WebMO Job Summary

269293: C5H9N tert-butylisocyanide (MeOH) C3v, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Methanol)
Method B3LYP
Stoichiometry C5H9N
Symmetry C3V
Basis 6-311+G(2d,p)
RB3LYP Energy -250.751449936 Hartree
Dipole Moment 5.2476 Debye
Server class (270238)
CPU time 200.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.5079191 0.15036799558
b 2.9238358 0.09752866431
c 2.9238358 0.09752866431

Partial Charges

Atom Symbol Charge
1 C 0.004525  
2 C -0.387537  
3 H 0.141910  
4 H 0.141910  
5 H 0.141720  
6 C -0.387170  
7 H 0.141861  
8 H 0.141646  
9 H 0.141897  
10 C -0.387170  
11 H 0.141861  
12 H 0.141897  
13 H 0.141646  
14 N 0.181602  
15 C -0.300597  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -14.35151
2 A1 2 - -10.25468
3 A1 2 - -10.20668
4 - 2 - -10.17229
5 - 2 - -10.17229
6 - 2 - -10.17224
7 A1 2 - -0.96635
8 A1 2 - -0.83431
9 E 2 - -0.70646
10 E 2 - -0.70644
11 A1 2 - -0.65759
12 A1 2 - -0.5102
13 E 2 - -0.46823
14 E 2 - -0.46822
15 E 2 - -0.41581
16 E 2 - -0.4158
17 A1 2 - -0.40825
18 A2 2 - -0.38193
19 E 2 - -0.3748
20 E 2 - -0.37479
21 E 2 - -0.33514
22 E 2 - -0.33514
23 A1 2 - -0.32224
24 A1 0 - 0.00339
25 E 0 - 0.00598
26 E 0 - 0.00598
27 A1 0 - 0.02953
28 E 0 - 0.03134
29 E 0 - 0.03134
30 A1 0 - 0.05703
31 E 0 - 0.06127
32 E 0 - 0.06128
33 A1 0 - 0.06343
34 E 0 - 0.07385
35 E 0 - 0.07386
36 A1 0 - 0.09411
37 A2 0 - 0.10707
38 E 0 - 0.10837
39 E 0 - 0.10839
40 E 0 - 0.11003
41 E 0 - 0.11003
42 A1 0 - 0.14594
43 E 0 - 0.15114
44 E 0 - 0.15115
45 A1 0 - 0.15646
46 E 0 - 0.17233
47 E 0 - 0.17233
48 A1 0 - 0.17581
49 A1 0 - 0.2251
50 E 0 - 0.22834
51 E 0 - 0.22834
52 A2 0 - 0.23573
53 A1 0 - 0.24286
54 E 0 - 0.24687
55 E 0 - 0.24687
56 E 0 - 0.26552
57 E 0 - 0.26552
58 E 0 - 0.28882
59 E 0 - 0.28883
60 A1 0 - 0.2943
61 A1 0 - 0.33325
62 A1 0 - 0.35329
63 E 0 - 0.39493
64 E 0 - 0.39496
65 A1 0 - 0.39775
66 A1 0 - 0.44723
67 E 0 - 0.46203
68 E 0 - 0.46204
69 E 0 - 0.47503
70 E 0 - 0.47503
71 A2 0 - 0.50746
72 E 0 - 0.55619
73 E 0 - 0.5562
74 A1 0 - 0.56607
75 E 0 - 0.5706
76 E 0 - 0.57062
77 A1 0 - 0.59392
78 E 0 - 0.61781
79 E 0 - 0.61783
80 A2 0 - 0.61958
81 A1 0 - 0.65521
82 E 0 - 0.66032
83 E 0 - 0.66032
84 E 0 - 0.67191
85 E 0 - 0.67191
86 A1 0 - 0.71726
87 E 0 - 0.72297
88 E 0 - 0.72298
89 E 0 - 0.74523
90 E 0 - 0.74524
91 A1 0 - 0.81119
92 A1 0 - 0.82642
93 E 0 - 0.85856
94 E 0 - 0.85857
95 A2 0 - 0.91123
96 E 0 - 0.91491
97 E 0 - 0.91491
98 A1 0 - 0.94347
99 A1 0 - 0.95154
100 E 0 - 0.95571
101 E 0 - 0.95572
102 E 0 - 1.04279
103 E 0 - 1.0428
104 A1 0 - 1.06201
105 A1 0 - 1.11541
106 A1 0 - 1.13781
107 E 0 - 1.14347
108 E 0 - 1.14347
109 A2 0 - 1.16189
110 E 0 - 1.21672
111 E 0 - 1.21673
112 E 0 - 1.24249
113 E 0 - 1.2425
114 A1 0 - 1.31213
115 E 0 - 1.32586
116 E 0 - 1.32587
117 E 0 - 1.35275
118 E 0 - 1.35276
119 A1 0 - 1.37596
120 A2 0 - 1.46449
121 E 0 - 1.46821
122 E 0 - 1.46823
123 E 0 - 1.49907
124 E 0 - 1.49908
125 A1 0 - 1.51522
126 A1 0 - 1.57032
127 E 0 - 1.73049
128 E 0 - 1.73051
129 E 0 - 1.86482
130 E 0 - 1.86484
131 A1 0 - 1.89304
132 A2 0 - 1.89944
133 E 0 - 1.9225
134 E 0 - 1.92252
135 E 0 - 1.98798
136 E 0 - 1.988
137 A1 0 - 2.06091
138 E 0 - 2.20378
139 E 0 - 2.20379
140 A1 0 - 2.25396
141 E 0 - 2.27002
142 E 0 - 2.27004
143 A2 0 - 2.28509
144 A2 0 - 2.34339
145 E 0 - 2.37482
146 E 0 - 2.37484
147 A1 0 - 2.38943
148 E 0 - 2.39551
149 E 0 - 2.39554
150 A1 0 - 2.40148
151 E 0 - 2.43281
152 E 0 - 2.43284
153 A1 0 - 2.52725
154 E 0 - 2.65779
155 E 0 - 2.65781
156 A2 0 - 2.69625
157 E 0 - 2.71089
158 E 0 - 2.7109
159 A1 0 - 2.78569
160 E 0 - 2.81633
161 E 0 - 2.81634
162 E 0 - 2.8746
163 E 0 - 2.8746
164 A1 0 - 2.90469
165 E 0 - 3.11997
166 E 0 - 3.11998
167 E 0 - 3.17457
168 E 0 - 3.17459
169 A2 0 - 3.20711
170 A1 0 - 3.2177
171 E 0 - 3.2715
172 E 0 - 3.2715
173 E 0 - 3.27923
174 E 0 - 3.27923
175 A1 0 - 3.39125
176 E 0 - 3.47251
177 E 0 - 3.47254
178 A1 0 - 3.51056
179 E 0 - 3.51828
180 E 0 - 3.51829
181 E 0 - 3.54544
182 E 0 - 3.54545
183 A1 0 - 3.57446
184 A2 0 - 3.58518
185 A1 0 - 3.62168
186 E 0 - 3.63455
187 E 0 - 3.63455
188 A1 0 - 3.72144
189 E 0 - 3.78315
190 E 0 - 3.78316
191 A1 0 - 3.83875
192 E 0 - 3.92126
193 E 0 - 3.92126
194 E 0 - 4.11498
195 E 0 - 4.11499
196 A2 0 - 4.22022
197 E 0 - 4.23246
198 E 0 - 4.23248
199 E 0 - 4.27218
200 E 0 - 4.2722
201 A1 0 - 4.3008
202 E 0 - 4.50545
203 E 0 - 4.50547
204 A1 0 - 4.55561
205 E 0 - 4.90623
206 E 0 - 4.90623
207 A1 0 - 5.246
208 E 0 - 5.31468
209 E 0 - 5.31468
210 A1 0 - 5.73485
211 A1 0 - 23.77126
212 A1 0 - 23.97521
213 E 0 - 24.03246
214 E 0 - 24.03249
215 A1 0 - 24.29069
216 A1 0 - 35.63522
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.09218  
2 C -0.56445  
3 H 0.21209  
4 H 0.21209  
5 H 0.21469  
6 C -0.56444  
7 H 0.21204  
8 H 0.21465  
9 H 0.21210  
10 C -0.56444  
11 H 0.21204  
12 H 0.21210  
13 H 0.21465  
14 N -0.51001  
15 C 0.19471  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999148177 - -10.121332344
2 C1 Val(2S) 0.912935416 - -0.221516382
3 C1 Ryd(3S) 0.002320982 - 0.882919851
4 C1 Ryd(4S) 0.000519231 - 1.233050398
5 C1 Ryd(5S) 0.000010523 - 23.356297949
6 C1 Val(2p) 1.082304317 - -0.130509908
7 C1 Ryd(4p) 0.002543753 - 0.769634455
8 C1 Ryd(3p) 0.000942334 - 0.577289463
9 C1 Ryd(5p) 0.000149892 - 2.478185566
10 C1 Val(2p) 1.082350108 - -0.130517575
11 C1 Ryd(4p) 0.002542095 - 0.769586995
12 C1 Ryd(3p) 0.000943074 - 0.577257177
13 C1 Ryd(5p) 0.000149866 - 2.478173141
14 C1 Val(2p) 0.812445489 - -0.084550638
15 C1 Ryd(4p) 0.001488188 - 0.656797915
16 C1 Ryd(3p) 0.000959494 - 0.608050420
17 C1 Ryd(5p) 0.000365478 - 2.144043080
18 C1 Ryd(3d) 0.000832677 - 2.389671601
19 C1 Ryd(4d) 0.000158234 - 2.599495206
20 C1 Ryd(3d) 0.000707634 - 2.397110222
21 C1 Ryd(4d) 0.000218897 - 2.464903412
22 C1 Ryd(3d) 0.000707611 - 2.397104618
23 C1 Ryd(4d) 0.000218944 - 2.464885125
24 C1 Ryd(3d) 0.000832149 - 2.389666617
25 C1 Ryd(4d) 0.000158309 - 2.599474687
26 C1 Ryd(3d) 0.001718893 - 2.721108625
27 C1 Ryd(4d) 0.000148891 - 2.904979091
28 C2 Cor(1S) 1.999268863 - -10.026381299
29 C2 Val(2S) 1.081193047 - -0.253909429
30 C2 Ryd(4S) 0.000565516 - 1.028394106
31 C2 Ryd(3S) 0.000075399 - 0.649484958
32 C2 Ryd(5S) 0.000001922 - 23.296246972
33 C2 Val(2p) 1.219283921 - -0.100598557
34 C2 Ryd(4p) 0.003235825 - 0.606051041
35 C2 Ryd(3p) 0.000032348 - 0.514735339
36 C2 Ryd(5p) 0.000017372 - 3.211678038
37 C2 Val(2p) 1.054981699 - -0.097303761
38 C2 Ryd(4p) 0.001653973 - 0.513086997
39 C2 Ryd(3p) 0.000258790 - 0.404021808
40 C2 Ryd(5p) 0.000052575 - 3.165021660
41 C2 Val(2p) 1.196495752 - -0.101614939
42 C2 Ryd(4p) 0.001339466 - 0.576654964
43 C2 Ryd(3p) 0.000082927 - 0.547669187
44 C2 Ryd(5p) 0.000011855 - 3.224293480
45 C2 Ryd(3d) 0.000907249 - 1.612672780
46 C2 Ryd(4d) 0.000146805 - 3.216715224
47 C2 Ryd(3d) 0.000918249 - 1.504434246
48 C2 Ryd(4d) 0.000027005 - 3.025559948
49 C2 Ryd(3d) 0.000620628 - 1.539871686
50 C2 Ryd(4d) 0.000095224 - 3.070397030
51 C2 Ryd(3d) 0.001382728 - 1.626004138
52 C2 Ryd(4d) 0.000034950 - 3.189453200
53 C2 Ryd(3d) 0.001731775 - 1.680601548
54 C2 Ryd(4d) 0.000035346 - 3.308772882
55 H3 Val(1S) 0.786702314 - 0.037434024
56 H3 Ryd(2S) 0.000597190 - 0.658261890
57 H3 Ryd(3S) 0.000173622 - 2.179674007
58 H3 Ryd(2p) 0.000172413 - 2.547180497
59 H3 Ryd(2p) 0.000146441 - 2.346450252
60 H3 Ryd(2p) 0.000118246 - 2.105054555
61 H4 Val(1S) 0.786702314 - 0.037434024
62 H4 Ryd(2S) 0.000597190 - 0.658261890
63 H4 Ryd(3S) 0.000173622 - 2.179674007
64 H4 Ryd(2p) 0.000172413 - 2.547180497
65 H4 Ryd(2p) 0.000146441 - 2.346450252
66 H4 Ryd(2p) 0.000118246 - 2.105054555
67 H5 Val(1S) 0.784146985 - 0.035257557
68 H5 Ryd(2S) 0.000538242 - 0.596845770
69 H5 Ryd(3S) 0.000184607 - 2.242039863
70 H5 Ryd(2p) 0.000104421 - 1.991232550
71 H5 Ryd(2p) 0.000126541 - 2.137716774
72 H5 Ryd(2p) 0.000212318 - 2.860990989
73 C6 Cor(1S) 1.999268893 - -10.026426249
74 C6 Val(2S) 1.081189280 - -0.253950654
75 C6 Ryd(4S) 0.000564701 - 1.028432338
76 C6 Ryd(3S) 0.000075437 - 0.649232303
77 C6 Ryd(5S) 0.000001921 - 23.296375087
78 C6 Val(2p) 1.096097907 - -0.098175847
79 C6 Ryd(4p) 0.002050308 - 0.536294994
80 C6 Ryd(3p) 0.000202105 - 0.431805331
81 C6 Ryd(5p) 0.000043760 - 3.176534603
82 C6 Val(2p) 1.178178943 - -0.099814636
83 C6 Ryd(4p) 0.002839633 - 0.582784836
84 C6 Ryd(3p) 0.000088905 - 0.487154870
85 C6 Ryd(5p) 0.000026165 - 3.199866085
86 C6 Val(2p) 1.196473800 - -0.101659457
87 C6 Ryd(4p) 0.001338902 - 0.576625579
88 C6 Ryd(3p) 0.000082922 - 0.547766817
89 C6 Ryd(5p) 0.000011848 - 3.224145589
90 C6 Ryd(3d) 0.001263780 - 1.622481006
91 C6 Ryd(4d) 0.000062939 - 3.196373962
92 C6 Ryd(3d) 0.000695370 - 1.530808685
93 C6 Ryd(4d) 0.000078240 - 3.059295015
94 C6 Ryd(3d) 0.000844237 - 1.513093208
95 C6 Ryd(4d) 0.000044065 - 3.036882662
96 C6 Ryd(3d) 0.001026212 - 1.615807112
97 C6 Ryd(4d) 0.000118888 - 3.210017513
98 C6 Ryd(3d) 0.001731743 - 1.680399294
99 C6 Ryd(4d) 0.000035380 - 3.308881011
100 H7 Val(1S) 0.786753273 - 0.037353005
101 H7 Ryd(2S) 0.000597504 - 0.658319104
102 H7 Ryd(3S) 0.000173610 - 2.179541578
103 H7 Ryd(2p) 0.000111048 - 2.100913481
104 H7 Ryd(2p) 0.000207895 - 2.792592855
105 H7 Ryd(2p) 0.000118215 - 2.104992153
106 H8 Val(1S) 0.784180073 - 0.035187061
107 H8 Ryd(2S) 0.000538396 - 0.597026986
108 H8 Ryd(3S) 0.000184581 - 2.241776808
109 H8 Ryd(2p) 0.000121055 - 2.101031990
110 H8 Ryd(2p) 0.000109986 - 2.027803717
111 H8 Ryd(2p) 0.000212336 - 2.860936448
112 H9 Val(1S) 0.786692757 - 0.037396043
113 H9 Ryd(2S) 0.000597090 - 0.658341892
114 H9 Ryd(3S) 0.000173621 - 2.179506133
115 H9 Ryd(2p) 0.000194918 - 2.692241852
116 H9 Ryd(2p) 0.000124005 - 2.201303667
117 H9 Ryd(2p) 0.000118296 - 2.105010889
118 C10 Cor(1S) 1.999268893 - -10.026426249
119 C10 Val(2S) 1.081189280 - -0.253950654
120 C10 Ryd(4S) 0.000564701 - 1.028432338
121 C10 Ryd(3S) 0.000075437 - 0.649232335
122 C10 Ryd(5S) 0.000001921 - 23.296375055
123 C10 Val(2p) 1.096097907 - -0.098175847
124 C10 Ryd(4p) 0.002050308 - 0.536294994
125 C10 Ryd(3p) 0.000202105 - 0.431805331
126 C10 Ryd(5p) 0.000043760 - 3.176534604
127 C10 Val(2p) 1.178178943 - -0.099814636
128 C10 Ryd(4p) 0.002839633 - 0.582784836
129 C10 Ryd(3p) 0.000088905 - 0.487154870
130 C10 Ryd(5p) 0.000026165 - 3.199866085
131 C10 Val(2p) 1.196473800 - -0.101659457
132 C10 Ryd(4p) 0.001338902 - 0.576625579
133 C10 Ryd(3p) 0.000082922 - 0.547766817
134 C10 Ryd(5p) 0.000011848 - 3.224145589
135 C10 Ryd(3d) 0.001263780 - 1.622481006
136 C10 Ryd(4d) 0.000062939 - 3.196373962
137 C10 Ryd(3d) 0.000695370 - 1.530808685
138 C10 Ryd(4d) 0.000078240 - 3.059295015
139 C10 Ryd(3d) 0.000844237 - 1.513093208
140 C10 Ryd(4d) 0.000044065 - 3.036882662
141 C10 Ryd(3d) 0.001026212 - 1.615807112
142 C10 Ryd(4d) 0.000118888 - 3.210017513
143 C10 Ryd(3d) 0.001731743 - 1.680399294
144 C10 Ryd(4d) 0.000035380 - 3.308881011
145 H11 Val(1S) 0.786753273 - 0.037353005
146 H11 Ryd(2S) 0.000597504 - 0.658319104
147 H11 Ryd(3S) 0.000173610 - 2.179541578
148 H11 Ryd(2p) 0.000111048 - 2.100913481
149 H11 Ryd(2p) 0.000207895 - 2.792592855
150 H11 Ryd(2p) 0.000118215 - 2.104992153
151 H12 Val(1S) 0.786692757 - 0.037396043
152 H12 Ryd(2S) 0.000597090 - 0.658341892
153 H12 Ryd(3S) 0.000173621 - 2.179506133
154 H12 Ryd(2p) 0.000194918 - 2.692241852
155 H12 Ryd(2p) 0.000124005 - 2.201303667
156 H12 Ryd(2p) 0.000118296 - 2.105010889
157 H13 Val(1S) 0.784180073 - 0.035187061
158 H13 Ryd(2S) 0.000538396 - 0.597026986
159 H13 Ryd(3S) 0.000184581 - 2.241776808
160 H13 Ryd(2p) 0.000121055 - 2.101031990
161 H13 Ryd(2p) 0.000109986 - 2.027803717
162 H13 Ryd(2p) 0.000212336 - 2.860936448
163 N14 Cor(1S) 1.999149019 - -14.170752879
164 N14 Val(2S) 1.240173976 - -0.501451082
165 N14 Ryd(4S) 0.010442127 - 1.291623604
166 N14 Ryd(3S) 0.000251389 - 1.224195272
167 N14 Ryd(5S) 0.000007025 - 34.369978612
168 N14 Val(2p) 1.424880467 - -0.242028133
169 N14 Ryd(3p) 0.004958847 - 0.642903893
170 N14 Ryd(4p) 0.000095228 - 1.106963861
171 N14 Ryd(5p) 0.000020559 - 3.703083810
172 N14 Val(2p) 1.424883157 - -0.242030020
173 N14 Ryd(3p) 0.004959422 - 0.642894872
174 N14 Ryd(4p) 0.000095290 - 1.106956757
175 N14 Ryd(5p) 0.000020556 - 3.703079111
176 N14 Val(2p) 1.381783838 - -0.299125958
177 N14 Ryd(4p) 0.010829087 - 1.387808703
178 N14 Ryd(3p) 0.000415741 - 1.308362413
179 N14 Ryd(5p) 0.000059327 - 4.220327766
180 N14 Ryd(3d) 0.000132724 - 1.339104792
181 N14 Ryd(4d) 0.000013531 - 4.606561608
182 N14 Ryd(3d) 0.001864776 - 1.637399783
183 N14 Ryd(4d) 0.000051459 - 4.947150006
184 N14 Ryd(3d) 0.001864828 - 1.637398035
185 N14 Ryd(4d) 0.000051461 - 4.947148506
186 N14 Ryd(3d) 0.000132763 - 1.339103113
187 N14 Ryd(4d) 0.000013536 - 4.606559696
188 N14 Ryd(3d) 0.002820611 - 2.750081762
189 N14 Ryd(4d) 0.000039439 - 5.464938381
190 C15 Cor(1S) 1.999522681 - -10.020041057
191 C15 Val(2S) 1.542995569 - -0.330413719
192 C15 Ryd(3S) 0.011967923 - 1.109262773
193 C15 Ryd(4S) 0.000063759 - 2.737649297
194 C15 Ryd(5S) 0.000003683 - 20.496808671
195 C15 Val(2p) 0.578112356 - -0.052996976
196 C15 Ryd(3p) 0.000580211 - 0.718156464
197 C15 Ryd(5p) 0.000021841 - 1.609452856
198 C15 Ryd(4p) 0.000015560 - 1.282068023
199 C15 Val(2p) 0.578112999 - -0.052997154
200 C15 Ryd(3p) 0.000580233 - 0.718155443
201 C15 Ryd(5p) 0.000021850 - 1.609451666
202 C15 Ryd(4p) 0.000015581 - 1.282065983
203 C15 Val(2p) 1.082557499 - 0.059654631
204 C15 Ryd(3p) 0.006506906 - 0.712706540
205 C15 Ryd(5p) 0.000113349 - 1.927991085
206 C15 Ryd(4p) 0.000013010 - 1.130850528
207 C15 Ryd(4d) 0.000000226 - 2.563005024
208 C15 Ryd(3d) 0.000001488 - 1.574497022
209 C15 Ryd(4d) 0.001374453 - 2.903763320
210 C15 Ryd(3d) 0.000015063 - 2.251245326
211 C15 Ryd(4d) 0.001374403 - 2.903762300
212 C15 Ryd(3d) 0.000015060 - 2.251241337
213 C15 Ryd(4d) 0.000000226 - 2.563004717
214 C15 Ryd(3d) 0.000001491 - 1.574493510
215 C15 Ryd(4d) 0.001234634 - 3.619039893
216 C15 Ryd(3d) 0.000072442 - 2.503963373

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(27.02%)p2.70(72.92%)d0.00(0.06%) 1.047466511 - -0.156537655
2 BD(1)C2(C1) 2s(29.27%)p2.41(70.60%)d0.00(0.14%) 0.943740204 - -0.112369987
3 BD(1)C1(C6) 1s(27.02%)p2.70(72.92%)d0.00(0.06%) 1.047421074 - -0.156541559
4 BD(1)C6(C1) 6s(29.27%)p2.41(70.60%)d0.00(0.14%) 0.943791039 - -0.112415228
5 BD(1)C1(C10) 1s(27.02%)p2.70(72.92%)d0.00(0.06%) 1.047421074 - -0.156541559
6 BD(1)C10(C1) 10s(29.27%)p2.41(70.60%)d0.00(0.14%) 0.943791039 - -0.112415228
7 BD(1)C1(N14) 1s(19.07%)p4.24(80.80%)d0.01(0.13%) 0.751903269 - -0.081591467
8 BD(1)N14(C1) 14s(46.79%)p1.14(53.16%)d0.00(0.05%) 1.299011999 - -0.408672916
9 BD(1)C2(H3) 2s(23.74%)p3.21(76.15%)d0.00(0.10%) 1.206572020 - -0.142658955
10 BD(1)H3(C2) 3s(99.98%)p0.00(0.02%) 0.786873458 - 0.038721442
11 BD(1)C2(H4) 2s(23.74%)p3.21(76.15%)d0.00(0.10%) 1.206572020 - -0.142658955
12 BD(1)H4(C2) 4s(99.98%)p0.00(0.02%) 0.786873458 - 0.038721442
13 BD(1)C2(H5) 2s(23.21%)p3.30(76.68%)d0.00(0.11%) 1.201877621 - -0.141401497
14 BD(1)H5(C2) 5s(99.98%)p0.00(0.02%) 0.784313369 - 0.036439622
15 BD(1)C6(H7) 6s(23.74%)p3.21(76.16%)d0.00(0.10%) 1.206524714 - -0.142698386
16 BD(1)H7(C6) 7s(99.98%)p0.00(0.02%) 0.786924431 - 0.038640612
17 BD(1)C6(H8) 6s(23.21%)p3.30(76.68%)d0.00(0.11%) 1.201848517 - -0.141444463
18 BD(1)H8(C6) 8s(99.98%)p0.00(0.02%) 0.784346474 - 0.036369334
19 BD(1)C6(H9) 6s(23.74%)p3.21(76.15%)d0.00(0.10%) 1.206584689 - -0.142707069
20 BD(1)H9(C6) 9s(99.98%)p0.00(0.02%) 0.786863910 - 0.038683723
21 BD(1)C10(H11) 10s(23.74%)p3.21(76.16%)d0.00(0.10%) 1.206524714 - -0.142698386
22 BD(1)H11(C10) 11s(99.98%)p0.00(0.02%) 0.786924431 - 0.038640612
23 BD(1)C10(H12) 10s(23.74%)p3.21(76.15%)d0.00(0.10%) 1.206584689 - -0.142707069
24 BD(1)H12(C10) 12s(99.98%)p0.00(0.02%) 0.786863910 - 0.038683723
25 BD(1)C10(H13) 10s(23.21%)p3.30(76.68%)d0.00(0.11%) 1.201848517 - -0.141444463
26 BD(1)H13(C10) 13s(99.98%)p0.00(0.02%) 0.784346474 - 0.036369334
27 BD(1)N14(C15) 14s(53.18%)p0.88(46.66%)d0.00(0.16%) 1.333620876 - -0.398532298
28 BD(1)C15(N14) 15s(33.25%)p2.00(66.61%)d0.00(0.14%) 0.671350773 - 0.214504690
29 BD(2)N14(C15) 14s(0.00%)p1.00(99.90%)d0.00(0.10%) 1.426310664 - -0.240892014
30 BD(2)C15(N14) 15s(0.00%)p1.00(99.76%)d0.00(0.24%) 0.579771354 - -0.041148919
31 BD(3)N14(C15) 14s(0.00%)p1.00(99.90%)d0.00(0.10%) 1.426307823 - -0.240889836
32 BD(3)C15(N14) 15s(0.00%)p1.00(99.76%)d0.00(0.24%) 0.579770771 - -0.041148609
33 CR(1)C1 s(100.00%) 1.999149494 - -10.121421237
34 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999264482 - -10.026120208
35 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999264516 - -10.026165246
36 CR(1)C10 s(100.00%)p0.00(0.00%) 1.999264516 - -10.026165246
37 CR(1)N14 s(100.00%) 1.999148733 - -14.171000222
38 CR(1)C15 s(100.00%)p0.00(0.00%) 1.999517648 - -10.021536197
39 LP(1)C15 s(67.45%)p0.48(32.53%)d0.00(0.02%) 1.970447866 - -0.423405517
40 RY*(1)C1 s(0.00%)p1.00(85.96%)d0.16(14.04%) 0.002931005 - 1.032858425
41 RY*(2)C1 s(0.00%)p1.00(85.96%)d0.16(14.04%) 0.002929060 - 1.032887616
42 RY*(3)C1 s(12.13%)p4.73(57.35%)d2.52(30.52%) 0.001965959 - 1.112417372
43 RY*(4)C1 s(71.66%)p0.36(25.83%)d0.04(2.52%) 0.001495290 - 1.177892260
44 RY*(5)C1 s(0.00%)p1.00(76.74%)d0.30(23.26%) 0.001142204 - 1.111664316
45 RY*(6)C1 s(0.00%)p1.00(76.73%)d0.30(23.27%) 0.001141519 - 1.111864050
46 RY*(7)C1 s(35.91%)p1.40(50.19%)d0.39(13.90%) 0.000693326 - 1.172746376
47 RY*(8)C1 s(0.00%)p1.00(11.42%)d7.75(88.58%) 0.000620463 - 3.343634767
48 RY*(9)C1 s(0.00%)p1.00(11.42%)d7.76(88.58%) 0.000620403 - 3.343740657
49 RY*(10)C1 s(51.46%)p0.51(26.15%)d0.44(22.39%) 0.000484511 - 1.573937274
50 RY*(11)C1 s(0.00%)p1.00(36.69%)d1.73(63.31%) 0.000130414 - 1.384179754
51 RY*(12)C1 s(0.00%)p1.00(36.70%)d1.73(63.30%) 0.000130462 - 1.384309718
52 RY*(13)C1 s(30.94%)p1.79(55.28%)d0.45(13.78%) 0.000063363 - 2.319240937
53 RY*(14)C1 s(0.00%)p1.00(32.49%)d2.08(67.51%) 0.000050082 - 2.479302160
54 RY*(15)C1 s(0.00%)p1.00(32.50%)d2.08(67.50%) 0.000050061 - 2.479154851
55 RY*(16)C1 s(0.00%)p1.00(51.40%)d0.95(48.60%) 0.000000000 - 2.243881758
56 RY*(17)C1 s(0.62%)p99.99(70.91%)d46.21(28.47%) 0.000003328 - 2.425511704
57 RY*(18)C1 s(0.00%)p1.00(56.23%)d0.78(43.77%) 0.000000000 - 1.944061744
58 RY*(19)C1 s(0.00%)p1.00(5.35%)d17.67(94.65%) 0.000000000 - 2.076745531
59 RY*(20)C1 s(0.00%)p1.00(0.53%)d99.99(99.47%) 0.000000000 - 2.376678976
60 RY*(21)C1 s(95.35%)p0.04(4.19%)d0.00(0.46%) 0.000000684 - 22.150498771
61 RY*(22)C1 s(1.80%)p5.77(10.40%)d48.73(87.79%) 0.000007099 - 2.566683227
62 RY*(1)C2 s(0.00%)p1.00(96.10%)d0.04(3.90%) 0.003164187 - 0.727784273
63 RY*(2)C2 s(6.82%)p12.61(85.97%)d1.06(7.22%) 0.001702576 - 0.751205577
64 RY*(3)C2 s(49.84%)p0.95(47.20%)d0.06(2.96%) 0.000624204 - 0.840379899
65 RY*(4)C2 s(28.41%)p1.38(39.25%)d1.14(32.34%) 0.000226828 - 0.817596356
66 RY*(5)C2 s(0.00%)p1.00(7.56%)d12.23(92.44%) 0.000220569 - 1.251411046
67 RY*(6)C2 s(2.28%)p14.36(32.79%)d28.44(64.93%) 0.000171311 - 1.148802595
68 RY*(7)C2 s(21.97%)p2.85(62.59%)d0.70(15.43%) 0.000128176 - 1.730685744
69 RY*(8)C2 s(0.00%)p1.00(30.92%)d2.23(69.08%) 0.000071731 - 0.913518958
70 RY*(9)C2 s(5.90%)p4.10(24.19%)d11.84(69.91%) 0.000077629 - 1.117470625
71 RY*(10)C2 s(0.00%)p1.00(65.43%)d0.53(34.57%) 0.000001864 - 0.764244378
72 RY*(11)C2 s(0.15%)p99.99(48.79%)d99.99(51.07%) 0.000007519 - 1.216484020
73 RY*(12)C2 s(26.28%)p2.69(70.71%)d0.11(3.02%) 0.000001358 - 2.386540240
74 RY*(13)C2 s(0.00%)p1.00(92.15%)d0.09(7.85%) 0.000001838 - 3.121086735
75 RY*(14)C2 s(0.00%)p1.00(3.83%)d25.12(96.17%) 0.000000065 - 3.530592674
76 RY*(15)C2 s(99.80%)p0.00(0.12%)d0.00(0.07%) 0.000000190 - 23.138304133
77 RY*(16)C2 s(0.00%)p1.00(4.16%)d23.05(95.84%) 0.000001763 - 3.380830634
78 RY*(17)C2 s(44.08%)p1.00(43.87%)d0.27(12.05%) 0.000005459 - 1.371107270
79 RY*(18)C2 s(0.05%)p75.22(4.11%)d99.99(95.83%) 0.000001832 - 3.247391412
80 RY*(19)C2 s(0.15%)p99.99(44.77%)d99.99(55.08%) 0.000003316 - 0.999120469
81 RY*(20)C2 s(0.55%)p2.36(1.29%)d99.99(98.17%) 0.000002469 - 3.444264115
82 RY*(21)C2 s(13.62%)p6.10(83.04%)d0.25(3.34%) 0.000004298 - 2.299009795
83 RY*(22)C2 s(0.13%)p88.00(11.60%)d99.99(88.27%) 0.000005684 - 3.299391900
84 RY*(1)H3 s(96.22%)p0.04(3.78%) 0.000619842 - 0.785472023
85 RY*(2)H3 s(78.40%)p0.28(21.60%) 0.000198804 - 2.133668059
86 RY*(3)H3 s(0.27%)p99.99(99.73%) 0.000113239 - 1.995980115
87 RY*(4)H3 s(21.38%)p3.68(78.62%) 0.000082499 - 2.212609264
88 RY*(5)H3 s(3.74%)p25.73(96.26%) 0.000022385 - 2.707604322
89 RY*(1)H4 s(96.22%)p0.04(3.78%) 0.000619842 - 0.785472023
90 RY*(2)H4 s(78.40%)p0.28(21.60%) 0.000198804 - 2.133668059
91 RY*(3)H4 s(0.27%)p99.99(99.73%) 0.000113239 - 1.995980115
92 RY*(4)H4 s(21.38%)p3.68(78.62%) 0.000082499 - 2.212609264
93 RY*(5)H4 s(3.74%)p25.73(96.26%) 0.000022385 - 2.707604323
94 RY*(1)H5 s(94.68%)p0.06(5.32%) 0.000567223 - 0.773332904
95 RY*(2)H5 s(80.55%)p0.24(19.45%) 0.000203519 - 2.142388140
96 RY*(3)H5 s(0.00%)p1.00(100.00%) 0.000104421 - 1.991232550
97 RY*(4)H5 s(19.57%)p4.11(80.43%) 0.000108027 - 2.232905440
98 RY*(5)H5 s(5.22%)p18.15(94.78%) 0.000016555 - 2.687784847
99 RY*(1)C6 s(0.00%)p1.00(96.10%)d0.04(3.90%) 0.003163436 - 0.727787232
100 RY*(2)C6 s(6.81%)p12.62(85.97%)d1.06(7.22%) 0.001701929 - 0.751216306
101 RY*(3)C6 s(49.82%)p0.95(47.20%)d0.06(2.97%) 0.000623297 - 0.840215499
102 RY*(4)C6 s(26.33%)p1.40(36.88%)d1.40(36.78%) 0.000226353 - 0.849840347
103 RY*(5)C6 s(2.12%)p4.68(9.92%)d41.51(87.96%) 0.000221043 - 1.218880557
104 RY*(6)C6 s(2.27%)p14.44(32.70%)d28.71(65.03%) 0.000171452 - 1.147848118
105 RY*(7)C6 s(22.00%)p2.85(62.64%)d0.70(15.36%) 0.000128197 - 1.730798425
106 RY*(8)C6 s(1.50%)p19.53(29.21%)d46.34(69.30%) 0.000073280 - 0.964993054
107 RY*(9)C6 s(4.42%)p5.85(25.88%)d15.77(69.70%) 0.000076161 - 1.066117128
108 RY*(10)C6 s(99.81%)p0.00(0.11%)d0.00(0.08%) 0.000000193 - 23.138960803
109 RY*(11)C6 s(11.45%)p7.34(83.99%)d0.40(4.56%) 0.000003681 - 2.490021630
110 RY*(12)C6 s(2.83%)p33.48(94.88%)d0.81(2.29%) 0.000001878 - 2.986765406
111 RY*(13)C6 s(53.48%)p0.71(37.83%)d0.16(8.69%) 0.000002488 - 0.568982359
112 RY*(14)C6 s(0.29%)p16.00(4.62%)d99.99(95.09%) 0.000000390 - 3.527754352
113 RY*(15)C6 s(2.06%)p16.25(33.41%)d31.38(64.53%) 0.000004653 - 1.353170415
114 RY*(16)C6 s(1.87%)p3.01(5.63%)d49.41(92.50%) 0.000002236 - 3.261145648
115 RY*(17)C6 s(8.42%)p7.42(62.51%)d3.45(29.07%) 0.000002019 - 0.721062224
116 RY*(18)C6 s(0.43%)p10.37(4.43%)d99.99(95.14%) 0.000001576 - 3.410819579
117 RY*(19)C6 s(2.55%)p32.85(83.65%)d5.42(13.80%) 0.000003121 - 2.743498003
118 RY*(20)C6 s(0.06%)p48.29(3.11%)d99.99(96.83%) 0.000000150 - 3.532431140
119 RY*(21)C6 s(1.30%)p37.11(48.16%)d38.95(50.54%) 0.000009643 - 1.142743097
120 RY*(22)C6 s(0.22%)p52.35(11.59%)d99.99(88.19%) 0.000005634 - 3.321410128
121 RY*(1)H7 s(96.23%)p0.04(3.77%) 0.000620159 - 0.785473524
122 RY*(2)H7 s(78.39%)p0.28(21.61%) 0.000198800 - 2.133598184
123 RY*(3)H7 s(0.28%)p99.99(99.72%) 0.000113233 - 1.995911596
124 RY*(4)H7 s(21.39%)p3.67(78.61%) 0.000082534 - 2.212555432
125 RY*(5)H7 s(3.74%)p25.74(96.26%) 0.000022388 - 2.707532827
126 RY*(1)H8 s(94.68%)p0.06(5.32%) 0.000567387 - 0.773471250
127 RY*(2)H8 s(80.53%)p0.24(19.47%) 0.000203511 - 2.142170154
128 RY*(3)H8 s(15.43%)p5.48(84.57%) 0.000107285 - 2.181550389
129 RY*(4)H8 s(4.17%)p23.00(95.83%) 0.000105216 - 2.042555407
130 RY*(5)H8 s(5.22%)p18.16(94.78%) 0.000016554 - 2.687646476
131 RY*(1)H9 s(96.22%)p0.04(3.78%) 0.000619742 - 0.785536653
132 RY*(2)H9 s(78.40%)p0.28(21.60%) 0.000198799 - 2.133558276
133 RY*(3)H9 s(0.27%)p99.99(99.73%) 0.000113318 - 1.995930122
134 RY*(4)H9 s(21.38%)p3.68(78.62%) 0.000082525 - 2.212555839
135 RY*(5)H9 s(3.74%)p25.73(96.26%) 0.000022390 - 2.707535864
136 RY*(1)C10 s(0.00%)p1.00(96.10%)d0.04(3.90%) 0.003163436 - 0.727787232
137 RY*(2)C10 s(6.81%)p12.62(85.97%)d1.06(7.22%) 0.001701929 - 0.751216306
138 RY*(3)C10 s(49.82%)p0.95(47.20%)d0.06(2.97%) 0.000623297 - 0.840215499
139 RY*(4)C10 s(26.33%)p1.40(36.88%)d1.40(36.78%) 0.000226353 - 0.849840352
140 RY*(5)C10 s(2.12%)p4.68(9.92%)d41.51(87.96%) 0.000221043 - 1.218880555
141 RY*(6)C10 s(2.27%)p14.44(32.70%)d28.71(65.03%) 0.000171452 - 1.147848116
142 RY*(7)C10 s(22.00%)p2.85(62.64%)d0.70(15.36%) 0.000128197 - 1.730798442
143 RY*(8)C10 s(1.50%)p19.53(29.21%)d46.34(69.30%) 0.000073280 - 0.964993056
144 RY*(9)C10 s(4.42%)p5.85(25.88%)d15.77(69.70%) 0.000076161 - 1.066117128
145 RY*(10)C10 s(99.81%)p0.00(0.11%)d0.00(0.08%) 0.000000193 - 23.138960777
146 RY*(11)C10 s(11.45%)p7.34(83.99%)d0.40(4.56%) 0.000003681 - 2.490021616
147 RY*(12)C10 s(2.83%)p33.48(94.88%)d0.81(2.29%) 0.000001878 - 2.986765403
148 RY*(13)C10 s(53.48%)p0.71(37.83%)d0.16(8.69%) 0.000002488 - 0.568982363
149 RY*(14)C10 s(0.29%)p16.00(4.62%)d99.99(95.09%) 0.000000390 - 3.527754350
150 RY*(15)C10 s(2.06%)p16.25(33.41%)d31.38(64.53%) 0.000004653 - 1.353170407
151 RY*(16)C10 s(1.87%)p3.01(5.63%)d49.41(92.50%) 0.000002236 - 3.261145651
152 RY*(17)C10 s(8.42%)p7.42(62.51%)d3.45(29.07%) 0.000002019 - 0.721062241
153 RY*(18)C10 s(0.43%)p10.37(4.43%)d99.99(95.14%) 0.000001576 - 3.410819586
154 RY*(19)C10 s(2.55%)p32.85(83.65%)d5.42(13.80%) 0.000003121 - 2.743498002
155 RY*(20)C10 s(0.06%)p48.29(3.11%)d99.99(96.83%) 0.000000150 - 3.532431140
156 RY*(21)C10 s(1.30%)p37.11(48.16%)d38.95(50.54%) 0.000009643 - 1.142743101
157 RY*(22)C10 s(0.22%)p52.35(11.59%)d99.99(88.19%) 0.000005634 - 3.321410127
158 RY*(1)H11 s(96.23%)p0.04(3.77%) 0.000620159 - 0.785473524
159 RY*(2)H11 s(78.39%)p0.28(21.61%) 0.000198800 - 2.133598184
160 RY*(3)H11 s(0.28%)p99.99(99.72%) 0.000113233 - 1.995911596
161 RY*(4)H11 s(21.39%)p3.67(78.61%) 0.000082534 - 2.212555432
162 RY*(5)H11 s(3.74%)p25.74(96.26%) 0.000022388 - 2.707532827
163 RY*(1)H12 s(96.22%)p0.04(3.78%) 0.000619742 - 0.785536653
164 RY*(2)H12 s(78.40%)p0.28(21.60%) 0.000198799 - 2.133558276
165 RY*(3)H12 s(0.27%)p99.99(99.73%) 0.000113318 - 1.995930122
166 RY*(4)H12 s(21.38%)p3.68(78.62%) 0.000082525 - 2.212555839
167 RY*(5)H12 s(3.74%)p25.73(96.26%) 0.000022390 - 2.707535864
168 RY*(1)H13 s(94.68%)p0.06(5.32%) 0.000567387 - 0.773471250
169 RY*(2)H13 s(80.53%)p0.24(19.47%) 0.000203511 - 2.142170154
170 RY*(3)H13 s(15.43%)p5.48(84.57%) 0.000107285 - 2.181550389
171 RY*(4)H13 s(4.17%)p23.00(95.83%) 0.000105216 - 2.042555407
172 RY*(5)H13 s(5.22%)p18.16(94.78%) 0.000016554 - 2.687646476
173 RY*(1)N14 s(33.49%)p1.98(66.30%)d0.01(0.21%) 0.010598049 - 1.191004484
174 RY*(2)N14 s(0.00%)p1.00(92.74%)d0.08(7.26%) 0.005377546 - 0.712587885
175 RY*(3)N14 s(0.00%)p1.00(92.74%)d0.08(7.26%) 0.005376970 - 0.712604366
176 RY*(4)N14 s(65.18%)p0.50(32.27%)d0.04(2.56%) 0.003346254 - 1.316546291
177 RY*(5)N14 s(52.54%)p0.20(10.28%)d0.71(37.18%) 0.000201945 - 1.507184773
178 RY*(6)N14 s(0.00%)p1.00(12.73%)d6.86(87.27%) 0.000208959 - 1.519385561
179 RY*(7)N14 s(0.00%)p1.00(12.73%)d6.85(87.27%) 0.000208991 - 1.519198153
180 RY*(8)N14 s(0.00%)p1.00(5.08%)d18.68(94.92%) 0.000119894 - 1.243884947
181 RY*(9)N14 s(0.00%)p1.00(5.06%)d18.77(94.94%) 0.000119863 - 1.244047149
182 RY*(10)N14 s(39.90%)p0.04(1.54%)d1.47(58.56%) 0.000035453 - 2.908753470
183 RY*(11)N14 s(5.94%)p15.44(91.65%)d0.41(2.42%) 0.000002151 - 1.358193183
184 RY*(12)N14 s(1.73%)p56.73(97.92%)d0.20(0.35%) 0.000003814 - 4.189901278
185 RY*(13)N14 s(0.00%)p1.00(98.85%)d0.01(1.15%) 0.000002232 - 3.648904711
186 RY*(14)N14 s(0.00%)p1.00(1.03%)d95.93(98.97%) 0.000000177 - 4.791295784
187 RY*(15)N14 s(99.87%)p0.00(0.07%)d0.00(0.06%) 0.000001463 - 34.106082460
188 RY*(16)N14 s(0.00%)p1.00(4.36%)d21.92(95.64%) 0.000001005 - 4.841815397
189 RY*(17)N14 s(0.00%)p1.00(87.21%)d0.15(12.79%) 0.000000660 - 1.245708543
190 RY*(18)N14 s(0.00%)p1.00(2.71%)d35.95(97.29%) 0.000000935 - 4.800388045
191 RY*(19)N14 s(0.00%)p1.00(98.98%)d0.01(1.02%) 0.000002110 - 3.654099549
192 RY*(20)N14 s(0.00%)p1.00(0.67%)d99.99(99.33%) 0.000000244 - 4.805973035
193 RY*(21)N14 s(0.00%)p1.00(85.31%)d0.17(14.69%) 0.000000529 - 1.224138691
194 RY*(22)N14 s(1.39%)p0.11(0.15%)d70.59(98.45%) 0.000000845 - 5.446525816
195 RY*(1)C15 s(83.52%)p0.19(16.06%)d0.01(0.42%) 0.003452302 - 1.448131264
196 RY*(2)C15 s(0.00%)p1.00(85.23%)d0.17(14.77%) 0.000310944 - 0.861636335
197 RY*(3)C15 s(0.00%)p1.00(85.23%)d0.17(14.77%) 0.000310982 - 0.861670102
198 RY*(4)C15 s(13.77%)p6.06(83.50%)d0.20(2.72%) 0.000235394 - 0.810867803
199 RY*(5)C15 s(80.35%)p0.22(17.39%)d0.03(2.26%) 0.000025386 - 0.544586458
200 RY*(6)C15 s(0.00%)p1.00(98.30%)d0.02(1.70%) 0.000011147 - 1.361322293
201 RY*(7)C15 s(0.00%)p1.00(92.04%)d0.09(7.96%) 0.000020707 - 1.954050726
202 RY*(8)C15 s(0.00%)p1.00(99.76%)d0.00(0.24%) 0.000011039 - 1.323081869
203 RY*(9)C15 s(0.00%)p1.00(91.26%)d0.10(8.74%) 0.000020703 - 1.952396153
204 RY*(10)C15 s(99.92%)p0.00(0.08%)d0.00(0.00%) 0.000000750 - 22.557497915
205 RY*(11)C15 s(1.83%)p53.50(98.16%)d0.00(0.01%) 0.000004956 - 1.649865109
206 RY*(12)C15 s(17.73%)p4.64(82.27%)d0.00(0.00%) 0.000007614 - 1.192251392
207 RY*(13)C15 s(0.00%)p1.00(0.15%)d99.99(99.85%) 0.000000068 - 2.571519035
208 RY*(14)C15 s(0.00%)p1.00(3.39%)d28.48(96.61%) 0.000000823 - 1.525640935
209 RY*(15)C15 s(0.00%)p1.00(19.25%)d4.20(80.75%) 0.000003388 - 2.304028664
210 RY*(16)C15 s(0.00%)p1.00(2.67%)d36.47(97.33%) 0.000003353 - 2.313796255
211 RY*(17)C15 s(0.00%)p1.00(19.60%)d4.10(80.40%) 0.000003280 - 2.295833843
212 RY*(18)C15 s(0.00%)p1.00(2.62%)d37.18(97.38%) 0.000003359 - 2.313302500
213 RY*(19)C15 s(0.00%)p1.00(0.13%)d99.99(99.87%) 0.000000069 - 2.565871230
214 RY*(20)C15 s(0.00%)p1.00(0.86%)d99.99(99.14%) 0.000001053 - 1.576516983
215 RY*(21)C15 s(1.94%)p1.70(3.30%)d48.90(94.76%) 0.000007289 - 3.508793549
216 RY*(22)C15 s(0.23%)p0.43(0.10%)d99.99(99.67%) 0.000001478 - 2.465915015

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.967373202 - -0.621867232
2 BD(1)C1-C6 3, 4 1.967378679 - -0.621893373
3 BD(1)C1-C10 5, 6 1.967378679 - -0.621893373
4 BD(1)C1-N14 7, 8 1.984105535 - -0.812821102
5 BD(1)C2-H3 9, 10 1.987870261 - -0.506213766
6 BD(1)C2-H4 11, 12 1.987870261 - -0.506213766
7 BD(1)C2-H5 13, 14 1.981340021 - -0.505002103
8 BD(1)C6-H7 15, 16 1.987871743 - -0.506271716
9 BD(1)C6-H8 17, 18 1.981342354 - -0.505056300
10 BD(1)C6-H9 19, 20 1.987871327 - -0.506258895
11 BD(1)C10-H11 21, 22 1.987871743 - -0.506271716
12 BD(1)C10-H12 23, 24 1.987871327 - -0.506258895
13 BD(1)C10-H13 25, 26 1.981342354 - -0.505056300
14 BD(1)N14-C15 27, 28 1.994965305 - -1.041679418
15 BD(2)N14-C15 29, 30 1.985293095 - -0.372525469
16 BD(3)N14-C15 31, 32 1.985292614 - -0.372524055
17 CR(1)C1 33 1.999149494 - -10.121421237
18 CR(1)C2 34 1.999264482 - -10.026120208
19 CR(1)C6 35 1.999264516 - -10.026165246
20 CR(1)C10 36 1.999264516 - -10.026165246
21 CR(1)N14 37 1.999148733 - -14.171000222
22 CR(1)C15 38 1.999517647 - -10.021536192
23 LP(1)C15 39 1.970447865 - -0.423405517
24 RY*(1)C1 40 0.002931005 - 1.032858425
25 RY*(2)C1 41 0.002929060 - 1.032887616
26 RY*(3)C1 42 0.001965959 - 1.112417372
27 RY*(4)C1 43 0.001495290 - 1.177892260
28 RY*(5)C1 44 0.001142204 - 1.111664316
29 RY*(6)C1 45 0.001141519 - 1.111864050
30 RY*(7)C1 46 0.000693326 - 1.172746376
31 RY*(8)C1 47 0.000620463 - 3.343634767
32 RY*(9)C1 48 0.000620403 - 3.343740657
33 RY*(10)C1 49 0.000484511 - 1.573937274
34 RY*(11)C1 50 0.000130414 - 1.384179754
35 RY*(12)C1 51 0.000130462 - 1.384309718
36 RY*(13)C1 52 0.000063363 - 2.319240937
37 RY*(14)C1 53 0.000050082 - 2.479302160
38 RY*(15)C1 54 0.000050061 - 2.479154851
39 RY*(16)C1 55 0.000000000 - 2.243881758
40 RY*(17)C1 56 0.000003328 - 2.425511704
41 RY*(18)C1 57 0.000000000 - 1.944061744
42 RY*(19)C1 58 0.000000000 - 2.076745531
43 RY*(20)C1 59 0.000000000 - 2.376678976
44 RY*(21)C1 60 0.000000684 - 22.150498771
45 RY*(22)C1 61 0.000007099 - 2.566683227
46 RY*(1)C2 62 0.003164187 - 0.727784273
47 RY*(2)C2 63 0.001702576 - 0.751205577
48 RY*(3)C2 64 0.000624204 - 0.840379899
49 RY*(4)C2 65 0.000226828 - 0.817596356
50 RY*(5)C2 66 0.000220569 - 1.251411046
51 RY*(6)C2 67 0.000171311 - 1.148802595
52 RY*(7)C2 68 0.000128176 - 1.730685744
53 RY*(8)C2 69 0.000071731 - 0.913518958
54 RY*(9)C2 70 0.000077629 - 1.117470625
55 RY*(10)C2 71 0.000001864 - 0.764244378
56 RY*(11)C2 72 0.000007519 - 1.216484020
57 RY*(12)C2 73 0.000001358 - 2.386540240
58 RY*(13)C2 74 0.000001838 - 3.121086735
59 RY*(14)C2 75 0.000000065 - 3.530592674
60 RY*(15)C2 76 0.000000190 - 23.138304133
61 RY*(16)C2 77 0.000001763 - 3.380830634
62 RY*(17)C2 78 0.000005459 - 1.371107270
63 RY*(18)C2 79 0.000001832 - 3.247391412
64 RY*(19)C2 80 0.000003316 - 0.999120469
65 RY*(20)C2 81 0.000002469 - 3.444264115
66 RY*(21)C2 82 0.000004298 - 2.299009795
67 RY*(22)C2 83 0.000005684 - 3.299391900
68 RY*(1)H3 84 0.000619842 - 0.785472023
69 RY*(2)H3 85 0.000198804 - 2.133668059
70 RY*(3)H3 86 0.000113239 - 1.995980115
71 RY*(4)H3 87 0.000082499 - 2.212609264
72 RY*(5)H3 88 0.000022385 - 2.707604322
73 RY*(1)H4 89 0.000619842 - 0.785472023
74 RY*(2)H4 90 0.000198804 - 2.133668059
75 RY*(3)H4 91 0.000113239 - 1.995980115
76 RY*(4)H4 92 0.000082499 - 2.212609264
77 RY*(5)H4 93 0.000022385 - 2.707604323
78 RY*(1)H5 94 0.000567223 - 0.773332904
79 RY*(2)H5 95 0.000203519 - 2.142388140
80 RY*(3)H5 96 0.000104421 - 1.991232550
81 RY*(4)H5 97 0.000108027 - 2.232905440
82 RY*(5)H5 98 0.000016555 - 2.687784847
83 RY*(1)C6 99 0.003163436 - 0.727787232
84 RY*(2)C6 100 0.001701929 - 0.751216306
85 RY*(3)C6 101 0.000623297 - 0.840215499
86 RY*(4)C6 102 0.000226353 - 0.849840347
87 RY*(5)C6 103 0.000221043 - 1.218880557
88 RY*(6)C6 104 0.000171452 - 1.147848118
89 RY*(7)C6 105 0.000128197 - 1.730798425
90 RY*(8)C6 106 0.000073280 - 0.964993054
91 RY*(9)C6 107 0.000076161 - 1.066117128
92 RY*(10)C6 108 0.000000193 - 23.138960803
93 RY*(11)C6 109 0.000003681 - 2.490021630
94 RY*(12)C6 110 0.000001878 - 2.986765406
95 RY*(13)C6 111 0.000002488 - 0.568982359
96 RY*(14)C6 112 0.000000390 - 3.527754352
97 RY*(15)C6 113 0.000004653 - 1.353170415
98 RY*(16)C6 114 0.000002236 - 3.261145648
99 RY*(17)C6 115 0.000002019 - 0.721062224
100 RY*(18)C6 116 0.000001576 - 3.410819579
101 RY*(19)C6 117 0.000003121 - 2.743498003
102 RY*(20)C6 118 0.000000150 - 3.532431140
103 RY*(21)C6 119 0.000009643 - 1.142743097
104 RY*(22)C6 120 0.000005634 - 3.321410128
105 RY*(1)H7 121 0.000620159 - 0.785473524
106 RY*(2)H7 122 0.000198800 - 2.133598184
107 RY*(3)H7 123 0.000113233 - 1.995911596
108 RY*(4)H7 124 0.000082534 - 2.212555432
109 RY*(5)H7 125 0.000022388 - 2.707532827
110 RY*(1)H8 126 0.000567387 - 0.773471250
111 RY*(2)H8 127 0.000203511 - 2.142170154
112 RY*(3)H8 128 0.000107285 - 2.181550389
113 RY*(4)H8 129 0.000105216 - 2.042555407
114 RY*(5)H8 130 0.000016554 - 2.687646476
115 RY*(1)H9 131 0.000619742 - 0.785536653
116 RY*(2)H9 132 0.000198799 - 2.133558276
117 RY*(3)H9 133 0.000113318 - 1.995930122
118 RY*(4)H9 134 0.000082525 - 2.212555839
119 RY*(5)H9 135 0.000022390 - 2.707535864
120 RY*(1)C10 136 0.003163436 - 0.727787232
121 RY*(2)C10 137 0.001701929 - 0.751216306
122 RY*(3)C10 138 0.000623297 - 0.840215499
123 RY*(4)C10 139 0.000226353 - 0.849840352
124 RY*(5)C10 140 0.000221043 - 1.218880555
125 RY*(6)C10 141 0.000171452 - 1.147848116
126 RY*(7)C10 142 0.000128197 - 1.730798442
127 RY*(8)C10 143 0.000073280 - 0.964993056
128 RY*(9)C10 144 0.000076161 - 1.066117128
129 RY*(10)C10 145 0.000000193 - 23.138960777
130 RY*(11)C10 146 0.000003681 - 2.490021616
131 RY*(12)C10 147 0.000001878 - 2.986765403
132 RY*(13)C10 148 0.000002488 - 0.568982363
133 RY*(14)C10 149 0.000000390 - 3.527754350
134 RY*(15)C10 150 0.000004653 - 1.353170407
135 RY*(16)C10 151 0.000002236 - 3.261145651
136 RY*(17)C10 152 0.000002019 - 0.721062241
137 RY*(18)C10 153 0.000001576 - 3.410819586
138 RY*(19)C10 154 0.000003121 - 2.743498002
139 RY*(20)C10 155 0.000000150 - 3.532431140
140 RY*(21)C10 156 0.000009643 - 1.142743101
141 RY*(22)C10 157 0.000005634 - 3.321410127
142 RY*(1)H11 158 0.000620159 - 0.785473524
143 RY*(2)H11 159 0.000198800 - 2.133598184
144 RY*(3)H11 160 0.000113233 - 1.995911596
145 RY*(4)H11 161 0.000082534 - 2.212555432
146 RY*(5)H11 162 0.000022388 - 2.707532827
147 RY*(1)H12 163 0.000619742 - 0.785536653
148 RY*(2)H12 164 0.000198799 - 2.133558276
149 RY*(3)H12 165 0.000113318 - 1.995930122
150 RY*(4)H12 166 0.000082525 - 2.212555839
151 RY*(5)H12 167 0.000022390 - 2.707535864
152 RY*(1)H13 168 0.000567387 - 0.773471250
153 RY*(2)H13 169 0.000203511 - 2.142170154
154 RY*(3)H13 170 0.000107285 - 2.181550389
155 RY*(4)H13 171 0.000105216 - 2.042555407
156 RY*(5)H13 172 0.000016554 - 2.687646476
157 RY*(1)N14 173 0.010598049 - 1.191004484
158 RY*(2)N14 174 0.005377546 - 0.712587885
159 RY*(3)N14 175 0.005376970 - 0.712604366
160 RY*(4)N14 176 0.003346254 - 1.316546291
161 RY*(5)N14 177 0.000201945 - 1.507184773
162 RY*(6)N14 178 0.000208959 - 1.519385561
163 RY*(7)N14 179 0.000208991 - 1.519198153
164 RY*(8)N14 180 0.000119894 - 1.243884947
165 RY*(9)N14 181 0.000119863 - 1.244047149
166 RY*(10)N14 182 0.000035453 - 2.908753470
167 RY*(11)N14 183 0.000002151 - 1.358193183
168 RY*(12)N14 184 0.000003814 - 4.189901278
169 RY*(13)N14 185 0.000002232 - 3.648904711
170 RY*(14)N14 186 0.000000177 - 4.791295784
171 RY*(15)N14 187 0.000001463 - 34.106082460
172 RY*(16)N14 188 0.000001005 - 4.841815397
173 RY*(17)N14 189 0.000000660 - 1.245708543
174 RY*(18)N14 190 0.000000935 - 4.800388045
175 RY*(19)N14 191 0.000002110 - 3.654099549
176 RY*(20)N14 192 0.000000244 - 4.805973035
177 RY*(21)N14 193 0.000000529 - 1.224138691
178 RY*(22)N14 194 0.000000845 - 5.446525816
179 RY*(1)C15 195 0.003452302 - 1.448131264
180 RY*(2)C15 196 0.000310944 - 0.861636335
181 RY*(3)C15 197 0.000310982 - 0.861670102
182 RY*(4)C15 198 0.000235394 - 0.810867803
183 RY*(5)C15 199 0.000025386 - 0.544586458
184 RY*(6)C15 200 0.000011147 - 1.361322293
185 RY*(7)C15 201 0.000020707 - 1.954050726
186 RY*(8)C15 202 0.000011039 - 1.323081869
187 RY*(9)C15 203 0.000020703 - 1.952396153
188 RY*(10)C15 204 0.000000750 - 22.557497915
189 RY*(11)C15 205 0.000004956 - 1.649865109
190 RY*(12)C15 206 0.000007614 - 1.192251392
191 RY*(13)C15 207 0.000000068 - 2.571519035
192 RY*(14)C15 208 0.000000823 - 1.525640935
193 RY*(15)C15 209 0.000003388 - 2.304028664
194 RY*(16)C15 210 0.000003353 - 2.313796255
195 RY*(17)C15 211 0.000003280 - 2.295833843
196 RY*(18)C15 212 0.000003359 - 2.313302500
197 RY*(19)C15 213 0.000000069 - 2.565871230
198 RY*(20)C15 214 0.000001053 - 1.576516983
199 RY*(21)C15 215 0.000007289 - 3.508793549
200 RY*(22)C15 216 0.000001478 - 2.465915015
201 BD*(1)C1-C2 0.023833512 - 0.352959590
202 BD*(1)C1-C6 0.023833432 - 0.352936586
203 BD*(1)C1-C10 0.023833432 - 0.352936586
204 BD*(1)C1-N14 0.066809732 - 0.322556721
205 BD*(1)C2-H3 0.005575216 - 0.402276253
206 BD*(1)C2-H4 0.005575216 - 0.402276253
207 BD*(1)C2-H5 0.004850969 - 0.400040228
208 BD*(1)C6-H7 0.005577402 - 0.402213942
209 BD*(1)C6-H8 0.004852637 - 0.399981171
210 BD*(1)C6-H9 0.005577272 - 0.402235549
211 BD*(1)C10-H11 0.005577402 - 0.402213942
212 BD*(1)C10-H12 0.005577272 - 0.402235549
213 BD*(1)C10-H13 0.004852637 - 0.399981171
214 BD*(1)N14-C15 0.010006343 - 0.857651810
215 BD*(2)N14-C15 0.020788922 - 0.090484537
216 BD*(3)N14-C15 0.020785981 - 0.090485609

Quote

THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE.