068440415 - -0.108549281
27 BD(1)C5(N8) 5s(27.93%)p2.58(71.99%)d0.00(0.08%) 0.815370849 - -0.069422985
28 BD(1)N8(C5) 8s(37.45%)p1.66(62.35%)d0.01(0.21%) 1.195894118 - -0.303466567
29 BD(1)C6(H7) 6s(28.28%)p2.53(71.68%)d0.00(0.04%) 1.193365557 - -0.127844779
30 BD(1)H7(C6) 7s(99.95%)p0.00(0.05%) 0.799135700 - 0.043261308
31 BD(1)N8(H9) 8s(25.33%)p2.94(74.46%)d0.01(0.21%) 1.368087959 - -0.309800144
32 BD(1)H9(N8) 9s(99.96%)p0.00(0.04%) 0.626810053 - 0.081147349
33 BD(1)N8(H10) 8s(25.33%)p2.94(74.46%)d0.01(0.21%) 1.368087959 - -0.309800144
34 BD(1)H10(N8) 10s(99.96%)p0.00(0.04%) 0.626810053 - 0.081147349
35 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999164429 - -10.023924889
36 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999143052 - -10.015236440
37 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999164429 - -10.023924888
38 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999040583 - -10.019701588
39 CR(1)C5 s(100.00%) 1.998992192 - -10.072193647
40 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999040578 - -10.019701422
41 CR(1)N8 s(100.00%)p0.00(0.00%) 1.999421136 - -14.149569193
42 LP(1)N8 s(11.70%)p7.53(88.16%)d0.01(0.14%) 1.859128024 - -0.302284796
43 RY*(1)C1 s(0.36%)p99.99(90.01%)d26.92(9.63%) 0.006547952 - 1.263151114
44 RY*(2)C1 s(0.36%)p99.99(99.03%)d1.73(0.62%) 0.002310735 - 1.303598604
45 RY*(3)C1 s(0.04%)p99.99(72.22%)d99.99(27.74%) 0.000824171 - 0.633454462
46 RY*(4)C1 s(43.26%)p0.32(13.94%)d0.99(42.80%) 0.000683698 - 1.639776146
47 RY*(5)C1 s(9.06%)p3.47(31.46%)d6.56(59.48%) 0.000566425 - 1.890647126
48 RY*(6)C1 s(1.88%)p2.05(3.86%)d50.08(94.26%) 0.000495709 - 2.491441092
49 RY*(7)C1 s(46.67%)p0.28(13.15%)d0.86(40.18%) 0.000215601 - 2.557017503
50 RY*(8)C1 s(24.47%)p0.20(4.90%)d2.89(70.63%) 0.000118172 - 1.868141478
51 RY*(9)C1 s(2.57%)p15.31(39.35%)d22.61(58.08%) 0.000073874 - 1.418065648
52 RY*(10)C1 s(27.11%)p1.48(40.15%)d1.21(32.74%) 0.000053782 - 1.412754788
53 RY*(11)C1 s(5.23%)p5.45(28.50%)d12.66(66.26%) 0.000035110 - 2.561431386
54 RY*(12)C1 s(0.77%)p99.99(91.40%)d10.18(7.83%) 0.000043543 - 2.599832856
55 RY*(13)C1 s(3.32%)p14.07(46.65%)d15.09(50.04%) 0.000003004 - 2.146570266
56 RY*(14)C1 s(0.00%)p1.00(82.84%)d0.21(17.16%) 0.000000165 - 0.498774632
57 RY*(15)C1 s(0.00%)p1.00(8.31%)d11.03(91.68%) 0.000000246 - 1.657642501
58 RY*(16)C1 s(0.00%)p1.00(0.51%)d99.99(99.49%) 0.000000097 - 2.929047438
59 RY*(17)C1 s(23.01%)p0.63(14.53%)d2.71(62.46%) 0.000007363 - 2.771190664
60 RY*(18)C1 s(0.00%)p1.00(97.53%)d0.03(2.46%) 0.000000004 - 2.809794672
61 RY*(19)C1 s(97.00%)p0.02(1.76%)d0.01(1.24%) 0.000000796 - 19.907072059
62 RY*(20)C1 s(1.16%)p7.34(8.50%)d78.08(90.35%) 0.000002785 - 3.300881361
63 RY*(21)C1 s(0.94%)p41.58(38.96%)d64.14(60.10%) 0.000006795 - 1.863070870
64 RY*(22)C1 s(12.91%)p5.63(72.63%)d1.12(14.46%) 0.000007832 - 2.586739013
65 RY*(1)C2 s(1.47%)p61.11(90.01%)d5.78(8.52%) 0.006430862 - 1.309234364
66 RY*(2)C2 s(0.00%)p1.00(99.47%)d0.01(0.53%) 0.002187784 - 1.360511106
67 RY*(3)C2 s(0.49%)p99.99(83.97%)d31.54(15.54%) 0.001586338 - 0.434062710
68 RY*(4)C2 s(0.00%)p1.00(51.07%)d0.96(48.93%) 0.000711026 - 1.354777107
69 RY*(5)C2 s(48.33%)p0.05(2.36%)d1.02(49.31%) 0.000638186 - 1.746332922
70 RY*(6)C2 s(0.00%)p1.00(0.30%)d99.99(99.69%) 0.000331289 - 3.160901132
71 RY*(7)C2 s(56.29%)p0.18(9.89%)d0.60(33.82%) 0.000204160 - 1.788290509
72 RY*(8)C2 s(33.85%)p0.09(2.94%)d1.87(63.20%) 0.000120032 - 1.396853232
73 RY*(9)C2 s(13.38%)p5.87(78.55%)d0.60(8.06%) 0.000046773 - 4.026260006
74 RY*(10)C2 s(0.00%)p1.00(78.88%)d0.27(21.12%) 0.000055126 - 2.597096866
75 RY*(11)C2 s(26.45%)p0.76(20.04%)d2.02(53.51%) 0.000030428 - 2.062679846
76 RY*(12)C2 s(0.00%)p1.00(28.89%)d2.46(71.11%) 0.000012620 - 3.061521319
77 RY*(13)C2 s(0.06%)p99.99(13.99%)d99.99(85.96%) 0.000002818 - 1.293201088
78 RY*(14)C2 s(0.02%)p84.59(1.63%)d99.99(98.35%) 0.000000908 - 2.958606442
79 RY*(15)C2 s(0.00%)p1.00(0.13%)d99.99(99.87%) 0.000000851 - 1.349301191
80 RY*(16)C2 s(9.90%)p6.72(66.53%)d2.38(23.57%) 0.000000464 - 2.556349899
81 RY*(17)C2 s(0.00%)p1.00(41.45%)d1.41(58.55%) 0.000007034 - 1.873499832
82 RY*(18)C2 s(0.01%)p1.00(99.98%)d0.00(0.01%) 0.000000298 - 2.797581962
83 RY*(19)C2 s(84.32%)p0.18(14.90%)d0.01(0.77%) 0.000000441 - 18.378972267
84 RY*(20)C2 s(3.48%)p1.96(6.83%)d25.74(89.69%) 0.000001516 - 3.436206932
85 RY*(21)C2 s(0.01%)p1.00(99.98%)d0.00(0.01%) 0.000000283 - 0.432630890
86 RY*(22)C2 s(22.06%)p0.38(8.37%)d3.15(69.57%) 0.000001512 - 2.745806748
87 RY*(1)C3 s(0.36%)p99.99(90.01%)d26.92(9.63%) 0.006548003 - 1.263160214
88 RY*(2)C3 s(0.36%)p99.99(99.02%)d1.73(0.62%) 0.002310919 - 1.303522846
89 RY*(3)C3 s(0.53%)p99.99(72.79%)d50.77(26.68%) 0.000779921 - 0.482829783
90 RY*(4)C3 s(42.75%)p0.34(14.53%)d1.00(42.72%) 0.000683187 - 1.628285032
91 RY*(5)C3 s(7.86%)p3.57(28.05%)d8.15(64.08%) 0.000571347 - 2.006513122
92 RY*(6)C3 s(3.06%)p2.13(6.52%)d29.50(90.41%) 0.000514302 - 2.545197440
93 RY*(7)C3 s(46.71%)p0.28(13.13%)d0.86(40.16%) 0.000215690 - 2.556450932
94 RY*(8)C3 s(24.43%)p0.20(4.89%)d2.89(70.68%) 0.000118214 - 1.868204368
95 RY*(9)C3 s(2.61%)p14.91(38.96%)d22.37(58.43%) 0.000074148 - 1.411156786
96 RY*(10)C3 s(27.11%)p1.48(40.17%)d1.21(32.72%) 0.000053782 - 1.412760986
97 RY*(11)C3 s(5.24%)p5.44(28.50%)d12.65(66.26%) 0.000035113 - 2.561361076
98 RY*(12)C3 s(0.77%)p99.99(91.39%)d10.19(7.84%) 0.000043543 - 2.600006780
99 RY*(13)C3 s(3.31%)p14.09(46.65%)d15.11(50.03%) 0.000003002 - 2.146796793
100 RY*(14)C3 s(0.00%)p1.00(82.93%)d0.21(17.07%) 0.000000165 - 0.499531771
101 RY*(15)C3 s(0.00%)p1.00(8.27%)d11.09(91.73%) 0.000000244 - 1.664658695
102 RY*(16)C3 s(0.00%)p1.00(0.51%)d99.99(99.49%) 0.000000099 - 2.920547087
103 RY*(17)C3 s(23.00%)p0.63(14.53%)d2.72(62.46%) 0.000007372 - 2.771969542
104 RY*(18)C3 s(0.00%)p1.00(97.52%)d0.03(2.48%) 0.000000004 - 2.810127611
105 RY*(19)C3 s(96.99%)p0.02(1.92%)d0.01(1.09%) 0.000000757 - 19.921157768
106 RY*(20)C3 s(1.16%)p7.35(8.50%)d78.05(90.34%) 0.000002785 - 3.300685438
107 RY*(21)C3 s(0.91%)p42.78(38.94%)d66.08(60.15%) 0.000006810 - 1.844090574
108 RY*(22)C3 s(12.95%)p5.59(72.45%)d1.13(14.60%) 0.000007849 - 2.591356043
109 RY*(1)C4 s(0.16%)p99.99(88.57%)d71.60(11.27%) 0.005811865 - 1.319641388
110 RY*(2)C4 s(1.72%)p56.24(96.58%)d0.99(1.70%) 0.002325611 - 1.203839862
111 RY*(3)C4 s(26.40%)p1.69(44.53%)d1.10(29.06%) 0.001081663 - 1.174037134
112 RY*(4)C4 s(27.44%)p1.80(49.31%)d0.85(23.25%) 0.001016421 - 0.904824108
113 RY*(5)C4 s(8.64%)p3.52(30.40%)d7.06(60.96%) 0.000408729 - 1.701660885
114 RY*(6)C4 s(8.03%)p2.60(20.87%)d8.86(71.11%) 0.000367953 - 2.156431633
115 RY*(7)C4 s(1.16%)p22.14(25.72%)d62.93(73.12%) 0.000280861 - 1.660966792
116 RY*(8)C4 s(28.69%)p1.16(33.27%)d1.33(38.05%) 0.000142371 - 2.031399168
117 RY*(9)C4 s(11.72%)p2.87(33.67%)d4.66(54.61%) 0.000151917 - 1.705391881
118 RY*(10)C4 s(26.72%)p2.29(61.27%)d0.45(12.01%) 0.000063518 - 2.934119452
119 RY*(11)C4 s(19.54%)p0.76(14.84%)d3.36(65.62%) 0.000042783 - 1.908598118
120 RY*(12)C4 s(2.15%)p35.63(76.75%)d9.79(21.10%) 0.000026573 - 2.222707245
121 RY*(13)C4 s(15.96%)p2.65(42.29%)d2.62(41.75%) 0.000027990 - 2.711731822
122 RY*(14)C4 s(5.54%)p2.04(11.28%)d15.02(83.18%) 0.000022041 - 2.938991874
123 RY*(15)C4 s(0.10%)p99.99(33.05%)d99.99(66.85%) 0.000001513 - 2.313053945
124 RY*(16)C4 s(0.47%)p9.80(4.57%)d99.99(94.96%) 0.000000119 - 2.919238215
125 RY*(17)C4 s(0.57%)p99.99(77.80%)d38.09(21.63%) 0.000000022 - 0.521986210
126 RY*(18)C4 s(0.10%)p99.99(96.87%)d31.85(3.03%) 0.000000023 - 2.840827942
127 RY*(19)C4 s(87.33%)p0.09(7.94%)d0.05(4.73%) 0.000002044 - 19.078496850
128 RY*(20)C4 s(1.15%)p9.53(10.95%)d76.45(87.90%) 0.000001628 - 3.191389669
129 RY*(21)C4 s(24.16%)p1.09(26.36%)d2.05(49.48%) 0.000005292 - 3.101188232
130 RY*(22)C4 s(2.41%)p5.51(13.28%)d34.98(84.31%) 0.000000618 - 1.952943327
131 RY*(1)C5 s(1.02%)p85.81(87.62%)d11.12(11.36%) 0.005117597 - 1.236486965
132 RY*(2)C5 s(0.00%)p1.00(94.07%)d0.06(5.93%) 0.004416070 - 1.312660484
133 RY*(3)C5 s(13.93%)p2.85(39.69%)d3.33(46.38%) 0.001633778 - 1.502288507
134 RY*(4)C5 s(6.94%)p1.20(8.31%)d12.21(84.75%) 0.001111560 - 2.269420878
135 RY*(5)C5 s(0.11%)p99.99(41.70%)d99.99(58.19%) 0.001019404 - 2.731807900
136 RY*(6)C5 s(22.94%)p0.38(8.71%)d2.98(68.34%) 0.000753320 - 1.963641320
137 RY*(7)C5 s(0.95%)p5.19(4.92%)d99.18(94.13%) 0.000464055 - 2.920813907
138 RY*(8)C5 s(12.67%)p4.46(56.55%)d2.43(30.78%) 0.000393282 - 1.012155257
139 RY*(9)C5 s(57.10%)p0.12(6.75%)d0.63(36.14%) 0.000147762 - 1.613433670
140 RY*(10)C5 s(0.00%)p1.00(18.32%)d4.46(81.68%) 0.000127942 - 2.180116551
141 RY*(11)C5 s(37.90%)p0.34(12.87%)d1.30(49.23%) 0.000090365 - 5.989645450
142 RY*(12)C5 s(9.94%)p5.25(52.20%)d3.81(37.86%) 0.000049866 - 2.595780212
143 RY*(13)C5 s(21.19%)p1.93(40.94%)d1.79(37.87%) 0.000049964 - 3.012738822
144 RY*(14)C5 s(0.00%)p1.00(74.47%)d0.34(25.53%) 0.000030952 - 3.106911587
145 RY*(15)C5 s(12.27%)p5.95(73.04%)d1.20(14.69%) 0.000001687 - 2.377809381
146 RY*(16)C5 s(0.00%)p1.00(1.39%)d71.02(98.61%) 0.000002017 - 1.669551304
147 RY*(17)C5 s(0.19%)p99.99(99.09%)d3.85(0.72%) 0.000000041 - 2.765861507
148 RY*(18)C5 s(0.00%)p1.00(66.28%)d0.51(33.72%) 0.000005763 - 1.327250597
149 RY*(19)C5 s(94.85%)p0.01(0.77%)d0.05(4.38%) 0.000000597 - 15.207452929
150 RY*(20)C5 s(6.50%)p0.39(2.53%)d14.00(90.97%) 0.000001191 - 3.298783319
151 RY*(21)C5 s(0.89%)p98.42(87.95%)d12.48(11.16%) 0.000000386 - 0.702808417
152 RY*(22)C5 s(0.84%)p26.00(21.82%)d92.15(77.34%) 0.000000031 - 1.827959472
153 RY*(1)C6 s(0.16%)p99.99(88.57%)d72.69(11.27%) 0.005815610 - 1.319600094
154 RY*(2)C6 s(1.70%)p56.96(96.62%)d0.99(1.69%) 0.002324005 - 1.204289244
155 RY*(3)C6 s(36.51%)p0.81(29.58%)d0.93(33.90%) 0.001064496 - 1.374417339
156 RY*(4)C6 s(17.31%)p3.68(63.65%)d1.10(19.04%) 0.001015860 - 0.687312735
157 RY*(5)C6 s(9.56%)p3.36(32.14%)d6.10(58.30%) 0.000409190 - 1.744230056
158 RY*(6)C6 s(7.27%)p2.36(17.15%)d10.40(75.59%) 0.000361286 - 2.297975120
159 RY*(7)C6 s(0.80%)p34.83(27.82%)d89.35(71.38%) 0.000295185 - 1.465579986
160 RY*(8)C6 s(17.72%)p1.48(26.27%)d3.16(56.01%) 0.000153941 - 1.586332594
161 RY*(9)C6 s(23.05%)p1.78(41.07%)d1.56(35.89%) 0.000141815 - 2.171900341
162 RY*(10)C6 s(26.58%)p2.31(61.41%)d0.45(12.01%) 0.000063457 - 2.940878820
163 RY*(11)C6 s(8.47%)p9.83(83.20%)d0.98(8.34%) 0.000028251 - 2.182243468
164 RY*(12)C6 s(22.73%)p1.76(40.08%)d1.64(37.19%) 0.000028713 - 3.282529982
165 RY*(13)C6 s(8.58%)p0.47(4.05%)d10.18(87.36%) 0.000031089 - 2.630337350
166 RY*(14)C6 s(3.43%)p5.17(17.75%)d22.97(78.82%) 0.000031299 - 1.686817090
167 RY*(15)C6 s(0.11%)p99.99(96.88%)d28.43(3.01%) 0.000000021 - 2.842302548
168 RY*(16)C6 s(1.09%)p4.81(5.25%)d85.85(93.66%) 0.000000024 - 2.898347200
169 RY*(17)C6 s(87.59%)p0.09(8.17%)d0.05(4.24%) 0.000001993 - 19.154351956
170 RY*(18)C6 s(21.75%)p1.10(24.01%)d2.49(54.24%) 0.000004923 - 2.956097575
171 RY*(19)C6 s(0.38%)p99.99(78.31%)d56.52(21.31%) 0.000000025 - 0.512330929
172 RY*(20)C6 s(1.10%)p11.78(12.95%)d78.19(85.96%) 0.000001779 - 3.137372605
173 RY*(21)C6 s(3.08%)p4.45(13.71%)d27.02(83.21%) 0.000000392 - 1.940685736
174 RY*(22)C6 s(1.18%)p26.70(31.55%)d56.91(67.26%) 0.000002102 - 2.477743145
175 RY*(1)H7 s(99.63%)p0.00(0.37%) 0.000837062 - 1.173017573
176 RY*(2)H7 s(0.50%)p99.99(99.50%) 0.000232073 - 1.948416688
177 RY*(3)H7 s(84.13%)p0.19(15.87%) 0.000158232 - 2.173125017
178 RY*(4)H7 s(4.61%)p20.67(95.39%) 0.000042850 - 2.584471261
179 RY*(5)H7 s(11.16%)p7.96(88.84%) 0.000045934 - 2.582649387
180 RY*(1)N8 s(3.13%)p28.12(88.14%)d2.79(8.73%) 0.002850812 - 0.580144712
181 RY*(2)N8 s(0.00%)p1.00(94.91%)d0.05(5.09%) 0.002344170 - 0.826561019
182 RY*(3)N8 s(13.69%)p2.81(38.49%)d3.49(47.82%) 0.000338950 - 1.639016455
183 RY*(4)N8 s(0.00%)p1.00(14.99%)d5.67(85.01%) 0.000288956 - 1.451651266
184 RY*(5)N8 s(42.17%)p1.05(44.15%)d0.32(13.68%) 0.000196712 - 1.162875761
185 RY*(6)N8 s(8.21%)p8.31(68.20%)d2.88(23.60%) 0.000071446 - 2.576281029
186 RY*(7)N8 s(0.00%)p1.00(1.07%)d92.41(98.93%) 0.000070031 - 1.623985209
187 RY*(8)N8 s(29.58%)p1.45(42.87%)d0.93(27.55%) 0.000049675 - 1.308375926
188 RY*(9)N8 s(2.33%)p20.60(48.07%)d21.25(49.59%) 0.000006704 - 0.952704577
189 RY*(10)N8 s(0.28%)p99.99(99.58%)d0.48(0.14%) 0.000001184 - 0.636808210
190 RY*(11)N8 s(0.00%)p1.00(89.32%)d0.12(10.68%) 0.000005044 - 0.875555755
191 RY*(12)N8 s(0.00%)p1.00(94.99%)d0.05(5.01%) 0.000002780 - 4.515827273
192 RY*(13)N8 s(0.29%)p53.64(15.39%)d99.99(84.32%) 0.000002902 - 1.283251389
193 RY*(14)N8 s(0.08%)p16.45(1.25%)d99.99(98.68%) 0.000000347 - 4.793354575
194 RY*(15)N8 s(0.15%)p99.99(99.80%)d0.32(0.05%) 0.000001238 - 3.854685088
195 RY*(16)N8 s(0.00%)p1.00(0.24%)d99.99(99.76%) 0.000000159 - 4.911677447
196 RY*(17)N8 s(95.09%)p0.02(1.65%)d0.03(3.26%) 0.000004935 - 1.298319203
197 RY*(18)N8 s(0.00%)p1.00(4.76%)d20.03(95.24%) 0.000002888 - 4.766633845
198 RY*(19)N8 s(99.77%)p0.00(0.12%)d0.00(0.11%) 0.000000124 - 35.121675649
199 RY*(20)N8 s(0.55%)p3.05(1.68%)d99.99(97.77%) 0.000000638 - 4.874428781
200 RY*(21)N8 s(4.82%)p10.50(50.64%)d9.24(44.54%) 0.000004889 - 2.472944748
201 RY*(22)N8 s(0.04%)p7.07(0.28%)d99.99(99.69%) 0.000001080 - 4.944977738
202 RY*(1)H9 s(87.96%)p0.14(12.04%) 0.000793126 - 1.191505795
203 RY*(2)H9 s(13.24%)p6.56(86.76%) 0.000484681 - 1.884242431
204 RY*(3)H9 s(80.02%)p0.25(19.98%) 0.000209186 - 2.075673211
205 RY*(4)H9 s(9.96%)p9.04(90.04%) 0.000111334 - 2.161910686
206 RY*(5)H9 s(8.87%)p10.28(91.13%) 0.000017724 - 2.590889911
207 RY*(1)H10 s(87.96%)p0.14(12.04%) 0.000793126 - 1.191505795
208 RY*(2)H10 s(13.24%)p6.56(86.76%) 0.000484681 - 1.884242431
209 RY*(3)H10 s(80.02%)p0.25(19.98%) 0.000209186 - 2.075673210
210 RY*(4)H10 s(9.96%)p9.04(90.04%) 0.000111334 - 2.161910686
211 RY*(5)H10 s(8.87%)p10.28(91.13%) 0.000017724 - 2.590889911
212 RY*(1)H11 s(99.63%)p0.00(0.37%) 0.000837062 - 1.173017573
213 RY*(2)H11 s(0.50%)p99.99(99.50%) 0.000232073 - 1.948416688
214 RY*(3)H11 s(84.13%)p0.19(15.87%) 0.000158232 - 2.173125017
215 RY*(4)H11 s(4.61%)p20.67(95.39%) 0.000042850 - 2.584471261
216 RY*(5)H11 s(11.16%)p7.96(88.84%) 0.000045934 - 2.582649388
217 RY*(1)H12 s(98.53%)p0.01(1.47%) 0.000571421 - 1.120479573
218 RY*(2)H12 s(0.01%)p99.99(99.99%) 0.000200936 - 1.922692452
219 RY*(3)H12 s(93.98%)p0.06(6.02%) 0.000157641 - 2.165172528
220 RY*(4)H12 s(1.25%)p78.89(98.75%) 0.000046313 - 2.594509642
221 RY*(5)H12 s(6.27%)p14.95(93.73%) 0.000042813 - 2.643017012
222 RY*(1)H13 s(97.45%)p0.03(2.55%) 0.000510174 - 1.165301917
223 RY*(2)H13 s(0.02%)p99.99(99.98%) 0.000219939 - 1.931859218
224 RY*(3)H13 s(96.38%)p0.04(3.62%) 0.000153379 - 2.126653900
225 RY*(4)H13 s(0.00%)p1.00(100.00%) 0.000047901 - 2.554392590
226 RY*(5)H13 s(6.19%)p15.16(93.81%) 0.000028755 - 2.669362360
227 RY*(1)H14 s(98.53%)p0.01(1.47%) 0.000571421 - 1.120479573
228 RY*(2)H14 s(0.01%)p99.99(99.99%) 0.000200936 - 1.922692452
229 RY*(3)H14 s(93.98%)p0.06(6.02%) 0.000157641 - 2.165172527
230 RY*(4)H14 s(1.25%)p78.89(98.75%) 0.000046313 - 2.594509642
231 RY*(5)H14 s(6.27%)p14.95(93.73%) 0.000042813 - 2.643017013

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.978280963 - -0.687334867
2 BD(2)C1-C2 3, 4 1.675748307 - -0.241635606
3 BD(1)C1-C6 5, 6 1.976840151 - -0.692497888
4 BD(1)C1-H14 7, 8 1.978965778 - -0.508425942
5 BD(1)C2-C3 9, 10 1.978280845 - -0.687334940
6 BD(1)C2-H13 11, 12 1.979322728 - -0.505587993
7 BD(1)C3-C4 13, 14 1.976840388 - -0.692499270
8 BD(2)C3-C4 15, 16 1.707414173 - -0.246648379
9 BD(1)C3-H12 17, 18 1.978966107 - -0.508426047
10 BD(1)C4-C5 19, 20 1.972457030 - -0.692124917
11 BD(1)C4-H11 21, 22 1.978556529 - -0.512399568
12 BD(1)C5-C6 23, 24 1.972462285 - -0.692128623
13 BD(2)C5-C6 25, 26 1.635809979 - -0.247010474
14 BD(1)C5-N8 27, 28 1.991606573 - -0.798762745
15 BD(1)C6-H7 29, 30 1.978542674 - -0.512397477
16 BD(1)N8-H9 31, 32 1.987466652 - -0.643346969
17 BD(1)N8-H10 33, 34 1.987466652 - -0.643346969
18 CR(1)C1 35 1.999164429 - -10.023924889
19 CR(1)C2 36 1.999143052 - -10.015236440
20 CR(1)C3 37 1.999164429 - -10.023924888
21 CR(1)C4 38 1.999040583 - -10.019701588
22 CR(1)C5 39 1.998992192 - -10.072193647
23 CR(1)C6 40 1.999040578 - -10.019701422
24 CR(1)N8 41 1.999421136 - -14.149569193
25 LP(1)N8 42 1.859128023 - -0.302284796
26 RY*(1)C1 43 0.006547952 - 1.263151114
27 RY*(2)C1 44 0.002310735 - 1.303598604
28 RY*(3)C1 45 0.000824171 - 0.633454462
29 RY*(4)C1 46 0.000683698 - 1.639776146
30 RY*(5)C1 47 0.000566425 - 1.890647126
31 RY*(6)C1 48 0.000495709 - 2.491441092
32 RY*(7)C1 49 0.000215601 - 2.557017503
33 RY*(8)C1 50 0.000118172 - 1.868141478
34 RY*(9)C1 51 0.000073874 - 1.418065648
35 RY*(10)C1 52 0.000053782 - 1.412754788
36 RY*(11)C1 53 0.000035110 - 2.561431386
37 RY*(12)C1 54 0.000043543 - 2.599832856
38 RY*(13)C1 55 0.000003004 - 2.146570266
39 RY*(14)C1 56 0.000000165 - 0.498774632
40 RY*(15)C1 57 0.000000246 - 1.657642501
41 RY*(16)C1 58 0.000000097 - 2.929047438
42 RY*(17)C1 59 0.000007363 - 2.771190664
43 RY*(18)C1 60 0.000000004 - 2.809794672
44 RY*(19)C1 61 0.000000796 - 19.907072059
45 RY*(20)C1 62 0.000002785 - 3.300881361
46 RY*(21)C1 63 0.000006795 - 1.863070870
47 RY*(22)C1 64 0.000007832 - 2.586739013
48 RY*(1)C2 65 0.006430862 - 1.309234364
49 RY*(2)C2 66 0.002187784 - 1.360511106
50 RY*(3)C2 67 0.001586338 - 0.434062710
51 RY*(4)C2 68 0.000711026 - 1.354777107
52 RY*(5)C2 69 0.000638186 - 1.746332922
53 RY*(6)C2 70 0.000331289 - 3.160901132
54 RY*(7)C2 71 0.000204160 - 1.788290509
55 RY*(8)C2 72 0.000120032 - 1.396853232
56 RY*(9)C2 73 0.000046773 - 4.026260006
57 RY*(10)C2 74 0.000055126 - 2.597096866
58 RY*(11)C2 75 0.000030428 - 2.062679846
59 RY*(12)C2 76 0.000012620 - 3.061521319
60 RY*(13)C2 77 0.000002818 - 1.293201088
61 RY*(14)C2 78 0.000000908 - 2.958606442
62 RY*(15)C2 79 0.000000851 - 1.349301191
63 RY*(16)C2 80 0.000000464 - 2.556349899
64 RY*(17)C2 81 0.000007034 - 1.873499832
65 RY*(18)C2 82 0.000000298 - 2.797581962
66 RY*(19)C2 83 0.000000441 - 18.378972267
67 RY*(20)C2 84 0.000001516 - 3.436206932
68 RY*(21)C2 85 0.000000283 - 0.432630890
69 RY*(22)C2 86 0.000001512 - 2.745806748
70 RY*(1)C3 87 0.006548003 - 1.263160214
71 RY*(2)C3 88 0.002310919 - 1.303522846
72 RY*(3)C3 89 0.000779921 - 0.482829783
73 RY*(4)C3 90 0.000683187 - 1.628285032
74 RY*(5)C3 91 0.000571347 - 2.006513122
75 RY*(6)C3 92 0.000514302 - 2.545197440
76 RY*(7)C3 93 0.000215690 - 2.556450932
77 RY*(8)C3 94 0.000118214 - 1.868204368
78 RY*(9)C3 95 0.000074148 - 1.411156786
79 RY*(10)C3 96 0.000053782 - 1.412760986
80 RY*(11)C3 97 0.000035113 - 2.561361076
81 RY*(12)C3 98 0.000043543 - 2.600006780
82 RY*(13)C3 99 0.000003002 - 2.146796793
83 RY*(14)C3 100 0.000000165 - 0.499531771
84 RY*(15)C3 101 0.000000244 - 1.664658695
85 RY*(16)C3 102 0.000000099 - 2.920547087
86 RY*(17)C3 103 0.000007372 - 2.771969542
87 RY*(18)C3 104 0.000000004 - 2.810127611
88 RY*(19)C3 105 0.000000757 - 19.921157768
89 RY*(20)C3 106 0.000002785 - 3.300685438
90 RY*(21)C3 107 0.000006810 - 1.844090574
91 RY*(22)C3 108 0.000007849 - 2.591356043
92 RY*(1)C4 109 0.005811865 - 1.319641388
93 RY*(2)C4 110 0.002325611 - 1.203839862
94 RY*(3)C4 111 0.001081663 - 1.174037134
95 RY*(4)C4 112 0.001016421 - 0.904824108
96 RY*(5)C4 113 0.000408729 - 1.701660885
97 RY*(6)C4 114 0.000367953 - 2.156431633
98 RY*(7)C4 115 0.000280861 - 1.660966792
99 RY*(8)C4 116 0.000142371 - 2.031399168
100 RY*(9)C4 117 0.000151917 - 1.705391881
101 RY*(10)C4 118 0.000063518 - 2.934119452
102 RY*(11)C4 119 0.000042783 - 1.908598118
103 RY*(12)C4 120 0.000026573 - 2.222707245
104 RY*(13)C4 121 0.000027990 - 2.711731822
105 RY*(14)C4 122 0.000022041 - 2.938991874
106 RY*(15)C4 123 0.000001513 - 2.313053945
107 RY*(16)C4 124 0.000000119 - 2.919238215
108 RY*(17)C4 125 0.000000022 - 0.521986210
109 RY*(18)C4 126 0.000000023 - 2.840827942
110 RY*(19)C4 127 0.000002044 - 19.078496850
111 RY*(20)C4 128 0.000001628 - 3.191389669
112 RY*(21)C4 129 0.000005292 - 3.101188232
113 RY*(22)C4 130 0.000000618 - 1.952943327
114 RY*(1)C5 131 0.005117597 - 1.236486965
115 RY*(2)C5 132 0.004416070 - 1.312660484
116 RY*(3)C5 133 0.001633778 - 1.502288507
117 RY*(4)C5 134 0.001111560 - 2.269420878
118 RY*(5)C5 135 0.001019404 - 2.731807900
119 RY*(6)C5 136 0.000753320 - 1.963641320
120 RY*(7)C5 137 0.000464055 - 2.920813907
121 RY*(8)C5 138 0.000393282 - 1.012155257
122 RY*(9)C5 139 0.000147762 - 1.613433670
123 RY*(10)C5 140 0.000127942 - 2.180116551
124 RY*(11)C5 141 0.000090365 - 5.989645450
125 RY*(12)C5 142 0.000049866 - 2.595780212
126 RY*(13)C5 143 0.000049964 - 3.012738822
127 RY*(14)C5 144 0.000030952 - 3.106911587
128 RY*(15)C5 145 0.000001687 - 2.377809381
129 RY*(16)C5 146 0.000002017 - 1.669551304
130 RY*(17)C5 147 0.000000041 - 2.765861507
131 RY*(18)C5 148 0.000005763 - 1.327250597
132 RY*(19)C5 149 0.000000597 - 15.207452929
133 RY*(20)C5 150 0.000001191 - 3.298783319
134 RY*(21)C5 151 0.000000386 - 0.702808417
135 RY*(22)C5 152 0.000000031 - 1.827959472
136 RY*(1)C6 153 0.005815610 - 1.319600094
137 RY*(2)C6 154 0.002324005 - 1.204289244
138 RY*(3)C6 155 0.001064496 - 1.374417339
139 RY*(4)C6 156 0.001015860 - 0.687312735
140 RY*(5)C6 157 0.000409190 - 1.744230056
141 RY*(6)C6 158 0.000361286 - 2.297975120
142 RY*(7)C6 159 0.000295185 - 1.465579986
143 RY*(8)C6 160 0.000153941 - 1.586332594
144 RY*(9)C6 161 0.000141815 - 2.171900341
145 RY*(10)C6 162 0.000063457 - 2.940878820
146 RY*(11)C6 163 0.000028251 - 2.182243468
147 RY*(12)C6 164 0.000028713 - 3.282529982
148 RY*(13)C6 165 0.000031089 - 2.630337350
149 RY*(14)C6 166 0.000031299 - 1.686817090
150 RY*(15)C6 167 0.000000021 - 2.842302548
151 RY*(16)C6 168 0.000000024 - 2.898347200
152 RY*(17)C6 169 0.000001993 - 19.154351956
153 RY*(18)C6 170 0.000004923 - 2.956097575
154 RY*(19)C6 171 0.000000025 - 0.512330929
155 RY*(20)C6 172 0.000001779 - 3.137372605
156 RY*(21)C6 173 0.000000392 - 1.940685736
157 RY*(22)C6 174 0.000002102 - 2.477743145
158 RY*(1)H7 175 0.000837062 - 1.173017573
159 RY*(2)H7 176 0.000232073 - 1.948416688
160 RY*(3)H7 177 0.000158232 - 2.173125017
161 RY*(4)H7 178 0.000042850 - 2.584471261
162 RY*(5)H7 179 0.000045934 - 2.582649387
163 RY*(1)N8 180 0.002850812 - 0.580144712
164 RY*(2)N8 181 0.002344170 - 0.826561019
165 RY*(3)N8 182 0.000338950 - 1.639016455
166 RY*(4)N8 183 0.000288956 - 1.451651266
167 RY*(5)N8 184 0.000196712 - 1.162875761
168 RY*(6)N8 185 0.000071446 - 2.576281029
169 RY*(7)N8 186 0.000070031 - 1.623985209
170 RY*(8)N8 187 0.000049675 - 1.308375926
171 RY*(9)N8 188 0.000006704 - 0.952704577
172 RY*(10)N8 189 0.000001184 - 0.636808210
173 RY*(11)N8 190 0.000005044 - 0.875555755
174 RY*(12)N8 191 0.000002780 - 4.515827273
175 RY*(13)N8 192 0.000002902 - 1.283251389
176 RY*(14)N8 193 0.000000347 - 4.793354575
177 RY*(15)N8 194 0.000001238 - 3.854685088
178 RY*(16)N8 195 0.000000159 - 4.911677447
179 RY*(17)N8 196 0.000004935 - 1.298319203
180 RY*(18)N8 197 0.000002888 - 4.766633845
181 RY*(19)N8 198 0.000000124 - 35.121675649
182 RY*(20)N8 199 0.000000638 - 4.874428781
183 RY*(21)N8 200 0.000004889 - 2.472944748
184 RY*(22)N8 201 0.000001080 - 4.944977738
185 RY*(1)H9 202 0.000793126 - 1.191505795
186 RY*(2)H9 203 0.000484681 - 1.884242431
187 RY*(3)H9 204 0.000209186 - 2.075673211
188 RY*(4)H9 205 0.000111334 - 2.161910686
189 RY*(5)H9 206 0.000017724 - 2.590889911
190 RY*(1)H10 207 0.000793126 - 1.191505795
191 RY*(2)H10 208 0.000484681 - 1.884242431
192 RY*(3)H10 209 0.000209186 - 2.075673210
193 RY*(4)H10 210 0.000111334 - 2.161910686
194 RY*(5)H10 211 0.000017724 - 2.590889911
195 RY*(1)H11 212 0.000837062 - 1.173017573
196 RY*(2)H11 213 0.000232073 - 1.948416688
197 RY*(3)H11 214 0.000158232 - 2.173125017
198 RY*(4)H11 215 0.000042850 - 2.584471261
199 RY*(5)H11 216 0.000045934 - 2.582649388
200 RY*(1)H12 217 0.000571421 - 1.120479573
201 RY*(2)H12 218 0.000200936 - 1.922692452
202 RY*(3)H12 219 0.000157641 - 2.165172528
203 RY*(4)H12 220 0.000046313 - 2.594509642
204 RY*(5)H12 221 0.000042813 - 2.643017012
205 RY*(1)H13 222 0.000510174 - 1.165301917
206 RY*(2)H13 223 0.000219939 - 1.931859218
207 RY*(3)H13 224 0.000153379 - 2.126653900
208 RY*(4)H13 225 0.000047901 - 2.554392590
209 RY*(5)H13 226 0.000028755 - 2.669362360
210 RY*(1)H14 227 0.000571421 - 1.120479573
211 RY*(2)H14 228 0.000200936 - 1.922692452
212 RY*(3)H14 229 0.000157641 - 2.165172527
213 RY*(4)H14 230 0.000046313 - 2.594509642
214 RY*(5)H14 231 0.000042813 - 2.643017013
215 BD*(1)C1-C2 0.016152785 - 0.582652136
216 BD*(2)C1-C2 0.360496790 - 0.038342682
217 BD*(1)C1-C6 0.014198521 - 0.584578652
218 BD*(1)C1-H14 0.013624694 - 0.441455315
219 BD*(1)C2-C3 0.016152686 - 0.582652134
220 BD*(1)C2-H13 0.013919611 - 0.445412760
221 BD*(1)C3-C4 0.014198060 - 0.584580068
222 BD*(2)C3-C4 0.347805920 - 0.035886521
223 BD*(1)C3-H12 0.013624676 - 0.441455173
224 BD*(1)C4-C5 0.023762771 - 0.565411560
225 BD*(1)C4-H11 0.013957283 - 0.427809540
226 BD*(1)C5-C6 0.023774170 - 0.565406037
227 BD*(2)C5-C6 0.401301120 - 0.032391621
228 BD*(1)C5-N8 0.019658394 - 0.425873194
229 BD*(1)C6-H7 0.013958583 - 0.427814005
230 BD*(1)N8-H9 0.007431360 - 0.414694174
231 BD*(1)N8-H10 0.007431360 - 0.414694174

Quote

A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985.