WebMO Job Summary

33175: C7H9N p-toluidine 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 C7H9N
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -327.022519191 Hartree
Dipole Moment 1.3298 Debye
Server class (33656)
CPU time 107.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.5043560 0.18360555288
b 1.4524246 0.04844766975
c 1.1587112 0.03865044530

Partial Charges

Atom Symbol Charge
1 C -0.532869  
2 C 0.814652  
3 C -0.532601  
4 C -0.035612  
5 C 0.263821  
6 C -0.035612  
7 C -0.532601  
8 H 0.076316  
9 H 0.068336  
10 N -0.498347  
11 H 0.216319  
12 H 0.216319  
13 H 0.068336  
14 H 0.076316  
15 H 0.117368  
16 H 0.117368  
17 H 0.132492  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.31979
2 - 2 - -10.20926
3 - 2 - -10.16881
4 - 2 - -10.16665
5 - 2 - -10.16656
6 - 2 - -10.16467
7 - 2 - -10.16467
8 - 2 - -10.16164
9 - 2 - -0.92096
10 - 2 - -0.84347
11 - 2 - -0.75686
12 - 2 - -0.74438
13 - 2 - -0.67539
14 - 2 - -0.61486
15 - 2 - -0.58394
16 - 2 - -0.52089
17 - 2 - -0.51349
18 - 2 - -0.46227
19 - 2 - -0.44243
20 - 2 - -0.42746
21 - 2 - -0.41831
22 - 2 - -0.417
23 - 2 - -0.38098
24 - 2 - -0.37842
25 - 2 - -0.35395
26 - 2 - -0.33788
27 - 2 - -0.30593
28 - 2 - -0.25219
29 - 2 - -0.20583
30 - 0 - -0.01242
31 - 0 - -0.00279
32 - 0 - 0.00419
33 - 0 - 0.01223
34 - 0 - 0.02016
35 - 0 - 0.03158
36 - 0 - 0.04457
37 - 0 - 0.05508
38 - 0 - 0.06195
39 - 0 - 0.06633
40 - 0 - 0.07325
41 - 0 - 0.07658
42 - 0 - 0.08686
43 - 0 - 0.0907
44 - 0 - 0.11165
45 - 0 - 0.11646
46 - 0 - 0.11752
47 - 0 - 0.12848
48 - 0 - 0.13984
49 - 0 - 0.14191
50 - 0 - 0.14535
51 - 0 - 0.16077
52 - 0 - 0.16195
53 - 0 - 0.16314
54 - 0 - 0.16624
55 - 0 - 0.17701
56 - 0 - 0.18311
57 - 0 - 0.19539
58 - 0 - 0.201
59 - 0 - 0.2036
60 - 0 - 0.20505
61 - 0 - 0.21102
62 - 0 - 0.21462
63 - 0 - 0.21622
64 - 0 - 0.23237
65 - 0 - 0.23492
66 - 0 - 0.23613
67 - 0 - 0.24082
68 - 0 - 0.2519
69 - 0 - 0.25277
70 - 0 - 0.26738
71 - 0 - 0.2702
72 - 0 - 0.27323
73 - 0 - 0.29006
74 - 0 - 0.29624
75 - 0 - 0.311
76 - 0 - 0.34026
77 - 0 - 0.342
78 - 0 - 0.35045
79 - 0 - 0.37315
80 - 0 - 0.42322
81 - 0 - 0.45495
82 - 0 - 0.46186
83 - 0 - 0.48365
84 - 0 - 0.50699
85 - 0 - 0.51222
86 - 0 - 0.52407
87 - 0 - 0.53216
88 - 0 - 0.53483
89 - 0 - 0.53887
90 - 0 - 0.54603
91 - 0 - 0.55029
92 - 0 - 0.5531
93 - 0 - 0.5798
94 - 0 - 0.60033
95 - 0 - 0.60547
96 - 0 - 0.6121
97 - 0 - 0.62862
98 - 0 - 0.63136
99 - 0 - 0.63989
100 - 0 - 0.65417
101 - 0 - 0.65585
102 - 0 - 0.66608
103 - 0 - 0.67773
104 - 0 - 0.68664
105 - 0 - 0.68693
106 - 0 - 0.69794
107 - 0 - 0.71188
108 - 0 - 0.74085
109 - 0 - 0.74814
110 - 0 - 0.76037
111 - 0 - 0.76502
112 - 0 - 0.77927
113 - 0 - 0.78563
114 - 0 - 0.80571
115 - 0 - 0.80901
116 - 0 - 0.82377
117 - 0 - 0.82931
118 - 0 - 0.83675
119 - 0 - 0.85672
120 - 0 - 0.85957
121 - 0 - 0.86869
122 - 0 - 0.86963
123 - 0 - 0.88754
124 - 0 - 0.88992
125 - 0 - 0.93213
126 - 0 - 0.98981
127 - 0 - 1.00875
128 - 0 - 1.03468
129 - 0 - 1.04846
130 - 0 - 1.09169
131 - 0 - 1.11213
132 - 0 - 1.14245
133 - 0 - 1.14943
134 - 0 - 1.17869
135 - 0 - 1.19068
136 - 0 - 1.19756
137 - 0 - 1.25201
138 - 0 - 1.27071
139 - 0 - 1.27157
140 - 0 - 1.28461
141 - 0 - 1.30992
142 - 0 - 1.32826
143 - 0 - 1.3314
144 - 0 - 1.35523
145 - 0 - 1.37011
146 - 0 - 1.37497
147 - 0 - 1.39702
148 - 0 - 1.4031
149 - 0 - 1.44713
150 - 0 - 1.46756
151 - 0 - 1.49784
152 - 0 - 1.49878
153 - 0 - 1.5234
154 - 0 - 1.57502
155 - 0 - 1.6031
156 - 0 - 1.61535
157 - 0 - 1.65979
158 - 0 - 1.68683
159 - 0 - 1.70301
160 - 0 - 1.74665
161 - 0 - 1.75851
162 - 0 - 1.79072
163 - 0 - 1.80519
164 - 0 - 1.82339
165 - 0 - 1.84117
166 - 0 - 1.89722
167 - 0 - 1.9231
168 - 0 - 1.93826
169 - 0 - 1.95673
170 - 0 - 2.00931
171 - 0 - 2.04272
172 - 0 - 2.10117
173 - 0 - 2.14504
174 - 0 - 2.21594
175 - 0 - 2.24352
176 - 0 - 2.26329
177 - 0 - 2.28892
178 - 0 - 2.30009
179 - 0 - 2.36196
180 - 0 - 2.36791
181 - 0 - 2.38143
182 - 0 - 2.45683
183 - 0 - 2.52938
184 - 0 - 2.53008
185 - 0 - 2.55612
186 - 0 - 2.60044
187 - 0 - 2.6367
188 - 0 - 2.65923
189 - 0 - 2.68408
190 - 0 - 2.72192
191 - 0 - 2.74146
192 - 0 - 2.75555
193 - 0 - 2.75969
194 - 0 - 2.77586
195 - 0 - 2.79084
196 - 0 - 2.81636
197 - 0 - 2.83556
198 - 0 - 2.86949
199 - 0 - 2.89159
200 - 0 - 2.90293
201 - 0 - 2.94756
202 - 0 - 2.99641
203 - 0 - 3.06359
204 - 0 - 3.0673
205 - 0 - 3.11983
206 - 0 - 3.13242
207 - 0 - 3.13312
208 - 0 - 3.14962
209 - 0 - 3.15493
210 - 0 - 3.21965
211 - 0 - 3.2602
212 - 0 - 3.26761
213 - 0 - 3.32366
214 - 0 - 3.33887
215 - 0 - 3.35161
216 - 0 - 3.37044
217 - 0 - 3.39691
218 - 0 - 3.39983
219 - 0 - 3.41167
220 - 0 - 3.44473
221 - 0 - 3.4568
222 - 0 - 3.48437
223 - 0 - 3.52704
224 - 0 - 3.54395
225 - 0 - 3.56766
226 - 0 - 3.57332
227 - 0 - 3.60238
228 - 0 - 3.61276
229 - 0 - 3.62188
230 - 0 - 3.63982
231 - 0 - 3.65438
232 - 0 - 3.67025
233 - 0 - 3.7018
234 - 0 - 3.74808
235 - 0 - 3.78809
236 - 0 - 3.80839
237 - 0 - 3.81775
238 - 0 - 3.84286
239 - 0 - 3.85185
240 - 0 - 3.93905
241 - 0 - 3.95496
242 - 0 - 3.98343
243 - 0 - 3.99636
244 - 0 - 4.05834
245 - 0 - 4.07062
246 - 0 - 4.10032
247 - 0 - 4.17238
248 - 0 - 4.263
249 - 0 - 4.30825
250 - 0 - 4.38542
251 - 0 - 4.54375
252 - 0 - 4.68022
253 - 0 - 4.81917
254 - 0 - 4.81998
255 - 0 - 4.86463
256 - 0 - 5.00018
257 - 0 - 5.02775
258 - 0 - 5.09723
259 - 0 - 5.10989
260 - 0 - 5.3033
261 - 0 - 5.37394
262 - 0 - 5.38154
263 - 0 - 23.64922
264 - 0 - 23.94771
265 - 0 - 24.03767
266 - 0 - 24.05552
267 - 0 - 24.12731
268 - 0 - 24.14291
269 - 0 - 24.22639
270 - 0 - 35.71463
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.58114  
2 C -0.07426  
3 C -0.18195  
4 C -0.24465  
5 C 0.15673  
6 C -0.24465  
7 C -0.18195  
8 H 0.19982  
9 H 0.19900  
10 N -0.79941  
11 H 0.37014  
12 H 0.37014  
13 H 0.19900  
14 H 0.19982  
15 H 0.20369  
16 H 0.20369  
17 H 0.20597  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999306034 - -10.017513757
2 C1 Val(2S) 1.075579782 - -0.234754798
3 C1 Ryd(4S) 0.000606572 - 0.834183532
4 C1 Ryd(3S) 0.000047315 - 0.767005400
5 C1 Ryd(5S) 0.000002753 - 23.155193119
6 C1 Val(2p) 1.204975795 - -0.089590441
7 C1 Ryd(4p) 0.000393315 - 0.541738103
8 C1 Ryd(3p) 0.000053640 - 0.236960543
9 C1 Ryd(5p) 0.000044794 - 3.161579908
10 C1 Val(2p) 1.077683125 - -0.079774950
11 C1 Ryd(4p) 0.001035867 - 0.545623795
12 C1 Ryd(3p) 0.000304597 - 0.297970817
13 C1 Ryd(5p) 0.000102191 - 3.249847880
14 C1 Val(2p) 1.212161804 - -0.088540463
15 C1 Ryd(4p) 0.003510420 - 0.608298992
16 C1 Ryd(3p) 0.000106292 - 0.263359701
17 C1 Ryd(5p) 0.000038101 - 3.324869042
18 C1 Ryd(3d) 0.000811095 - 1.688832600
19 C1 Ryd(4d) 0.000011419 - 2.752204770
20 C1 Ryd(3d) 0.001008234 - 1.785810438
21 C1 Ryd(4d) 0.000045911 - 2.911780339
22 C1 Ryd(3d) 0.000404104 - 1.818234809
23 C1 Ryd(4d) 0.000106385 - 2.966002928
24 C1 Ryd(3d) 0.001455934 - 1.940615248
25 C1 Ryd(4d) 0.000121568 - 3.142061469
26 C1 Ryd(3d) 0.001180752 - 1.854129876
27 C1 Ryd(4d) 0.000041216 - 3.020127473
28 C2 Cor(1S) 1.999023457 - -10.022335278
29 C2 Val(2S) 0.883944466 - -0.125972712
30 C2 Ryd(4S) 0.000557582 - 0.984675219
31 C2 Ryd(3S) 0.000216271 - 0.973749727
32 C2 Ryd(5S) 0.000012612 - 21.813766361
33 C2 Val(2p) 1.028884596 - -0.089188668
34 C2 Ryd(4p) 0.001696467 - 0.584567194
35 C2 Ryd(3p) 0.000341368 - 0.572375989
36 C2 Ryd(5p) 0.000073787 - 2.604846859
37 C2 Val(2p) 1.059471088 - -0.047001231
38 C2 Ryd(4p) 0.006160940 - 1.290138962
39 C2 Ryd(3p) 0.000281074 - 0.863039093
40 C2 Ryd(5p) 0.000100628 - 3.355890204
41 C2 Val(2p) 1.084545442 - -0.041493306
42 C2 Ryd(4p) 0.003306051 - 0.990130514
43 C2 Ryd(3p) 0.000410274 - 0.618181835
44 C2 Ryd(5p) 0.000160083 - 3.571162315
45 C2 Ryd(3d) 0.000308380 - 1.345703142
46 C2 Ryd(4d) 0.000243272 - 3.287071033
47 C2 Ryd(3d) 0.000126927 - 1.369021780
48 C2 Ryd(4d) 0.000230472 - 3.274554762
49 C2 Ryd(3d) 0.000724029 - 1.914282215
50 C2 Ryd(4d) 0.000925208 - 3.768596727
51 C2 Ryd(3d) 0.000805270 - 1.669392315
52 C2 Ryd(4d) 0.000140278 - 3.546580244
53 C2 Ryd(3d) 0.000816130 - 2.208373858
54 C2 Ryd(4d) 0.000748894 - 3.557598085
55 C3 Cor(1S) 1.999052636 - -10.015952860
56 C3 Val(2S) 0.935162940 - -0.144056881
57 C3 Ryd(4S) 0.001143232 - 1.339863068
58 C3 Ryd(3S) 0.000128445 - 1.081669156
59 C3 Ryd(5S) 0.000012211 - 21.102193460
60 C3 Val(2p) 0.997653424 - -0.099066913
61 C3 Ryd(4p) 0.000882275 - 0.532309858
62 C3 Ryd(3p) 0.000494388 - 0.322533921
63 C3 Ryd(5p) 0.000017668 - 2.815356561
64 C3 Val(2p) 1.086541408 - -0.040324829
65 C3 Ryd(4p) 0.004524769 - 0.988922423
66 C3 Ryd(3p) 0.000361162 - 0.594337753
67 C3 Ryd(5p) 0.000139082 - 3.482063138
68 C3 Val(2p) 1.144637916 - -0.042846480
69 C3 Ryd(4p) 0.005798884 - 1.048813559
70 C3 Ryd(3p) 0.000289426 - 0.493815339
71 C3 Ryd(5p) 0.000101767 - 3.408385102
72 C3 Ryd(3d) 0.000346143 - 1.444535378
73 C3 Ryd(4d) 0.000153689 - 3.043653253
74 C3 Ryd(3d) 0.000310464 - 1.396207940
75 C3 Ryd(4d) 0.000058177 - 2.992860423
76 C3 Ryd(3d) 0.000751688 - 2.132662067
77 C3 Ryd(4d) 0.000764104 - 3.607707563
78 C3 Ryd(3d) 0.001248142 - 2.094509979
79 C3 Ryd(4d) 0.000081924 - 3.425724722
80 C3 Ryd(3d) 0.000911873 - 1.922685536
81 C3 Ryd(4d) 0.000381496 - 3.510060838
82 C4 Cor(1S) 1.999039861 - -10.016555780
83 C4 Val(2S) 0.935141720 - -0.149489020
84 C4 Ryd(3S) 0.001626858 - 1.002985219
85 C4 Ryd(4S) 0.000099766 - 1.365468762
86 C4 Ryd(5S) 0.000013334 - 21.243735802
87 C4 Val(2p) 1.062171883 - -0.104430350
88 C4 Ryd(4p) 0.001344405 - 0.527224200
89 C4 Ryd(3p) 0.000468278 - 0.352953479
90 C4 Ryd(5p) 0.000032852 - 2.765877692
91 C4 Val(2p) 1.097524619 - -0.047754317
92 C4 Ryd(4p) 0.004833980 - 1.014337585
93 C4 Ryd(3p) 0.000321593 - 0.614554382
94 C4 Ryd(5p) 0.000154178 - 3.334935341
95 C4 Val(2p) 1.131265879 - -0.048794811
96 C4 Ryd(4p) 0.004988397 - 1.083005525
97 C4 Ryd(3p) 0.000302231 - 0.528410293
98 C4 Ryd(5p) 0.000111375 - 3.337575020
99 C4 Ryd(3d) 0.000245931 - 1.322184512
100 C4 Ryd(4d) 0.000175502 - 3.151201695
101 C4 Ryd(3d) 0.000428957 - 1.270810416
102 C4 Ryd(4d) 0.000050916 - 3.106810034
103 C4 Ryd(3d) 0.000860042 - 2.077914615
104 C4 Ryd(4d) 0.000804862 - 3.676270757
105 C4 Ryd(3d) 0.001298237 - 2.025924324
106 C4 Ryd(4d) 0.000077626 - 3.485575563
107 C4 Ryd(3d) 0.000952542 - 1.840903860
108 C4 Ryd(4d) 0.000318474 - 3.584671498
109 C5 Cor(1S) 1.998976572 - -10.067275668
110 C5 Val(2S) 0.841709510 - -0.122507173
111 C5 Ryd(3S) 0.000960828 - 1.300821907
112 C5 Ryd(4S) 0.000172458 - 2.916209595
113 C5 Ryd(5S) 0.000013616 - 18.999368867
114 C5 Val(2p) 0.977564502 - -0.101770912
115 C5 Ryd(4p) 0.001092222 - 0.611451931
116 C5 Ryd(3p) 0.000411342 - 0.418623895
117 C5 Ryd(5p) 0.000058238 - 2.641680549
118 C5 Val(2p) 0.903055843 - -0.037614162
119 C5 Ryd(4p) 0.006405934 - 1.090454988
120 C5 Ryd(3p) 0.000243572 - 0.664956706
121 C5 Ryd(5p) 0.000136344 - 3.232843125
122 C5 Val(2p) 1.101776317 - -0.057120561
123 C5 Ryd(4p) 0.004073403 - 1.179010395
124 C5 Ryd(3p) 0.000541187 - 0.453072749
125 C5 Ryd(5p) 0.000146120 - 3.179281193
126 C5 Ryd(3d) 0.000854818 - 2.020514426
127 C5 Ryd(4d) 0.000198747 - 2.587637182
128 C5 Ryd(3d) 0.000298145 - 1.997957582
129 C5 Ryd(4d) 0.000095956 - 2.623660901
130 C5 Ryd(3d) 0.000493880 - 2.491751491
131 C5 Ryd(4d) 0.000902183 - 3.424874941
132 C5 Ryd(3d) 0.000814242 - 2.182675570
133 C5 Ryd(4d) 0.000270124 - 3.029473852
134 C5 Ryd(3d) 0.000810770 - 2.585444701
135 C5 Ryd(4d) 0.001188161 - 3.170356555
136 C6 Cor(1S) 1.999039861 - -10.016555780
137 C6 Val(2S) 0.935141720 - -0.149489020
138 C6 Ryd(3S) 0.001626858 - 1.002985208
139 C6 Ryd(4S) 0.000099766 - 1.365468033
140 C6 Ryd(5S) 0.000013334 - 21.243736542
141 C6 Val(2p) 1.062171883 - -0.104430350
142 C6 Ryd(4p) 0.001344405 - 0.527224200
143 C6 Ryd(3p) 0.000468278 - 0.352953478
144 C6 Ryd(5p) 0.000032852 - 2.765877693
145 C6 Val(2p) 1.097524619 - -0.047754317
146 C6 Ryd(4p) 0.004833980 - 1.014337585
147 C6 Ryd(3p) 0.000321593 - 0.614554381
148 C6 Ryd(5p) 0.000154178 - 3.334935342
149 C6 Val(2p) 1.131265879 - -0.048794811
150 C6 Ryd(4p) 0.004988397 - 1.083005525
151 C6 Ryd(3p) 0.000302231 - 0.528410292
152 C6 Ryd(5p) 0.000111375 - 3.337575021
153 C6 Ryd(3d) 0.000245931 - 1.322184512
154 C6 Ryd(4d) 0.000175502 - 3.151201695
155 C6 Ryd(3d) 0.000428957 - 1.270810416
156 C6 Ryd(4d) 0.000050916 - 3.106810035
157 C6 Ryd(3d) 0.000860042 - 2.077914615
158 C6 Ryd(4d) 0.000804862 - 3.676270757
159 C6 Ryd(3d) 0.001298237 - 2.025924324
160 C6 Ryd(4d) 0.000077626 - 3.485575563
161 C6 Ryd(3d) 0.000952542 - 1.840903860
162 C6 Ryd(4d) 0.000318474 - 3.584671499
163 C7 Cor(1S) 1.999052636 - -10.015952860
164 C7 Val(2S) 0.935162940 - -0.144056881
165 C7 Ryd(4S) 0.001143232 - 1.339863040
166 C7 Ryd(3S) 0.000128445 - 1.081668636
167 C7 Ryd(5S) 0.000012211 - 21.102194008
168 C7 Val(2p) 0.997653424 - -0.099066913
169 C7 Ryd(4p) 0.000882275 - 0.532309858
170 C7 Ryd(3p) 0.000494388 - 0.322533921
171 C7 Ryd(5p) 0.000017668 - 2.815356561
172 C7 Val(2p) 1.086541408 - -0.040324829
173 C7 Ryd(4p) 0.004524769 - 0.988922423
174 C7 Ryd(3p) 0.000361162 - 0.594337753
175 C7 Ryd(5p) 0.000139082 - 3.482063138
176 C7 Val(2p) 1.144637916 - -0.042846480
177 C7 Ryd(4p) 0.005798884 - 1.048813559
178 C7 Ryd(3p) 0.000289426 - 0.493815339
179 C7 Ryd(5p) 0.000101767 - 3.408385102
180 C7 Ryd(3d) 0.000346143 - 1.444535378
181 C7 Ryd(4d) 0.000153689 - 3.043653253
182 C7 Ryd(3d) 0.000310464 - 1.396207940
183 C7 Ryd(4d) 0.000058177 - 2.992860423
184 C7 Ryd(3d) 0.000751688 - 2.132662067
185 C7 Ryd(4d) 0.000764104 - 3.607707563
186 C7 Ryd(3d) 0.001248142 - 2.094509979
187 C7 Ryd(4d) 0.000081924 - 3.425724722
188 C7 Ryd(3d) 0.000911873 - 1.922685536
189 C7 Ryd(4d) 0.000381496 - 3.510060838
190 H8 Val(1S) 0.798649054 - 0.052223448
191 H8 Ryd(2S) 0.000719429 - 1.244948634
192 H8 Ryd(3S) 0.000143581 - 1.845125574
193 H8 Ryd(2p) 0.000194728 - 1.946906373
194 H8 Ryd(2p) 0.000133150 - 2.671485555
195 H8 Ryd(2p) 0.000341476 - 2.849488533
196 H9 Val(1S) 0.799180442 - 0.042457187
197 H9 Ryd(2S) 0.000940170 - 1.171409249
198 H9 Ryd(3S) 0.000143621 - 1.857807530
199 H9 Ryd(2p) 0.000237170 - 1.953447974
200 H9 Ryd(2p) 0.000141068 - 2.674300319
201 H9 Ryd(2p) 0.000356376 - 2.822055697
202 N10 Cor(1S) 1.999428057 - -14.146124275
203 N10 Val(2S) 1.346388070 - -0.560092877
204 N10 Ryd(3S) 0.000262513 - 1.143749677
205 N10 Ryd(4S) 0.000102274 - 1.461726586
206 N10 Ryd(5S) 0.000000983 - 35.142972054
207 N10 Val(2p) 1.765426407 - -0.241871943
208 N10 Ryd(3p) 0.006402835 - 0.417937644
209 N10 Ryd(4p) 0.000073023 - 0.670317428
210 N10 Ryd(5p) 0.000012234 - 3.910968699
211 N10 Val(2p) 1.301864448 - -0.215376247
212 N10 Ryd(3p) 0.002458955 - 0.523249399
213 N10 Ryd(4p) 0.000421884 - 0.660929882
214 N10 Ryd(5p) 0.000052224 - 4.476815307
215 N10 Val(2p) 1.361447508 - -0.203022574
216 N10 Ryd(3p) 0.003032997 - 0.678272732
217 N10 Ryd(4p) 0.000053336 - 0.765784595
218 N10 Ryd(5p) 0.000032969 - 4.553587322
219 N10 Ryd(3d) 0.001745346 - 1.361872751
220 N10 Ryd(4d) 0.000030400 - 4.884032868
221 N10 Ryd(3d) 0.003784771 - 1.428596134
222 N10 Ryd(4d) 0.000015024 - 4.936085611
223 N10 Ryd(3d) 0.000412810 - 1.597331612
224 N10 Ryd(4d) 0.000195448 - 5.058163739
225 N10 Ryd(3d) 0.003634954 - 1.570217543
226 N10 Ryd(4d) 0.000054085 - 4.951198261
227 N10 Ryd(3d) 0.002043186 - 1.486433290
228 N10 Ryd(4d) 0.000037040 - 4.945965378
229 H11 Val(1S) 0.628002123 - 0.079489266
230 H11 Ryd(2S) 0.000731395 - 0.999319127
231 H11 Ryd(3S) 0.000220586 - 1.971496832
232 H11 Ryd(2p) 0.000489514 - 2.073979451
233 H11 Ryd(2p) 0.000197509 - 2.250286000
234 H11 Ryd(2p) 0.000214002 - 2.630314046
235 H12 Val(1S) 0.628002123 - 0.079489266
236 H12 Ryd(2S) 0.000731395 - 0.999319127
237 H12 Ryd(3S) 0.000220586 - 1.971496832
238 H12 Ryd(2p) 0.000489514 - 2.073979451
239 H12 Ryd(2p) 0.000197509 - 2.250286000
240 H12 Ryd(2p) 0.000214002 - 2.630314046
241 H13 Val(1S) 0.799180442 - 0.042457187
242 H13 Ryd(2S) 0.000940170 - 1.171409249
243 H13 Ryd(3S) 0.000143621 - 1.857807529
244 H13 Ryd(2p) 0.000237170 - 1.953447974
245 H13 Ryd(2p) 0.000141068 - 2.674300319
246 H13 Ryd(2p) 0.000356376 - 2.822055697
247 H14 Val(1S) 0.798649054 - 0.052223448
248 H14 Ryd(2S) 0.000719429 - 1.244948634
249 H14 Ryd(3S) 0.000143581 - 1.845125575
250 H14 Ryd(2p) 0.000194728 - 1.946906373
251 H14 Ryd(2p) 0.000133150 - 2.671485555
252 H14 Ryd(2p) 0.000341476 - 2.849488533
253 H15 Val(1S) 0.795003244 - 0.038024386
254 H15 Ryd(2S) 0.000761376 - 0.690976249
255 H15 Ryd(3S) 0.000089011 - 2.129504975
256 H15 Ryd(2p) 0.000133926 - 2.148126647
257 H15 Ryd(2p) 0.000139116 - 2.245667359
258 H15 Ryd(2p) 0.000182467 - 2.520004294
259 H16 Val(1S) 0.795003244 - 0.038024386
260 H16 Ryd(2S) 0.000761376 - 0.690976249
261 H16 Ryd(3S) 0.000089011 - 2.129504975
262 H16 Ryd(2p) 0.000133926 - 2.148126647
263 H16 Ryd(2p) 0.000139116 - 2.245667359
264 H16 Ryd(2p) 0.000182467 - 2.520004294
265 H17 Val(1S) 0.792600792 - 0.036637706
266 H17 Ryd(2S) 0.000873917 - 0.622132640
267 H17 Ryd(3S) 0.000093888 - 2.220243990
268 H17 Ryd(2p) 0.000226335 - 2.720488679
269 H17 Ryd(2p) 0.000135137 - 2.152419799
270 H17 Ryd(2p) 0.000100708 - 1.954464598

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.66%)p2.26(69.24%)d0.00(0.10%) 0.983197373 - -0.088321454
2 BD(1)C2(C1) 2s(31.54%)p2.17(68.42%)d0.00(0.05%) 1.015871576 - -0.102744178
3 BD(1)C1(H15) 1s(23.24%)p3.30(76.68%)d0.00(0.08%) 1.197621886 - -0.129603358
4 BD(1)H15(C1) 15s(99.98%)p0.00(0.02%) 0.795201716 - 0.039457521
5 BD(1)C1(H16) 1s(23.24%)p3.30(76.68%)d0.00(0.08%) 1.197621886 - -0.129603358
6 BD(1)H16(C1) 16s(99.98%)p0.00(0.02%) 0.795201716 - 0.039457521
7 BD(1)C1(H17) 1s(22.87%)p3.37(77.04%)d0.00(0.09%) 1.197886869 - -0.131189051
8 BD(1)H17(C1) 17s(99.98%)p0.00(0.02%) 0.792786861 - 0.038515019
9 BD(1)C2(C3) 2s(34.17%)p1.92(65.76%)d0.00(0.07%) 1.007501257 - -0.050396037
10 BD(1)C3(C2) 3s(36.33%)p1.75(63.56%)d0.00(0.11%) 0.989426504 - -0.041451555
11 BD(2)C2(C3) 2s(0.01%)p1.00(99.96%)d0.00(0.03%) 1.029574169 - -0.089381794
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.998467475 - -0.099319086
13 BD(1)C2(C7) 2s(34.17%)p1.92(65.76%)d0.00(0.07%) 1.007499956 - -0.050396077
14 BD(1)C7(C2) 7s(36.33%)p1.75(63.56%)d0.00(0.11%) 0.989426644 - -0.041451383
15 BD(1)C3(C4) 3s(35.76%)p1.79(64.13%)d0.00(0.11%) 0.989353745 - -0.049902613
16 BD(1)C4(C3) 4s(36.68%)p1.72(63.21%)d0.00(0.11%) 0.999206677 - -0.051386057
17 BD(1)C3(H14) 3s(27.77%)p2.60(72.18%)d0.00(0.04%) 1.193956646 - -0.118416563
18 BD(1)H14(C3) 14s(99.96%)p0.00(0.04%) 0.799016518 - 0.054718780
19 BD(1)C4(C5) 4s(35.02%)p1.85(64.85%)d0.00(0.13%) 0.978593301 - -0.050349350
20 BD(1)C5(C4) 5s(35.89%)p1.78(64.06%)d0.00(0.05%) 1.017148129 - -0.068399745
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.03%) 1.063312555 - -0.105434617
22 BD(2)C5(C4) 5s(0.01%)p1.00(99.96%)d0.00(0.03%) 0.978693428 - -0.102918172
23 BD(1)C4(H13) 4s(28.17%)p2.55(71.79%)d0.00(0.04%) 1.192898610 - -0.125328963
24 BD(1)H13(C4) 13s(99.95%)p0.00(0.05%) 0.799568047 - 0.044956201
25 BD(1)C5(C6) 5s(35.89%)p1.79(64.06%)d0.00(0.05%) 1.017137387 - -0.068390717
26 BD(1)C6(C5) 6s(35.02%)p1.85(64.85%)d0.00(0.13%) 0.978577806 - -0.050342394
27 BD(1)C5(N10) 5s(27.97%)p2.57(71.95%)d0.00(0.08%) 0.816140552 - -0.067746712
28 BD(1)N10(C5) 10s(37.21%)p1.68(62.59%)d0.01(0.21%) 1.195171932 - -0.299785827
29 BD(1)C6(C7) 6s(36.68%)p1.72(63.21%)d0.00(0.11%) 0.999203449 - -0.051385843
30 BD(1)C7(C6) 7s(35.76%)p1.79(64.13%)d0.00(0.11%) 0.989354267 - -0.049902811
31 BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.063327385 - -0.105330271
32 BD(2)C7(C6) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.998492782 - -0.099706124
33 BD(1)C6(H9) 6s(28.17%)p2.55(71.79%)d0.00(0.04%) 1.192909980 - -0.125334742
34 BD(1)H9(C6) 9s(99.95%)p0.00(0.05%) 0.799568047 - 0.044956201
35 BD(1)C7(H8) 7s(27.77%)p2.60(72.18%)d0.00(0.04%) 1.193961083 - -0.118416521
36 BD(1)H8(C7) 8s(99.96%)p0.00(0.04%) 0.799016518 - 0.054718780
37 BD(1)N10(H11) 10s(25.15%)p2.97(74.63%)d0.01(0.21%) 1.366579470 - -0.305424884
38 BD(1)H11(N10) 11s(99.96%)p0.00(0.04%) 0.628230611 - 0.083307552
39 BD(1)N10(H12) 10s(25.15%)p2.97(74.63%)d0.01(0.21%) 1.366579470 - -0.305424884
40 BD(1)H12(N10) 12s(99.96%)p0.00(0.04%) 0.628230611 - 0.083307552
41 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999303457 - -10.017438909
42 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999025524 - -10.022375378
43 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999055565 - -10.016240486
44 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999042069 - -10.016841962
45 CR(1)C5 s(100.00%) 1.998978446 - -10.067330416
46 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999042066 - -10.016842202
47 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999055565 - -10.016240496
48 CR(1)N10 s(100.00%)p0.00(0.00%) 1.999425311 - -14.146293735
49 LP(1)N10 s(12.29%)p7.12(87.56%)d0.01(0.14%) 1.865402755 - -0.301598249
50 RY*(1)C1 s(0.00%)p1.00(97.07%)d0.03(2.93%) 0.003376632 - 0.684544739
51 RY*(2)C1 s(0.18%)p99.99(42.85%)d99.99(56.97%) 0.000869543 - 1.116478788
52 RY*(3)C1 s(19.97%)p1.14(22.79%)d2.87(57.24%) 0.000430285 - 1.575087611
53 RY*(4)C1 s(23.58%)p3.16(74.43%)d0.08(1.98%) 0.000304531 - 1.100152556
54 RY*(5)C1 s(0.00%)p1.00(46.72%)d1.14(53.28%) 0.000251202 - 0.900363435
55 RY*(6)C1 s(19.38%)p3.08(59.73%)d1.08(20.89%) 0.000108363 - 2.323112141
56 RY*(7)C1 s(0.00%)p1.00(8.64%)d10.57(91.36%) 0.000073404 - 1.276973308
57 RY*(8)C1 s(7.15%)p7.07(50.56%)d5.92(42.29%) 0.000047037 - 0.940325144
58 RY*(9)C1 s(98.87%)p0.01(0.89%)d0.00(0.23%) 0.000001053 - 22.874971773
59 RY*(10)C1 s(28.87%)p0.80(23.19%)d1.66(47.94%) 0.000006090 - 1.272148546
60 RY*(11)C1 s(1.06%)p87.74(93.13%)d5.47(5.81%) 0.000000391 - 0.383670535
61 RY*(12)C1 s(0.00%)p1.00(92.84%)d0.08(7.16%) 0.000004419 - 3.091300529
62 RY*(13)C1 s(0.01%)p99.99(98.45%)d99.99(1.53%) 0.000000228 - 3.072968772
63 RY*(14)C1 s(0.17%)p21.58(3.75%)d99.99(96.07%) 0.000000226 - 3.019309132
64 RY*(15)C1 s(87.51%)p0.06(5.34%)d0.08(7.15%) 0.000005686 - 0.977201841
65 RY*(16)C1 s(0.00%)p1.00(0.25%)d99.99(99.75%) 0.000000059 - 3.563970758
66 RY*(17)C1 s(0.00%)p1.00(48.36%)d1.07(51.64%) 0.000002810 - 1.059950327
67 RY*(18)C1 s(0.00%)p1.00(6.23%)d15.06(93.77%) 0.000004725 - 3.099692909
68 RY*(19)C1 s(0.60%)p99.99(59.94%)d66.26(39.46%) 0.000008017 - 0.907486066
69 RY*(20)C1 s(10.20%)p0.13(1.28%)d8.67(88.51%) 0.000004643 - 3.356278956
70 RY*(21)C1 s(1.36%)p43.36(58.99%)d29.15(39.65%) 0.000004547 - 1.416521009
71 RY*(22)C1 s(1.06%)p4.67(4.94%)d88.88(94.00%) 0.000003656 - 2.839903626
72 RY*(1)C2 s(2.56%)p34.62(88.57%)d3.47(8.87%) 0.006538545 - 1.370227460
73 RY*(2)C2 s(0.00%)p1.00(92.95%)d0.08(7.05%) 0.002974400 - 1.182543780
74 RY*(3)C2 s(4.15%)p20.08(83.24%)d3.04(12.61%) 0.001849514 - 0.798336578
75 RY*(4)C2 s(0.00%)p1.00(39.05%)d1.56(60.95%) 0.001113048 - 2.478577340
76 RY*(5)C2 s(22.97%)p0.66(15.27%)d2.69(61.77%) 0.000818338 - 2.038488223
77 RY*(6)C2 s(0.06%)p9.23(0.55%)d99.99(99.39%) 0.000397602 - 3.227789879
78 RY*(7)C2 s(52.93%)p0.55(29.03%)d0.34(18.05%) 0.000395692 - 1.241982338
79 RY*(8)C2 s(17.02%)p0.57(9.65%)d4.31(73.33%) 0.000200569 - 2.014906074
80 RY*(9)C2 s(34.90%)p0.48(16.78%)d1.38(48.32%) 0.000131191 - 1.771560962
81 RY*(10)C2 s(0.00%)p1.00(22.11%)d3.52(77.89%) 0.000092003 - 2.210893439
82 RY*(11)C2 s(19.46%)p0.69(13.46%)d3.45(67.08%) 0.000097598 - 3.760866501
83 RY*(12)C2 s(11.78%)p3.16(37.21%)d4.33(51.01%) 0.000077898 - 2.904705719
84 RY*(13)C2 s(0.00%)p1.00(78.75%)d0.27(21.25%) 0.000045680 - 3.069265381
85 RY*(14)C2 s(24.70%)p1.77(43.65%)d1.28(31.65%) 0.000028573 - 2.855849169
86 RY*(15)C2 s(0.00%)p1.00(1.28%)d77.20(98.72%) 0.000004641 - 1.520464012
87 RY*(16)C2 s(0.05%)p99.99(98.15%)d34.02(1.80%) 0.000000121 - 2.711977836
88 RY*(17)C2 s(0.00%)p1.00(65.47%)d0.53(34.53%) 0.000002818 - 1.799103543
89 RY*(18)C2 s(91.74%)p0.01(0.99%)d0.08(7.27%) 0.000002631 - 18.818264410
90 RY*(19)C2 s(0.01%)p99.99(90.28%)d99.99(9.71%) 0.000001020 - 0.677339949
91 RY*(20)C2 s(2.53%)p1.90(4.81%)d36.62(92.66%) 0.000001024 - 3.606525027
92 RY*(21)C2 s(15.17%)p3.78(57.34%)d1.81(27.49%) 0.000006328 - 2.194437416
93 RY*(22)C2 s(0.08%)p99.99(11.54%)d99.99(88.38%) 0.000003330 - 1.898895667
94 RY*(1)C3 s(0.56%)p99.99(90.11%)d16.53(9.32%) 0.006149748 - 1.300821650
95 RY*(2)C3 s(0.51%)p99.99(98.13%)d2.69(1.36%) 0.002220419 - 1.145128310
96 RY*(3)C3 s(0.64%)p99.99(64.96%)d53.72(34.40%) 0.000870084 - 0.932688449
97 RY*(4)C3 s(34.87%)p0.21(7.35%)d1.66(57.79%) 0.000725244 - 1.943244979
98 RY*(5)C3 s(7.71%)p2.79(21.51%)d9.18(70.78%) 0.000481596 - 1.715617844
99 RY*(6)C3 s(22.75%)p0.86(19.46%)d2.54(57.79%) 0.000453631 - 2.075315234
100 RY*(7)C3 s(19.67%)p1.18(23.26%)d2.90(57.08%) 0.000252990 - 1.943088754
101 RY*(8)C3 s(23.35%)p1.74(40.67%)d1.54(35.98%) 0.000173377 - 2.619225730
102 RY*(9)C3 s(2.16%)p15.44(33.40%)d29.78(64.43%) 0.000121764 - 1.482463627
103 RY*(10)C3 s(41.51%)p0.84(34.92%)d0.57(23.57%) 0.000090077 - 1.195563110
104 RY*(11)C3 s(19.68%)p1.29(25.35%)d2.79(54.97%) 0.000050508 - 1.836770784
105 RY*(12)C3 s(2.67%)p7.76(20.69%)d28.72(76.64%) 0.000040008 - 2.829609921
106 RY*(13)C3 s(14.79%)p4.31(63.68%)d1.46(21.53%) 0.000028219 - 4.163533374
107 RY*(14)C3 s(0.03%)p99.99(95.89%)d99.99(4.08%) 0.000000047 - 2.891135362
108 RY*(15)C3 s(0.93%)p9.13(8.48%)d97.45(90.59%) 0.000001514 - 2.073149966
109 RY*(16)C3 s(0.25%)p3.31(0.81%)d99.99(98.94%) 0.000001178 - 2.892376473
110 RY*(17)C3 s(2.23%)p12.01(26.78%)d31.83(70.99%) 0.000006698 - 3.150597832
111 RY*(18)C3 s(82.14%)p0.17(14.27%)d0.04(3.59%) 0.000002625 - 17.746466775
112 RY*(19)C3 s(4.19%)p16.26(68.11%)d6.61(27.70%) 0.000007481 - 2.305422792
113 RY*(20)C3 s(2.05%)p1.50(3.08%)d46.38(94.88%) 0.000002811 - 3.484877862
114 RY*(21)C3 s(17.39%)p2.68(46.68%)d2.07(35.93%) 0.000008895 - 2.570043014
115 RY*(22)C3 s(0.08%)p99.99(92.54%)d95.71(7.38%) 0.000000490 - 0.466811534
116 RY*(1)C4 s(1.49%)p57.75(85.78%)d8.58(12.74%) 0.005789208 - 1.300541867
117 RY*(2)C4 s(0.14%)p99.99(98.37%)d10.67(1.49%) 0.002353744 - 1.228410278
118 RY*(3)C4 s(57.08%)p0.15(8.78%)d0.60(34.14%) 0.000954892 - 1.703317718
119 RY*(4)C4 s(0.42%)p99.99(81.91%)d42.32(17.67%) 0.000921352 - 0.497109815
120 RY*(5)C4 s(2.19%)p6.86(15.01%)d37.86(82.80%) 0.000424885 - 2.432689401
121 RY*(6)C4 s(19.74%)p1.54(30.41%)d2.52(49.84%) 0.000353107 - 1.544677151
122 RY*(7)C4 s(0.22%)p99.99(29.73%)d99.99(70.05%) 0.000277590 - 1.563458920
123 RY*(8)C4 s(33.73%)p0.69(23.33%)d1.27(42.94%) 0.000148644 - 1.998183471
124 RY*(9)C4 s(9.19%)p5.10(46.87%)d4.78(43.93%) 0.000148724 - 1.945535715
125 RY*(10)C4 s(24.90%)p1.60(39.73%)d1.42(35.38%) 0.000066160 - 1.845473146
126 RY*(11)C4 s(18.31%)p0.91(16.66%)d3.55(65.03%) 0.000062888 - 2.227299438
127 RY*(12)C4 s(12.06%)p3.61(43.54%)d3.68(44.41%) 0.000028816 - 3.466097185
128 RY*(13)C4 s(5.41%)p7.84(42.46%)d9.63(52.12%) 0.000037957 - 2.882999325
129 RY*(14)C4 s(1.97%)p24.58(48.32%)d25.30(49.72%) 0.000013597 - 2.156645076
130 RY*(15)C4 s(19.36%)p1.92(37.25%)d2.24(43.39%) 0.000007053 - 2.926608531
131 RY*(16)C4 s(0.59%)p5.46(3.23%)d99.99(96.17%) 0.000000334 - 2.933166091
132 RY*(17)C4 s(0.33%)p99.99(96.21%)d10.42(3.46%) 0.000000284 - 2.859049615
133 RY*(18)C4 s(87.58%)p0.06(5.58%)d0.08(6.84%) 0.000003077 - 19.026391617
134 RY*(19)C4 s(1.62%)p24.36(39.52%)d36.28(58.86%) 0.000004887 - 2.359546962
135 RY*(20)C4 s(0.92%)p19.26(17.72%)d88.41(81.36%) 0.000002122 - 3.207128187
136 RY*(21)C4 s(0.28%)p99.99(74.56%)d89.87(25.16%) 0.000000992 - 0.606925664
137 RY*(22)C4 s(2.60%)p5.85(15.22%)d31.60(82.18%) 0.000000779 - 1.984392068
138 RY*(1)C5 s(0.99%)p88.36(87.27%)d11.89(11.74%) 0.004945712 - 1.258527930
139 RY*(2)C5 s(0.00%)p1.00(94.10%)d0.06(5.90%) 0.004352582 - 1.309752449
140 RY*(3)C5 s(12.50%)p3.05(38.12%)d3.95(49.37%) 0.001657248 - 1.531933289
141 RY*(4)C5 s(3.59%)p4.15(14.90%)d22.72(81.51%) 0.001089596 - 2.384609228
142 RY*(5)C5 s(0.45%)p89.88(40.22%)d99.99(59.34%) 0.001054267 - 2.650128056
143 RY*(6)C5 s(37.42%)p0.14(5.19%)d1.53(57.38%) 0.000672922 - 1.900883906
144 RY*(7)C5 s(1.92%)p3.13(6.00%)d47.98(92.08%) 0.000459787 - 2.876765316
145 RY*(8)C5 s(15.54%)p3.28(51.01%)d2.15(33.45%) 0.000399198 - 0.968854512
146 RY*(9)C5 s(51.66%)p0.15(7.62%)d0.79(40.73%) 0.000176714 - 1.300815993
147 RY*(10)C5 s(0.00%)p1.00(20.71%)d3.83(79.29%) 0.000126526 - 2.213137065
148 RY*(11)C5 s(39.56%)p0.41(16.37%)d1.11(44.07%) 0.000086704 - 6.615756646
149 RY*(12)C5 s(0.00%)p1.00(77.74%)d0.29(22.26%) 0.000043574 - 2.261867790
150 RY*(13)C5 s(24.26%)p0.25(6.09%)d2.87(69.64%) 0.000039493 - 3.484418487
151 RY*(14)C5 s(2.23%)p39.43(87.86%)d4.45(9.91%) 0.000045357 - 2.253333780
152 RY*(15)C5 s(7.79%)p0.21(1.62%)d11.64(90.60%) 0.000001699 - 3.712679638
153 RY*(16)C5 s(0.00%)p1.00(1.14%)d86.67(98.86%) 0.000002208 - 1.684396474
154 RY*(17)C5 s(8.38%)p8.81(73.78%)d2.13(17.84%) 0.000003786 - 2.397484279
155 RY*(18)C5 s(0.02%)p99.99(90.80%)d99.99(9.17%) 0.000001000 - 0.591212807
156 RY*(19)C5 s(0.00%)p1.00(59.28%)d0.69(40.72%) 0.000007230 - 2.228050190
157 RY*(20)C5 s(0.09%)p99.99(99.25%)d7.73(0.66%) 0.000000021 - 2.709663304
158 RY*(21)C5 s(92.98%)p0.01(0.52%)d0.07(6.50%) 0.000001092 - 14.600274330
159 RY*(22)C5 s(0.88%)p23.17(20.37%)d89.58(78.75%) 0.000000377 - 1.856074918
160 RY*(1)C6 s(1.50%)p57.31(85.76%)d8.51(12.74%) 0.005785725 - 1.300450602
161 RY*(2)C6 s(0.14%)p99.99(98.35%)d10.52(1.51%) 0.002355337 - 1.228200287
162 RY*(3)C6 s(49.19%)p0.37(18.02%)d0.67(32.79%) 0.000961942 - 1.611926724
163 RY*(4)C6 s(8.37%)p8.86(74.17%)d2.09(17.46%) 0.000906399 - 0.577005362
164 RY*(5)C6 s(1.71%)p8.46(14.48%)d48.95(83.81%) 0.000438746 - 2.383536833
165 RY*(6)C6 s(20.17%)p1.57(31.70%)d2.39(48.13%) 0.000354044 - 1.527835157
166 RY*(7)C6 s(0.30%)p93.96(28.29%)d99.99(71.40%) 0.000266413 - 1.675500525
167 RY*(8)C6 s(33.73%)p0.68(22.99%)d1.28(43.28%) 0.000148688 - 1.989814589
168 RY*(9)C6 s(8.92%)p5.21(46.51%)d4.99(44.57%) 0.000147255 - 1.927860512
169 RY*(10)C6 s(25.14%)p1.58(39.64%)d1.40(35.22%) 0.000066320 - 1.843898322
170 RY*(11)C6 s(18.24%)p0.91(16.59%)d3.57(65.16%) 0.000062841 - 2.222034108
171 RY*(12)C6 s(11.99%)p3.63(43.54%)d3.71(44.47%) 0.000028846 - 3.463513411
172 RY*(13)C6 s(5.46%)p7.78(42.50%)d9.53(52.04%) 0.000037946 - 2.883225280
173 RY*(14)C6 s(1.97%)p24.53(48.22%)d25.34(49.81%) 0.000013591 - 2.159694427
174 RY*(15)C6 s(19.21%)p1.95(37.50%)d2.25(43.29%) 0.000007073 - 2.937516219
175 RY*(16)C6 s(0.48%)p6.19(2.94%)d99.99(96.58%) 0.000000321 - 2.969603440
176 RY*(17)C6 s(0.36%)p99.99(96.27%)d9.30(3.37%) 0.000000289 - 2.857096535
177 RY*(18)C6 s(87.58%)p0.06(5.63%)d0.08(6.80%) 0.000003078 - 19.024889168
178 RY*(19)C6 s(1.61%)p24.38(39.26%)d36.72(59.13%) 0.000004863 - 2.358813834
179 RY*(20)C6 s(0.97%)p18.33(17.81%)d83.56(81.22%) 0.000002128 - 3.204899586
180 RY*(21)C6 s(0.27%)p99.99(74.74%)d91.14(24.99%) 0.000000977 - 0.585881497
181 RY*(22)C6 s(2.81%)p5.44(15.26%)d29.20(81.94%) 0.000000791 - 1.962345329
182 RY*(1)C7 s(0.56%)p99.99(90.12%)d16.59(9.32%) 0.006150150 - 1.300886360
183 RY*(2)C7 s(0.51%)p99.99(98.12%)d2.66(1.36%) 0.002220791 - 1.144932972
184 RY*(3)C7 s(0.27%)p99.99(63.61%)d99.99(36.11%) 0.000802992 - 0.913837416
185 RY*(4)C7 s(36.95%)p0.29(10.81%)d1.41(52.24%) 0.000719893 - 1.856976723
186 RY*(5)C7 s(2.57%)p5.77(14.86%)d32.08(82.57%) 0.000522581 - 1.972248495
187 RY*(6)C7 s(25.92%)p0.96(24.94%)d1.90(49.14%) 0.000453661 - 1.960759458
188 RY*(7)C7 s(20.00%)p1.14(22.87%)d2.86(57.14%) 0.000251874 - 1.931217238
189 RY*(8)C7 s(23.38%)p1.75(40.86%)d1.53(35.76%) 0.000173480 - 2.627897237
190 RY*(9)C7 s(2.10%)p15.53(32.65%)d31.04(65.25%) 0.000123158 - 1.447274121
191 RY*(10)C7 s(41.45%)p0.84(35.03%)d0.57(23.52%) 0.000090003 - 1.197400940
192 RY*(11)C7 s(19.68%)p1.28(25.25%)d2.80(55.07%) 0.000050481 - 1.837275111
193 RY*(12)C7 s(2.67%)p7.77(20.71%)d28.75(76.62%) 0.000040006 - 2.829919266
194 RY*(13)C7 s(11.98%)p4.38(52.50%)d2.96(35.52%) 0.000015740 - 3.218802914
195 RY*(14)C7 s(5.90%)p13.45(79.40%)d2.49(14.70%) 0.000021079 - 3.416075357
196 RY*(15)C7 s(1.23%)p7.68(9.47%)d72.43(89.29%) 0.000001581 - 2.019735877
197 RY*(16)C7 s(0.33%)p2.08(0.69%)d99.99(98.98%) 0.000001156 - 2.917196277
198 RY*(17)C7 s(2.08%)p13.19(27.38%)d33.98(70.54%) 0.000006711 - 3.134929566
199 RY*(18)C7 s(0.01%)p99.99(91.66%)d99.99(8.33%) 0.000000337 - 0.552386092
200 RY*(19)C7 s(0.03%)p99.99(95.74%)d99.99(4.24%) 0.000000047 - 2.889890498
201 RY*(20)C7 s(1.90%)p1.28(2.43%)d50.34(95.67%) 0.000002736 - 3.482136030
202 RY*(21)C7 s(18.40%)p2.54(46.75%)d1.89(34.84%) 0.000009126 - 2.379678684
203 RY*(22)C7 s(82.20%)p0.17(14.31%)d0.04(3.49%) 0.000001413 - 17.732883777
204 RY*(1)H8 s(99.87%)p0.00(0.13%) 0.000721885 - 1.251285038
205 RY*(2)H8 s(2.82%)p34.51(97.18%) 0.000195299 - 1.950775755
206 RY*(3)H8 s(84.01%)p0.19(15.99%) 0.000159224 - 2.129797017
207 RY*(4)H8 s(2.93%)p33.15(97.07%) 0.000042500 - 2.607513721
208 RY*(5)H8 s(10.42%)p8.60(89.58%) 0.000045992 - 2.616087806
209 RY*(1)H9 s(99.70%)p0.00(0.30%) 0.000943918 - 1.165058041
210 RY*(2)H9 s(0.57%)p99.99(99.43%) 0.000235723 - 1.953258309
211 RY*(3)H9 s(84.09%)p0.19(15.91%) 0.000162726 - 2.170106278
212 RY*(4)H9 s(4.01%)p23.92(95.99%) 0.000042425 - 2.597337039
213 RY*(5)H9 s(11.67%)p7.57(88.33%) 0.000046007 - 2.590762087
214 RY*(1)N10 s(3.54%)p24.68(87.37%)d2.57(9.09%) 0.002853103 - 0.591763427
215 RY*(2)N10 s(0.00%)p1.00(95.20%)d0.05(4.80%) 0.002380603 - 0.822797793
216 RY*(3)N10 s(9.20%)p4.59(42.24%)d5.28(48.56%) 0.000329422 - 1.525843248
217 RY*(4)N10 s(0.00%)p1.00(15.85%)d5.31(84.15%) 0.000287424 - 1.430600692
218 RY*(5)N10 s(43.16%)p0.89(38.50%)d0.42(18.34%) 0.000193063 - 1.321741552
219 RY*(6)N10 s(10.33%)p7.53(77.76%)d1.15(11.91%) 0.000071203 - 2.119915846
220 RY*(7)N10 s(0.00%)p1.00(0.95%)d99.99(99.05%) 0.000066079 - 1.641132042
221 RY*(8)N10 s(34.37%)p0.97(33.35%)d0.94(32.28%) 0.000039021 - 1.869670155
222 RY*(9)N10 s(0.42%)p99.99(54.72%)d99.99(44.86%) 0.000004126 - 0.904023779
223 RY*(10)N10 s(2.85%)p31.92(90.97%)d2.17(6.18%) 0.000000704 - 0.814785466
224 RY*(11)N10 s(0.00%)p1.00(88.18%)d0.13(11.82%) 0.000004900 - 0.896133213
225 RY*(12)N10 s(0.00%)p1.00(95.26%)d0.05(4.74%) 0.000002316 - 4.525459567
226 RY*(13)N10 s(0.73%)p23.22(16.84%)d99.99(82.43%) 0.000004295 - 1.278346767
227 RY*(14)N10 s(0.24%)p5.32(1.28%)d99.99(98.48%) 0.000000403 - 4.796323665
228 RY*(15)N10 s(1.19%)p79.89(95.01%)d3.20(3.80%) 0.000000253 - 3.680664019
229 RY*(16)N10 s(0.00%)p1.00(0.24%)d99.99(99.76%) 0.000000194 - 4.925293506
230 RY*(17)N10 s(91.51%)p0.04(3.79%)d0.05(4.70%) 0.000005624 - 1.392176506
231 RY*(18)N10 s(0.00%)p1.00(4.60%)d20.75(95.40%) 0.000002862 - 4.773424680
232 RY*(19)N10 s(99.78%)p0.00(0.12%)d0.00(0.10%) 0.000000136 - 35.100058256
233 RY*(20)N10 s(0.89%)p1.25(1.11%)d99.99(98.01%) 0.000000647 - 4.883790879
234 RY*(21)N10 s(1.98%)p28.84(57.03%)d20.73(40.99%) 0.000007080 - 2.388705329
235 RY*(22)N10 s(0.01%)p15.65(0.21%)d99.99(99.78%) 0.000001385 - 4.935597789
236 RY*(1)H11 s(88.75%)p0.13(11.25%) 0.000802957 - 1.163622284
237 RY*(2)H11 s(13.21%)p6.57(86.79%) 0.000481370 - 1.906127701
238 RY*(3)H11 s(78.83%)p0.27(21.17%) 0.000210788 - 2.085619295
239 RY*(4)H11 s(10.64%)p8.39(89.36%) 0.000111970 - 2.167702379
240 RY*(5)H11 s(8.61%)p10.62(91.39%) 0.000017434 - 2.598505510
241 RY*(1)H12 s(88.75%)p0.13(11.25%) 0.000802957 - 1.163622284
242 RY*(2)H12 s(13.21%)p6.57(86.79%) 0.000481370 - 1.906127701
243 RY*(3)H12 s(78.83%)p0.27(21.17%) 0.000210788 - 2.085619295
244 RY*(4)H12 s(10.64%)p8.39(89.36%) 0.000111970 - 2.167702380
245 RY*(5)H12 s(8.61%)p10.62(91.39%) 0.000017434 - 2.598505510
246 RY*(1)H13 s(99.70%)p0.00(0.30%) 0.000943918 - 1.165058042
247 RY*(2)H13 s(0.57%)p99.99(99.43%) 0.000235723 - 1.953258309
248 RY*(3)H13 s(84.09%)p0.19(15.91%) 0.000162726 - 2.170106278
249 RY*(4)H13 s(4.01%)p23.92(95.99%) 0.000042425 - 2.597337039
250 RY*(5)H13 s(11.67%)p7.57(88.33%) 0.000046007 - 2.590762086
251 RY*(1)H14 s(99.87%)p0.00(0.13%) 0.000721885 - 1.251285038
252 RY*(2)H14 s(2.82%)p34.51(97.18%) 0.000195299 - 1.950775755
253 RY*(3)H14 s(84.01%)p0.19(15.99%) 0.000159224 - 2.129797017
254 RY*(4)H14 s(2.93%)p33.15(97.07%) 0.000042500 - 2.607513721
255 RY*(5)H14 s(10.42%)p8.60(89.58%) 0.000045992 - 2.616087806
256 RY*(1)H15 s(96.25%)p0.04(3.75%) 0.000789064 - 0.790732669
257 RY*(2)H15 s(44.21%)p1.26(55.79%) 0.000121241 - 2.064002930
258 RY*(3)H15 s(0.57%)p99.99(99.43%) 0.000098579 - 1.988644557
259 RY*(4)H15 s(52.99%)p0.89(47.01%) 0.000066631 - 2.295012304
260 RY*(5)H15 s(5.99%)p15.69(94.01%) 0.000031909 - 2.594453929
261 RY*(1)H16 s(96.25%)p0.04(3.75%) 0.000789064 - 0.790732669
262 RY*(2)H16 s(44.21%)p1.26(55.79%) 0.000121241 - 2.064002930
263 RY*(3)H16 s(0.57%)p99.99(99.43%) 0.000098579 - 1.988644557
264 RY*(4)H16 s(52.99%)p0.89(47.01%) 0.000066631 - 2.295012304
265 RY*(5)H16 s(5.99%)p15.69(94.01%) 0.000031909 - 2.594453928
266 RY*(1)H17 s(97.54%)p0.03(2.46%) 0.000896518 - 0.681888359
267 RY*(2)H17 s(45.88%)p1.18(54.12%) 0.000137979 - 2.035712252
268 RY*(3)H17 s(0.00%)p1.00(100.00%) 0.000100708 - 1.954464598
269 RY*(4)H17 s(52.31%)p0.91(47.69%) 0.000055687 - 2.333835336
270 RY*(5)H17 s(4.30%)p22.26(95.70%) 0.000053024 - 2.661971848

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 411, 412 1.982656594 - -0.616546945
2 BD(1)C1-H15 413, 414 1.986941031 - -0.493365428
3 BD(1)C1-H16 415, 416 1.986941031 - -0.493365429
4 BD(1)C1-H17 417, 418 1.978274068 - -0.490462892
5 BD(1)C2-C3 419, 420 1.972956030 - -0.680332238
6 BD(2)C2-C3 421, 422 1.658310544 - -0.236227898
7 BD(1)C2-C7 423, 424 1.972955047 - -0.680330807
8 BD(1)C3-C4 425, 426 1.975215348 - -0.688386569
9 BD(1)C3-H14 427, 428 1.978658498 - -0.504155758
10 BD(1)C4-C5 429, 430 1.972029569 - -0.689367352
11 BD(2)C4-C5 431, 432 1.638939031 - -0.244494649
12 BD(1)C4-H13 433, 434 1.978713482 - -0.509776676
13 BD(1)C5-C6 435, 436 1.972022008 - -0.689365462
14 BD(1)C5-N10 437, 438 1.991540613 - -0.792750178
15 BD(1)C6-C7 439, 440 1.975214743 - -0.688388131
16 BD(2)C6-C7 441, 442 1.711045976 - -0.243988914
17 BD(1)C6-H9 443, 444 1.978724265 - -0.509777895
18 BD(1)C7-H8 445, 446 1.978662428 - -0.504157309
19 BD(1)N10-H11 447, 448 1.987471823 - -0.639340284
20 BD(1)N10-H12 449, 450 1.987471823 - -0.639340284
21 CR(1)C1 451 1.999303457 - -10.017438909
22 CR(1)C2 452 1.999025524 - -10.022375378
23 CR(1)C3 453 1.999055565 - -10.016240486
24 CR(1)C4 454 1.999042069 - -10.016841962
25 CR(1)C5 455 1.998978446 - -10.067330416
26 CR(1)C6 456 1.999042066 - -10.016842202
27 CR(1)C7 457 1.999055565 - -10.016240496
28 CR(1)N10 458 1.999425311 - -14.146293735
29 LP(1)N10 459 1.865402754 - -0.301598249
30 RY*(1)C1 460 0.003376632 - 0.684544739
31 RY*(2)C1 461 0.000869543 - 1.116478788
32 RY*(3)C1 462 0.000430285 - 1.575087611
33 RY*(4)C1 463 0.000304531 - 1.100152556
34 RY*(5)C1 464 0.000251202 - 0.900363435
35 RY*(6)C1 465 0.000108363 - 2.323112141
36 RY*(7)C1 466 0.000073404 - 1.276973308
37 RY*(8)C1 467 0.000047037 - 0.940325144
38 RY*(9)C1 468 0.000001053 - 22.874971773
39 RY*(10)C1 469 0.000006090 - 1.272148546
40 RY*(11)C1 470 0.000000391 - 0.383670535
41 RY*(12)C1 471 0.000004419 - 3.091300529
42 RY*(13)C1 472 0.000000228 - 3.072968772
43 RY*(14)C1 473 0.000000226 - 3.019309132
44 RY*(15)C1 474 0.000005686 - 0.977201841
45 RY*(16)C1 475 0.000000059 - 3.563970758
46 RY*(17)C1 476 0.000002810 - 1.059950327
47 RY*(18)C1 477 0.000004725 - 3.099692909
48 RY*(19)C1 478 0.000008017 - 0.907486066
49 RY*(20)C1 479 0.000004643 - 3.356278956
50 RY*(21)C1 480 0.000004547 - 1.416521009
51 RY*(22)C1 481 0.000003656 - 2.839903626
52 RY*(1)C2 482 0.006538545 - 1.370227460
53 RY*(2)C2 483 0.002974400 - 1.182543780
54 RY*(3)C2 484 0.001849514 - 0.798336578
55 RY*(4)C2 485 0.001113048 - 2.478577340
56 RY*(5)C2 486 0.000818338 - 2.038488223
57 RY*(6)C2 487 0.000397602 - 3.227789879
58 RY*(7)C2 488 0.000395692 - 1.241982338
59 RY*(8)C2 489 0.000200569 - 2.014906074
60 RY*(9)C2 490 0.000131191 - 1.771560962
61 RY*(10)C2 491 0.000092003 - 2.210893439
62 RY*(11)C2 492 0.000097598 - 3.760866501
63 RY*(12)C2 493 0.000077898 - 2.904705719
64 RY*(13)C2 494 0.000045680 - 3.069265381
65 RY*(14)C2 495 0.000028573 - 2.855849169
66 RY*(15)C2 496 0.000004641 - 1.520464012
67 RY*(16)C2 497 0.000000121 - 2.711977836
68 RY*(17)C2 498 0.000002818 - 1.799103543
69 RY*(18)C2 499 0.000002631 - 18.818264410
70 RY*(19)C2 500 0.000001020 - 0.677339949
71 RY*(20)C2 501 0.000001024 - 3.606525027
72 RY*(21)C2 502 0.000006328 - 2.194437416
73 RY*(22)C2 503 0.000003330 - 1.898895667
74 RY*(1)C3 504 0.006149748 - 1.300821650
75 RY*(2)C3 505 0.002220419 - 1.145128310
76 RY*(3)C3 506 0.000870084 - 0.932688449
77 RY*(4)C3 507 0.000725244 - 1.943244979
78 RY*(5)C3 508 0.000481596 - 1.715617844
79 RY*(6)C3 509 0.000453631 - 2.075315234
80 RY*(7)C3 510 0.000252990 - 1.943088754
81 RY*(8)C3 511 0.000173377 - 2.619225730
82 RY*(9)C3 512 0.000121764 - 1.482463627
83 RY*(10)C3 513 0.000090077 - 1.195563110
84 RY*(11)C3 514 0.000050508 - 1.836770784
85 RY*(12)C3 515 0.000040008 - 2.829609921
86 RY*(13)C3 516 0.000028219 - 4.163533374
87 RY*(14)C3 517 0.000000047 - 2.891135362
88 RY*(15)C3 518 0.000001514 - 2.073149966
89 RY*(16)C3 519 0.000001178 - 2.892376473
90 RY*(17)C3 520 0.000006698 - 3.150597832
91 RY*(18)C3 521 0.000002625 - 17.746466775
92 RY*(19)C3 522 0.000007481 - 2.305422792
93 RY*(20)C3 523 0.000002811 - 3.484877862
94 RY*(21)C3 524 0.000008895 - 2.570043014
95 RY*(22)C3 525 0.000000490 - 0.466811534
96 RY*(1)C4 526 0.005789208 - 1.300541867
97 RY*(2)C4 527 0.002353744 - 1.228410278
98 RY*(3)C4 528 0.000954892 - 1.703317718
99 RY*(4)C4 529 0.000921352 - 0.497109815
100 RY*(5)C4 530 0.000424885 - 2.432689401
101 RY*(6)C4 531 0.000353107 - 1.544677151
102 RY*(7)C4 532 0.000277590 - 1.563458920
103 RY*(8)C4 533 0.000148644 - 1.998183471
104 RY*(9)C4 534 0.000148724 - 1.945535715
105 RY*(10)C4 535 0.000066160 - 1.845473146
106 RY*(11)C4 536 0.000062888 - 2.227299438
107 RY*(12)C4 537 0.000028816 - 3.466097185
108 RY*(13)C4 538 0.000037957 - 2.882999325
109 RY*(14)C4 539 0.000013597 - 2.156645076
110 RY*(15)C4 540 0.000007053 - 2.926608531
111 RY*(16)C4 541 0.000000334 - 2.933166091
112 RY*(17)C4 542 0.000000284 - 2.859049615
113 RY*(18)C4 543 0.000003077 - 19.026391617
114 RY*(19)C4 544 0.000004887 - 2.359546962
115 RY*(20)C4 545 0.000002122 - 3.207128187
116 RY*(21)C4 546 0.000000992 - 0.606925664
117 RY*(22)C4 547 0.000000779 - 1.984392068
118 RY*(1)C5 548 0.004945712 - 1.258527930
119 RY*(2)C5 549 0.004352582 - 1.309752449
120 RY*(3)C5 550 0.001657248 - 1.531933289
121 RY*(4)C5 551 0.001089596 - 2.384609228
122 RY*(5)C5 552 0.001054267 - 2.650128056
123 RY*(6)C5 553 0.000672922 - 1.900883906
124 RY*(7)C5 554 0.000459787 - 2.876765316
125 RY*(8)C5 555 0.000399198 - 0.968854512
126 RY*(9)C5 556 0.000176714 - 1.300815993
127 RY*(10)C5 557 0.000126526 - 2.213137065
128 RY*(11)C5 558 0.000086704 - 6.615756646
129 RY*(12)C5 559 0.000043574 - 2.261867790
130 RY*(13)C5 560 0.000039493 - 3.484418487
131 RY*(14)C5 561 0.000045357 - 2.253333780
132 RY*(15)C5 562 0.000001699 - 3.712679638
133 RY*(16)C5 563 0.000002208 - 1.684396474
134 RY*(17)C5 564 0.000003786 - 2.397484279
135 RY*(18)C5 565 0.000001000 - 0.591212807
136 RY*(19)C5 566 0.000007230 - 2.228050190
137 RY*(20)C5 567 0.000000021 - 2.709663304
138 RY*(21)C5 568 0.000001092 - 14.600274330
139 RY*(22)C5 569 0.000000377 - 1.856074918
140 RY*(1)C6 570 0.005785725 - 1.300450602
141 RY*(2)C6 571 0.002355337 - 1.228200287
142 RY*(3)C6 572 0.000961942 - 1.611926724
143 RY*(4)C6 573 0.000906399 - 0.577005362
144 RY*(5)C6 574 0.000438746 - 2.383536833
145 RY*(6)C6 575 0.000354044 - 1.527835157
146 RY*(7)C6 576 0.000266413 - 1.675500525
147 RY*(8)C6 577 0.000148688 - 1.989814589
148 RY*(9)C6 578 0.000147255 - 1.927860512
149 RY*(10)C6 579 0.000066320 - 1.843898322
150 RY*(11)C6 580 0.000062841 - 2.222034108
151 RY*(12)C6 581 0.000028846 - 3.463513411
152 RY*(13)C6 582 0.000037946 - 2.883225280
153 RY*(14)C6 583 0.000013591 - 2.159694427
154 RY*(15)C6 584 0.000007073 - 2.937516219
155 RY*(16)C6 585 0.000000321 - 2.969603440
156 RY*(17)C6 586 0.000000289 - 2.857096535
157 RY*(18)C6 587 0.000003078 - 19.024889168
158 RY*(19)C6 588 0.000004863 - 2.358813834
159 RY*(20)C6 589 0.000002128 - 3.204899586
160 RY*(21)C6 590 0.000000977 - 0.585881497
161 RY*(22)C6 591 0.000000791 - 1.962345329
162 RY*(1)C7 592 0.006150150 - 1.300886360
163 RY*(2)C7 593 0.002220791 - 1.144932972
164 RY*(3)C7 594 0.000802992 - 0.913837416
165 RY*(4)C7 595 0.000719893 - 1.856976723
166 RY*(5)C7 596 0.000522581 - 1.972248495
167 RY*(6)C7 597 0.000453661 - 1.960759458
168 RY*(7)C7 598 0.000251874 - 1.931217238
169 RY*(8)C7 599 0.000173480 - 2.627897237
170 RY*(9)C7 600 0.000123158 - 1.447274121
171 RY*(10)C7 601 0.000090003 - 1.197400940
172 RY*(11)C7 602 0.000050481 - 1.837275111
173 RY*(12)C7 603 0.000040006 - 2.829919266
174 RY*(13)C7 604 0.000015740 - 3.218802914
175 RY*(14)C7 605 0.000021079 - 3.416075357
176 RY*(15)C7 606 0.000001581 - 2.019735877
177 RY*(16)C7 607 0.000001156 - 2.917196277
178 RY*(17)C7 608 0.000006711 - 3.134929566
179 RY*(18)C7 609 0.000000337 - 0.552386092
180 RY*(19)C7 610 0.000000047 - 2.889890498
181 RY*(20)C7 611 0.000002736 - 3.482136030
182 RY*(21)C7 612 0.000009126 - 2.379678684
183 RY*(22)C7 613 0.000001413 - 17.732883777
184 RY*(1)H8 614 0.000721885 - 1.251285038
185 RY*(2)H8 615 0.000195299 - 1.950775755
186 RY*(3)H8 616 0.000159224 - 2.129797017
187 RY*(4)H8 617 0.000042500 - 2.607513721
188 RY*(5)H8 618 0.000045992 - 2.616087806
189 RY*(1)H9 619 0.000943918 - 1.165058041
190 RY*(2)H9 620 0.000235723 - 1.953258309
191 RY*(3)H9 621 0.000162726 - 2.170106278
192 RY*(4)H9 622 0.000042425 - 2.597337039
193 RY*(5)H9 623 0.000046007 - 2.590762087
194 RY*(1)N10 624 0.002853103 - 0.591763427
195 RY*(2)N10 625 0.002380603 - 0.822797793
196 RY*(3)N10 626 0.000329422 - 1.525843248
197 RY*(4)N10 627 0.000287424 - 1.430600692
198 RY*(5)N10 628 0.000193063 - 1.321741552
199 RY*(6)N10 629 0.000071203 - 2.119915846
200 RY*(7)N10 630 0.000066079 - 1.641132042
201 RY*(8)N10 631 0.000039021 - 1.869670155
202 RY*(9)N10 632 0.000004126 - 0.904023779
203 RY*(10)N10 633 0.000000704 - 0.814785466
204 RY*(11)N10 634 0.000004900 - 0.896133213
205 RY*(12)N10 635 0.000002316 - 4.525459567
206 RY*(13)N10 636 0.000004295 - 1.278346767
207 RY*(14)N10 637 0.000000403 - 4.796323665
208 RY*(15)N10 638 0.000000253 - 3.680664019
209 RY*(16)N10 639 0.000000194 - 4.925293506
210 RY*(17)N10 640 0.000005624 - 1.392176506
211 RY*(18)N10 641 0.000002862 - 4.773424680
212 RY*(19)N10 642 0.000000136 - 35.100058256
213 RY*(20)N10 643 0.000000647 - 4.883790879
214 RY*(21)N10 644 0.000007080 - 2.388705329
215 RY*(22)N10 645 0.000001385 - 4.935597789
216 RY*(1)H11 646 0.000802957 - 1.163622284
217 RY*(2)H11 647 0.000481370 - 1.906127701
218 RY*(3)H11 648 0.000210788 - 2.085619295
219 RY*(4)H11 649 0.000111970 - 2.167702379
220 RY*(5)H11 650 0.000017434 - 2.598505510
221 RY*(1)H12 651 0.000802957 - 1.163622284
222 RY*(2)H12 652 0.000481370 - 1.906127701
223 RY*(3)H12 653 0.000210788 - 2.085619295
224 RY*(4)H12 654 0.000111970 - 2.167702380
225 RY*(5)H12 655 0.000017434 - 2.598505510
226 RY*(1)H13 656 0.000943918 - 1.165058042
227 RY*(2)H13 657 0.000235723 - 1.953258309
228 RY*(3)H13 658 0.000162726 - 2.170106278
229 RY*(4)H13 659 0.000042425 - 2.597337039
230 RY*(5)H13 660 0.000046007 - 2.590762086
231 RY*(1)H14 661 0.000721885 - 1.251285038
232 RY*(2)H14 662 0.000195299 - 1.950775755
233 RY*(3)H14 663 0.000159224 - 2.129797017
234 RY*(4)H14 664 0.000042500 - 2.607513721
235 RY*(5)H14 665 0.000045992 - 2.616087806
236 RY*(1)H15 666 0.000789064 - 0.790732669
237 RY*(2)H15 667 0.000121241 - 2.064002930
238 RY*(3)H15 668 0.000098579 - 1.988644557
239 RY*(4)H15 669 0.000066631 - 2.295012304
240 RY*(5)H15 670 0.000031909 - 2.594453929
241 RY*(1)H16 671 0.000789064 - 0.790732669
242 RY*(2)H16 672 0.000121241 - 2.064002930
243 RY*(3)H16 673 0.000098579 - 1.988644557
244 RY*(4)H16 674 0.000066631 - 2.295012304
245 RY*(5)H16 675 0.000031909 - 2.594453928
246 RY*(1)H17 676 0.000896518 - 0.681888359
247 RY*(2)H17 677 0.000137979 - 2.035712252
248 RY*(3)H17 678 0.000100708 - 1.954464598
249 RY*(4)H17 679 0.000055687 - 2.333835336
250 RY*(5)H17 680 0.000053024 - 2.661971848
251 BD*(1)C1-C2 0.016412355 - 0.425481313
252 BD*(1)C1-H15 0.005882570 - 0.403219592
253 BD*(1)C1-H16 0.005882570 - 0.403219592
254 BD*(1)C1-H17 0.012399663 - 0.397788860
255 BD*(1)C2-C3 0.023971729 - 0.588484647
256 BD*(2)C2-C3 0.369731100 - 0.047527018
257 BD*(1)C2-C7 0.023971552 - 0.588483348
258 BD*(1)C3-C4 0.013345073 - 0.587097899
259 BD*(1)C3-H14 0.014314665 - 0.440457975
260 BD*(1)C4-C5 0.023711861 - 0.570618257
261 BD*(2)C4-C5 0.403066952 - 0.036141860
262 BD*(1)C4-H13 0.013753175 - 0.429403914
263 BD*(1)C5-C6 0.023693184 - 0.570632351
264 BD*(1)C5-N10 0.019771870 - 0.425217639
265 BD*(1)C6-C7 0.013342972 - 0.587099477
266 BD*(2)C6-C7 0.350774191 - 0.038952519
267 BD*(1)C6-H9 0.013753763 - 0.429399353
268 BD*(1)C7-H8 0.014315172 - 0.440459568
269 BD*(1)N10-H11 0.007338258 - 0.417222951
270 BD*(1)N10-H12 0.007338258 - 0.417222951

Quote

Everything starts as somebody's daydream. -- Larry Niven