WebMO Job Summary

126960: C4H5N pyrrole, 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 C4H5N
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -210.234831825 Hartree
Dipole Moment 1.8614 Debye
Server class (127757)
CPU time 18.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.1768466 0.30610665329
b 9.0520478 0.30194381341
c 4.5570100 0.15200549175

Partial Charges

Atom Symbol Charge
1 N -0.198877  
2 C -0.088923  
3 C -0.098410  
4 C -0.098410  
5 C -0.088923  
6 H 0.094586  
7 H 0.076826  
8 H 0.076826  
9 H 0.094586  
10 H 0.230718  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -14.35944
2 B2 2 - -10.18951
3 A1 2 - -10.18948
4 A1 2 - -10.15318
5 B2 2 - -10.15272
6 A1 2 - -0.97981
7 A1 2 - -0.77576
8 B2 2 - -0.72361
9 A1 2 - -0.59327
10 B2 2 - -0.56836
11 A1 2 - -0.54778
12 A1 2 - -0.43434
13 B2 2 - -0.42719
14 B1 2 - -0.40982
15 B2 2 - -0.39318
16 A1 2 - -0.37928
17 B1 2 - -0.24885
18 A2 2 - -0.21809
19 A1 0 - -0.00318
20 B1 0 - 0.02157
21 B2 0 - 0.02649
22 A1 0 - 0.02984
23 B2 0 - 0.04776
24 A1 0 - 0.05022
25 A2 0 - 0.05963
26 B1 0 - 0.06343
27 A1 0 - 0.07223
28 A2 0 - 0.09456
29 B2 0 - 0.10041
30 B1 0 - 0.10338
31 A1 0 - 0.10993
32 B2 0 - 0.14568
33 A1 0 - 0.14675
34 B2 0 - 0.15859
35 A2 0 - 0.16056
36 A1 0 - 0.16123
37 A1 0 - 0.19256
38 B1 0 - 0.19268
39 B2 0 - 0.20062
40 A1 0 - 0.20829
41 B2 0 - 0.21915
42 B2 0 - 0.22979
43 A1 0 - 0.23797
44 B2 0 - 0.2449
45 A1 0 - 0.26287
46 B2 0 - 0.26976
47 A1 0 - 0.28828
48 A1 0 - 0.36777
49 B2 0 - 0.4161
50 B2 0 - 0.4305
51 A1 0 - 0.43114
52 A1 0 - 0.49795
53 B1 0 - 0.50117
54 B2 0 - 0.51224
55 A2 0 - 0.5498
56 A1 0 - 0.55225
57 B1 0 - 0.5648
58 A1 0 - 0.57401
59 B2 0 - 0.57701
60 B1 0 - 0.58281
61 A2 0 - 0.63156
62 A1 0 - 0.65217
63 B2 0 - 0.66591
64 A1 0 - 0.70627
65 B1 0 - 0.71649
66 B2 0 - 0.71738
67 A2 0 - 0.745
68 A1 0 - 0.74992
69 B2 0 - 0.75268
70 B2 0 - 0.78434
71 A1 0 - 0.79916
72 B1 0 - 0.82498
73 B2 0 - 0.83519
74 A1 0 - 0.83752
75 A2 0 - 0.86635
76 B1 0 - 0.90748
77 B2 0 - 0.91015
78 A1 0 - 0.98231
79 A1 0 - 1.00894
80 B2 0 - 1.03957
81 A1 0 - 1.11099
82 B1 0 - 1.12371
83 A2 0 - 1.18741
84 A1 0 - 1.20814
85 A2 0 - 1.24192
86 B2 0 - 1.27754
87 A1 0 - 1.2855
88 B2 0 - 1.29579
89 A1 0 - 1.35711
90 B1 0 - 1.37324
91 A1 0 - 1.39063
92 B2 0 - 1.42379
93 A1 0 - 1.44381
94 B2 0 - 1.44863
95 B2 0 - 1.49681
96 B2 0 - 1.54998
97 A2 0 - 1.58486
98 B1 0 - 1.64108
99 A1 0 - 1.65217
100 A1 0 - 1.76035
101 B2 0 - 1.77797
102 A2 0 - 1.86293
103 B1 0 - 1.86543
104 B1 0 - 2.09544
105 B2 0 - 2.13355
106 A2 0 - 2.15259
107 A1 0 - 2.18841
108 A1 0 - 2.28925
109 A1 0 - 2.44624
110 B2 0 - 2.45226
111 B2 0 - 2.53771
112 B2 0 - 2.58596
113 A1 0 - 2.62639
114 A1 0 - 2.67536
115 B1 0 - 2.715
116 B2 0 - 2.71508
117 A1 0 - 2.74012
118 A2 0 - 2.80637
119 A1 0 - 2.81629
120 B2 0 - 2.83309
121 B1 0 - 2.85611
122 A2 0 - 2.98496
123 A1 0 - 3.04496
124 A1 0 - 3.06584
125 B1 0 - 3.13582
126 B2 0 - 3.15616
127 A1 0 - 3.16717
128 B2 0 - 3.20455
129 B1 0 - 3.22923
130 A2 0 - 3.2458
131 A2 0 - 3.38467
132 B1 0 - 3.40362
133 A1 0 - 3.43532
134 B2 0 - 3.44996
135 B2 0 - 3.54381
136 A1 0 - 3.55925
137 A2 0 - 3.58918
138 B1 0 - 3.59519
139 A1 0 - 3.60343
140 B2 0 - 3.63195
141 A2 0 - 3.64944
142 B2 0 - 3.68335
143 A1 0 - 3.69615
144 A1 0 - 3.70589
145 B2 0 - 3.73877
146 B1 0 - 3.88971
147 A1 0 - 3.90847
148 B2 0 - 3.92636
149 B2 0 - 4.01336
150 A1 0 - 4.02214
151 B2 0 - 4.48826
152 A1 0 - 4.59792
153 B2 0 - 4.8443
154 A2 0 - 4.96149
155 A1 0 - 4.97903
156 B1 0 - 4.99784
157 B2 0 - 5.29179
158 A1 0 - 5.37691
159 B2 0 - 5.5162
160 A1 0 - 5.59161
161 A1 0 - 23.73876
162 B2 0 - 23.99806
163 A1 0 - 24.11423
164 B2 0 - 24.12292
165 A1 0 - 35.59582
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 N -0.53408  
2 C -0.05619  
3 C -0.29468  
4 C -0.29468  
5 C -0.05619  
6 H 0.20317  
7 H 0.21347  
8 H 0.21347  
9 H 0.20317  
10 H 0.40252  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 N1 Cor(1S) 1.999375022 - -14.183620135
2 N1 Val(2S) 1.237556166 - -0.535664817
3 N1 Ryd(3S) 0.000618929 - 0.914929363
4 N1 Ryd(4S) 0.000210053 - 1.741248645
5 N1 Ryd(5S) 0.000000546 - 34.821890465
6 N1 Val(2p) 1.592542023 - -0.258367633
7 N1 Ryd(3p) 0.003747277 - 0.403858764
8 N1 Ryd(4p) 0.000365733 - 0.643267390
9 N1 Ryd(5p) 0.000002968 - 3.797861769
10 N1 Val(2p) 1.300248660 - -0.247492107
11 N1 Ryd(3p) 0.002532252 - 0.756136807
12 N1 Ryd(4p) 0.000413444 - 0.859960256
13 N1 Ryd(5p) 0.000055658 - 4.512494528
14 N1 Val(2p) 1.384955745 - -0.254969427
15 N1 Ryd(4p) 0.003432383 - 0.940989975
16 N1 Ryd(3p) 0.000541361 - 0.635700642
17 N1 Ryd(5p) 0.000026162 - 4.578065432
18 N1 Ryd(3d) 0.000523187 - 1.442139808
19 N1 Ryd(4d) 0.000105013 - 4.802891034
20 N1 Ryd(3d) 0.000689978 - 1.355498117
21 N1 Ryd(4d) 0.000026795 - 4.734512587
22 N1 Ryd(3d) 0.001744627 - 2.001393870
23 N1 Ryd(4d) 0.000086749 - 5.117903062
24 N1 Ryd(3d) 0.002049141 - 1.662903865
25 N1 Ryd(4d) 0.000113732 - 4.939636715
26 N1 Ryd(3d) 0.001797376 - 1.799314833
27 N1 Ryd(4d) 0.000321137 - 5.103568401
28 C2 Cor(1S) 1.999210722 - -10.053510143
29 C2 Val(2S) 0.922624075 - -0.162101688
30 C2 Ryd(3S) 0.001813564 - 0.896081770
31 C2 Ryd(4S) 0.000182967 - 1.476390282
32 C2 Ryd(5S) 0.000003915 - 21.452279625
33 C2 Val(2p) 1.091661593 - -0.114120382
34 C2 Ryd(4p) 0.005022739 - 0.490501879
35 C2 Ryd(3p) 0.000579011 - 0.370082293
36 C2 Ryd(5p) 0.000050174 - 2.640138572
37 C2 Val(2p) 1.016699936 - -0.033615271
38 C2 Ryd(4p) 0.004689744 - 1.055571718
39 C2 Ryd(3p) 0.000378798 - 0.550591131
40 C2 Ryd(5p) 0.000087228 - 2.975719009
41 C2 Val(2p) 1.000331310 - -0.053380167
42 C2 Ryd(4p) 0.006210143 - 0.787031935
43 C2 Ryd(3p) 0.000893041 - 0.488908889
44 C2 Ryd(5p) 0.000235369 - 3.068422341
45 C2 Ryd(3d) 0.000396268 - 1.744656870
46 C2 Ryd(4d) 0.000222883 - 2.561993568
47 C2 Ryd(3d) 0.000534595 - 1.773107436
48 C2 Ryd(4d) 0.000118246 - 2.618514009
49 C2 Ryd(3d) 0.001207330 - 2.233645429
50 C2 Ryd(4d) 0.000416065 - 3.304897664
51 C2 Ryd(3d) 0.001090502 - 2.064235401
52 C2 Ryd(4d) 0.000237617 - 3.028215215
53 C2 Ryd(3d) 0.000834002 - 2.286465202
54 C2 Ryd(4d) 0.000460462 - 3.122882776
55 C3 Cor(1S) 1.999159830 - -10.010140180
56 C3 Val(2S) 0.958491680 - -0.155694026
57 C3 Ryd(3S) 0.001470179 - 0.876031573
58 C3 Ryd(4S) 0.000079439 - 1.396112560
59 C3 Ryd(5S) 0.000004099 - 21.841852246
60 C3 Val(2p) 1.097520227 - -0.096485369
61 C3 Ryd(4p) 0.002560280 - 0.487859113
62 C3 Ryd(3p) 0.000470055 - 0.397244761
63 C3 Ryd(5p) 0.000023313 - 2.696736988
64 C3 Val(2p) 1.087875634 - -0.040970862
65 C3 Ryd(4p) 0.004476827 - 0.838834365
66 C3 Ryd(3p) 0.000374723 - 0.604149649
67 C3 Ryd(5p) 0.000112751 - 3.208277404
68 C3 Val(2p) 1.131117572 - -0.043726286
69 C3 Ryd(4p) 0.004821627 - 1.020822625
70 C3 Ryd(3p) 0.000412010 - 0.557041061
71 C3 Ryd(5p) 0.000112961 - 3.217619969
72 C3 Ryd(3d) 0.000284210 - 1.303754934
73 C3 Ryd(4d) 0.000116791 - 3.091568344
74 C3 Ryd(3d) 0.000489525 - 1.287246098
75 C3 Ryd(4d) 0.000120389 - 3.080380392
76 C3 Ryd(3d) 0.000598376 - 1.818762408
77 C3 Ryd(4d) 0.000721135 - 3.635372132
78 C3 Ryd(3d) 0.001627204 - 1.744970455
79 C3 Ryd(4d) 0.000110437 - 3.362923748
80 C3 Ryd(3d) 0.001251687 - 1.948086011
81 C3 Ryd(4d) 0.000274787 - 3.545344738
82 C4 Cor(1S) 1.999159830 - -10.010140180
83 C4 Val(2S) 0.958491680 - -0.155694026
84 C4 Ryd(3S) 0.001470179 - 0.876031573
85 C4 Ryd(4S) 0.000079439 - 1.396112551
86 C4 Ryd(5S) 0.000004099 - 21.841852256
87 C4 Val(2p) 1.097520227 - -0.096485369
88 C4 Ryd(4p) 0.002560280 - 0.487859113
89 C4 Ryd(3p) 0.000470055 - 0.397244761
90 C4 Ryd(5p) 0.000023313 - 2.696736988
91 C4 Val(2p) 1.087875634 - -0.040970862
92 C4 Ryd(4p) 0.004476827 - 0.838834365
93 C4 Ryd(3p) 0.000374723 - 0.604149650
94 C4 Ryd(5p) 0.000112751 - 3.208277404
95 C4 Val(2p) 1.131117572 - -0.043726286
96 C4 Ryd(4p) 0.004821627 - 1.020822625
97 C4 Ryd(3p) 0.000412010 - 0.557041061
98 C4 Ryd(5p) 0.000112961 - 3.217619969
99 C4 Ryd(3d) 0.000284210 - 1.303754934
100 C4 Ryd(4d) 0.000116791 - 3.091568344
101 C4 Ryd(3d) 0.000489525 - 1.287246098
102 C4 Ryd(4d) 0.000120389 - 3.080380392
103 C4 Ryd(3d) 0.000598376 - 1.818762408
104 C4 Ryd(4d) 0.000721135 - 3.635372132
105 C4 Ryd(3d) 0.001627204 - 1.744970455
106 C4 Ryd(4d) 0.000110437 - 3.362923748
107 C4 Ryd(3d) 0.001251687 - 1.948086011
108 C4 Ryd(4d) 0.000274787 - 3.545344738
109 C5 Cor(1S) 1.999210722 - -10.053510143
110 C5 Val(2S) 0.922624075 - -0.162101688
111 C5 Ryd(3S) 0.001813564 - 0.896081770
112 C5 Ryd(4S) 0.000182967 - 1.476390305
113 C5 Ryd(5S) 0.000003915 - 21.452279601
114 C5 Val(2p) 1.091661593 - -0.114120382
115 C5 Ryd(4p) 0.005022739 - 0.490501879
116 C5 Ryd(3p) 0.000579011 - 0.370082293
117 C5 Ryd(5p) 0.000050174 - 2.640138572
118 C5 Val(2p) 1.016699936 - -0.033615271
119 C5 Ryd(4p) 0.004689744 - 1.055571718
120 C5 Ryd(3p) 0.000378798 - 0.550591130
121 C5 Ryd(5p) 0.000087228 - 2.975719009
122 C5 Val(2p) 1.000331310 - -0.053380167
123 C5 Ryd(4p) 0.006210143 - 0.787031935
124 C5 Ryd(3p) 0.000893041 - 0.488908889
125 C5 Ryd(5p) 0.000235369 - 3.068422341
126 C5 Ryd(3d) 0.000396268 - 1.744656870
127 C5 Ryd(4d) 0.000222883 - 2.561993568
128 C5 Ryd(3d) 0.000534595 - 1.773107436
129 C5 Ryd(4d) 0.000118246 - 2.618514009
130 C5 Ryd(3d) 0.001207330 - 2.233645429
131 C5 Ryd(4d) 0.000416065 - 3.304897664
132 C5 Ryd(3d) 0.001090502 - 2.064235401
133 C5 Ryd(4d) 0.000237617 - 3.028215215
134 C5 Ryd(3d) 0.000834002 - 2.286465202
135 C5 Ryd(4d) 0.000460462 - 3.122882776
136 H6 Val(1S) 0.795546056 - 0.035711340
137 H6 Ryd(2S) 0.000352112 - 0.905855736
138 H6 Ryd(3S) 0.000199865 - 1.943223313
139 H6 Ryd(2p) 0.000222461 - 1.933908505
140 H6 Ryd(2p) 0.000395374 - 2.824843403
141 H6 Ryd(2p) 0.000109799 - 2.496844949
142 H7 Val(1S) 0.785265350 - 0.066306848
143 H7 Ryd(2S) 0.000306211 - 0.901803185
144 H7 Ryd(3S) 0.000201185 - 2.022530748
145 H7 Ryd(2p) 0.000259948 - 1.954508105
146 H7 Ryd(2p) 0.000200142 - 2.620609776
147 H7 Ryd(2p) 0.000292169 - 2.750483759
148 H8 Val(1S) 0.785265350 - 0.066306848
149 H8 Ryd(2S) 0.000306211 - 0.901803185
150 H8 Ryd(3S) 0.000201185 - 2.022530748
151 H8 Ryd(2p) 0.000259948 - 1.954508105
152 H8 Ryd(2p) 0.000200142 - 2.620609776
153 H8 Ryd(2p) 0.000292169 - 2.750483759
154 H9 Val(1S) 0.795546056 - 0.035711340
155 H9 Ryd(2S) 0.000352112 - 0.905855735
156 H9 Ryd(3S) 0.000199865 - 1.943223313
157 H9 Ryd(2p) 0.000222461 - 1.933908505
158 H9 Ryd(2p) 0.000395374 - 2.824843403
159 H9 Ryd(2p) 0.000109799 - 2.496844949
160 H10 Val(1S) 0.595540671 - 0.079735207
161 H10 Ryd(3S) 0.000416484 - 2.304676341
162 H10 Ryd(2S) 0.000376624 - 0.838223826
163 H10 Ryd(2p) 0.000691611 - 1.917683506
164 H10 Ryd(2p) 0.000127617 - 2.539410991
165 H10 Ryd(2p) 0.000323440 - 2.893718888

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)N1(C2) 1s(35.76%)p1.79(64.09%)d0.00(0.15%) 1.260583368 - -0.331542858
2 BD(1)C2(N1) 2s(27.23%)p2.67(72.62%)d0.01(0.15%) 0.742993169 - -0.008126617
3 BD(1)N1(C5) 1s(35.76%)p1.79(64.09%)d0.00(0.15%) 1.260583368 - -0.331542858
4 BD(1)C5(N1) 5s(27.23%)p2.67(72.62%)d0.01(0.15%) 0.742993169 - -0.008126617
5 BD(1)N1(H10) 1s(28.23%)p2.54(71.69%)d0.00(0.08%) 1.410507691 - -0.365404986
6 BD(1)H10(N1) 10s(99.96%)p0.00(0.04%) 0.595806205 - 0.085192519
7 BD(1)C2(C3) 2s(39.09%)p1.55(60.78%)d0.00(0.13%) 1.004652768 - -0.055888525
8 BD(1)C3(C2) 3s(34.07%)p1.93(65.77%)d0.00(0.16%) 0.985327074 - -0.041768169
9 BD(2)C2(C3) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.094604355 - -0.117366551
10 BD(2)C3(C2) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.099797362 - -0.098753336
11 BD(1)C2(H9) 2s(33.61%)p1.97(66.34%)d0.00(0.05%) 1.202118577 - -0.152512887
12 BD(1)H9(C2) 9s(99.95%)p0.00(0.05%) 0.795966098 - 0.038173517
13 BD(1)C3(C4) 3s(33.80%)p1.95(66.05%)d0.00(0.15%) 0.992136051 - -0.050869311
14 BD(1)C4(C3) 4s(33.80%)p1.95(66.05%)d0.00(0.15%) 0.992136051 - -0.050869311
15 BD(1)C3(H8) 3s(31.94%)p2.13(68.02%)d0.00(0.03%) 1.208899076 - -0.127600343
16 BD(1)H8(C3) 8s(99.95%)p0.00(0.05%) 0.785680138 - 0.068901149
17 BD(1)C4(C5) 4s(34.07%)p1.93(65.77%)d0.00(0.16%) 0.985327074 - -0.041768169
18 BD(1)C5(C4) 5s(39.09%)p1.55(60.78%)d0.00(0.13%) 1.004652768 - -0.055888525
19 BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.099797362 - -0.098753336
20 BD(2)C5(C4) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.094604355 - -0.117366551
21 BD(1)C4(H7) 4s(31.94%)p2.13(68.02%)d0.00(0.03%) 1.208899076 - -0.127600343
22 BD(1)H7(C4) 7s(99.95%)p0.00(0.05%) 0.785680138 - 0.068901149
23 BD(1)C5(H6) 5s(33.61%)p1.97(66.34%)d0.00(0.05%) 1.202118577 - -0.152512887
24 BD(1)H6(C5) 6s(99.95%)p0.00(0.05%) 0.795966098 - 0.038173517
25 CR(1)N1 s(100.00%)p0.00(0.00%) 1.999375234 - -14.184084111
26 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999214076 - -10.053803027
27 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999163388 - -10.010308096
28 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999163388 - -10.010308096
29 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999214076 - -10.053803027
30 LP(1)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 1.593534305 - -0.258927993
31 RY*(1)N1 s(0.00%)p1.00(82.60%)d0.21(17.40%) 0.003840470 - 0.419487848
32 RY*(2)N1 s(6.43%)p12.98(83.54%)d1.56(10.03%) 0.002826719 - 1.526178019
33 RY*(3)N1 s(19.36%)p0.48(9.37%)d3.68(71.28%) 0.000725272 - 1.949539935
34 RY*(4)N1 s(0.00%)p1.00(94.95%)d0.05(5.05%) 0.000676952 - 1.152593592
35 RY*(5)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000628199 - 2.496988883
36 RY*(6)N1 s(0.00%)p1.00(75.85%)d0.32(24.15%) 0.000277448 - 1.757078412
37 RY*(7)N1 s(23.72%)p1.20(28.53%)d2.01(47.75%) 0.000274682 - 1.448062060
38 RY*(8)N1 s(0.00%)p1.00(16.71%)d4.99(83.29%) 0.000131436 - 2.495155821
39 RY*(9)N1 s(64.29%)p0.14(8.94%)d0.42(26.77%) 0.000074451 - 1.271015690
40 RY*(10)N1 s(2.80%)p19.77(55.36%)d14.94(41.84%) 0.000022448 - 1.416009310
41 RY*(11)N1 s(35.59%)p0.35(12.47%)d1.46(51.93%) 0.000018200 - 2.973453390
42 RY*(12)N1 s(9.61%)p9.27(89.02%)d0.14(1.37%) 0.000000002 - 3.867101794
43 RY*(13)N1 s(0.00%)p1.00(99.75%)d0.00(0.25%) -0.000000000 - 0.699385705
44 RY*(14)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 3.748041960
45 RY*(15)N1 s(0.00%)p1.00(17.32%)d4.77(82.68%) -0.000000000 - 1.252929362
46 RY*(16)N1 s(0.00%)p1.00(0.34%)d99.99(99.66%) -0.000000000 - 4.763175267
47 RY*(17)N1 s(0.00%)p1.00(89.53%)d0.12(10.47%) 0.000000156 - 3.636978638
48 RY*(18)N1 s(0.00%)p1.00(23.08%)d3.33(76.92%) 0.000001681 - 4.196181223
49 RY*(19)N1 s(0.00%)p1.00(99.99%)d0.00(0.01%) -0.000000000 - 3.800580806
50 RY*(20)N1 s(15.48%)p0.29(4.48%)d5.17(80.04%) 0.000000027 - 4.244322062
51 RY*(21)N1 s(99.37%)p0.01(0.56%)d0.00(0.07%) 0.000000004 - 34.614339739
52 RY*(22)N1 s(23.60%)p0.33(7.74%)d2.91(68.66%) 0.000000008 - 3.828955503
53 RY*(1)C2 s(4.54%)p18.47(83.92%)d2.54(11.53%) 0.004494431 - 1.445754855
54 RY*(2)C2 s(0.00%)p1.00(85.99%)d0.16(14.01%) 0.003144302 - 0.474471621
55 RY*(3)C2 s(4.06%)p23.09(93.69%)d0.55(2.25%) 0.002083051 - 0.963955762
56 RY*(4)C2 s(40.86%)p0.13(5.38%)d1.32(53.76%) 0.001010999 - 1.445984654
57 RY*(5)C2 s(0.00%)p1.00(6.59%)d14.18(93.41%) 0.000836852 - 2.397141506
58 RY*(6)C2 s(0.75%)p99.99(81.61%)d23.38(17.63%) 0.000626261 - 1.299527046
59 RY*(7)C2 s(55.67%)p0.45(25.22%)d0.34(19.11%) 0.000207623 - 2.070029784
60 RY*(8)C2 s(0.44%)p55.94(24.86%)d99.99(74.69%) 0.000098968 - 2.074527081
61 RY*(9)C2 s(43.11%)p0.41(17.50%)d0.91(39.39%) 0.000059599 - 1.508746507
62 RY*(10)C2 s(10.67%)p1.71(18.24%)d6.66(71.09%) 0.000035126 - 3.502797743
63 RY*(11)C2 s(94.96%)p0.03(2.84%)d0.02(2.19%) 0.000000493 - 19.343708444
64 RY*(12)C2 s(5.09%)p15.68(79.87%)d2.95(15.04%) 0.000002655 - 1.986723813
65 RY*(13)C2 s(0.00%)p1.00(11.04%)d8.06(88.96%) -0.000000000 - 1.583496911
66 RY*(14)C2 s(0.00%)p1.00(1.76%)d55.70(98.24%) -0.000000000 - 2.450313425
67 RY*(15)C2 s(0.00%)p1.00(92.42%)d0.08(7.58%) 0.000000000 - 0.505714114
68 RY*(16)C2 s(0.00%)p1.00(2.23%)d43.79(97.77%) 0.000000000 - 2.115349673
69 RY*(17)C2 s(16.05%)p4.90(78.70%)d0.33(5.25%) 0.000001157 - 2.496130756
70 RY*(18)C2 s(10.55%)p1.98(20.90%)d6.50(68.55%) 0.000003587 - 3.147367088
71 RY*(19)C2 s(2.62%)p19.92(52.26%)d17.20(45.11%) 0.000003105 - 1.212902399
72 RY*(20)C2 s(2.88%)p1.99(5.74%)d31.70(91.38%) 0.000000149 - 3.199603719
73 RY*(21)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 2.675753548
74 RY*(22)C2 s(7.79%)p1.22(9.51%)d10.62(82.70%) 0.000000995 - 3.061302524
75 RY*(1)C3 s(6.98%)p11.99(83.73%)d1.33(9.29%) 0.004441810 - 1.607857709
76 RY*(2)C3 s(0.54%)p99.99(97.94%)d2.79(1.52%) 0.001553610 - 1.056763087
77 RY*(3)C3 s(0.00%)p1.00(78.22%)d0.28(21.78%) 0.001425060 - 0.527354847
78 RY*(4)C3 s(42.44%)p0.08(3.53%)d1.27(54.02%) 0.000746470 - 1.408100415
79 RY*(5)C3 s(0.81%)p70.10(56.63%)d52.68(42.56%) 0.000413501 - 1.971139379
80 RY*(6)C3 s(0.00%)p1.00(4.98%)d19.08(95.02%) 0.000362368 - 3.042038161
81 RY*(7)C3 s(36.76%)p0.69(25.39%)d1.03(37.85%) 0.000190590 - 1.451275566
82 RY*(8)C3 s(30.04%)p0.41(12.46%)d1.91(57.51%) 0.000111321 - 2.071966627
83 RY*(9)C3 s(28.38%)p1.71(48.63%)d0.81(22.99%) 0.000041135 - 1.249848061
84 RY*(10)C3 s(15.84%)p1.33(21.06%)d3.98(63.10%) 0.000048691 - 2.378343647
85 RY*(11)C3 s(11.75%)p6.20(72.83%)d1.31(15.42%) 0.000000364 - 1.862751671
86 RY*(12)C3 s(96.25%)p0.02(1.97%)d0.02(1.79%) 0.000000380 - 21.118474231
87 RY*(13)C3 s(0.00%)p1.00(6.23%)d15.04(93.77%) -0.000000000 - 1.281136086
88 RY*(14)C3 s(0.00%)p1.00(99.77%)d0.00(0.23%) 0.000000000 - 0.538555189
89 RY*(15)C3 s(0.00%)p1.00(10.63%)d8.41(89.37%) -0.000000000 - 1.448114790
90 RY*(16)C3 s(0.00%)p1.00(0.23%)d99.99(99.77%) 0.000000000 - 2.781929235
91 RY*(17)C3 s(3.49%)p11.26(39.32%)d16.37(57.18%) 0.000004306 - 2.567658963
92 RY*(18)C3 s(19.35%)p1.32(25.55%)d2.85(55.10%) 0.000005291 - 2.701084175
93 RY*(19)C3 s(0.00%)p1.00(99.97%)d0.00(0.03%) -0.000000000 - 2.727930290
94 RY*(20)C3 s(1.24%)p6.74(8.36%)d72.85(90.40%) 0.000001650 - 3.346355252
95 RY*(21)C3 s(4.07%)p15.78(64.27%)d7.78(31.66%) 0.000000424 - 2.385536851
96 RY*(22)C3 s(2.25%)p17.11(38.48%)d26.35(59.27%) 0.000007823 - 2.419059876
97 RY*(1)C4 s(6.98%)p11.99(83.73%)d1.33(9.29%) 0.004441810 - 1.607857709
98 RY*(2)C4 s(0.54%)p99.99(97.94%)d2.79(1.52%) 0.001553610 - 1.056763087
99 RY*(3)C4 s(0.00%)p1.00(78.22%)d0.28(21.78%) 0.001425060 - 0.527354847
100 RY*(4)C4 s(42.44%)p0.08(3.53%)d1.27(54.02%) 0.000746470 - 1.408100414
101 RY*(5)C4 s(0.81%)p70.10(56.63%)d52.68(42.56%) 0.000413501 - 1.971139381
102 RY*(6)C4 s(0.00%)p1.00(4.98%)d19.08(95.02%) 0.000362368 - 3.042038161
103 RY*(7)C4 s(36.76%)p0.69(25.39%)d1.03(37.85%) 0.000190590 - 1.451275560
104 RY*(8)C4 s(30.04%)p0.41(12.46%)d1.91(57.51%) 0.000111321 - 2.071966642
105 RY*(9)C4 s(28.38%)p1.71(48.63%)d0.81(22.99%) 0.000041135 - 1.249848074
106 RY*(10)C4 s(15.84%)p1.33(21.06%)d3.98(63.10%) 0.000048691 - 2.378343635
107 RY*(11)C4 s(11.75%)p6.20(72.83%)d1.31(15.42%) 0.000000364 - 1.862751697
108 RY*(12)C4 s(96.25%)p0.02(1.97%)d0.02(1.79%) 0.000000380 - 21.118474218
109 RY*(13)C4 s(0.00%)p1.00(6.23%)d15.04(93.77%) -0.000000000 - 1.281136086
110 RY*(14)C4 s(0.00%)p1.00(99.77%)d0.00(0.23%) -0.000000000 - 0.538555189
111 RY*(15)C4 s(0.00%)p1.00(10.63%)d8.41(89.37%) -0.000000000 - 1.448114790
112 RY*(16)C4 s(0.00%)p1.00(0.23%)d99.99(99.77%) -0.000000000 - 2.781929235
113 RY*(17)C4 s(3.49%)p11.26(39.32%)d16.37(57.18%) 0.000004306 - 2.567658959
114 RY*(18)C4 s(19.35%)p1.32(25.55%)d2.85(55.10%) 0.000005291 - 2.701084168
115 RY*(19)C4 s(0.00%)p1.00(99.97%)d0.00(0.03%) -0.000000000 - 2.727930290
116 RY*(20)C4 s(1.24%)p6.74(8.36%)d72.85(90.40%) 0.000001650 - 3.346355255
117 RY*(21)C4 s(4.07%)p15.78(64.27%)d7.78(31.66%) 0.000000424 - 2.385536844
118 RY*(22)C4 s(2.25%)p17.11(38.48%)d26.35(59.27%) 0.000007823 - 2.419059869
119 RY*(1)C5 s(4.54%)p18.47(83.92%)d2.54(11.53%) 0.004494431 - 1.445754855
120 RY*(2)C5 s(0.00%)p1.00(85.99%)d0.16(14.01%) 0.003144302 - 0.474471621
121 RY*(3)C5 s(4.06%)p23.09(93.69%)d0.55(2.25%) 0.002083051 - 0.963955762
122 RY*(4)C5 s(40.86%)p0.13(5.38%)d1.32(53.76%) 0.001010999 - 1.445984655
123 RY*(5)C5 s(0.00%)p1.00(6.59%)d14.18(93.41%) 0.000836852 - 2.397141506
124 RY*(6)C5 s(0.75%)p99.99(81.61%)d23.38(17.63%) 0.000626261 - 1.299527046
125 RY*(7)C5 s(55.67%)p0.45(25.22%)d0.34(19.11%) 0.000207623 - 2.070029795
126 RY*(8)C5 s(0.44%)p55.94(24.86%)d99.99(74.69%) 0.000098968 - 2.074527083
127 RY*(9)C5 s(43.11%)p0.41(17.50%)d0.91(39.39%) 0.000059599 - 1.508746503
128 RY*(10)C5 s(10.67%)p1.71(18.24%)d6.66(71.09%) 0.000035126 - 3.502797742
129 RY*(11)C5 s(94.96%)p0.03(2.84%)d0.02(2.19%) 0.000000493 - 19.343708438
130 RY*(12)C5 s(5.09%)p15.68(79.87%)d2.95(15.04%) 0.000002655 - 1.986723814
131 RY*(13)C5 s(0.00%)p1.00(11.04%)d8.06(88.96%) 0.000000000 - 1.583496911
132 RY*(14)C5 s(0.00%)p1.00(1.76%)d55.70(98.24%) -0.000000000 - 2.450313425
133 RY*(15)C5 s(0.00%)p1.00(92.42%)d0.08(7.58%) -0.000000000 - 0.505714114
134 RY*(16)C5 s(0.00%)p1.00(2.23%)d43.79(97.77%) 0.000000000 - 2.115349673
135 RY*(17)C5 s(16.05%)p4.90(78.70%)d0.33(5.25%) 0.000001157 - 2.496130758
136 RY*(18)C5 s(10.55%)p1.98(20.90%)d6.50(68.55%) 0.000003587 - 3.147367085
137 RY*(19)C5 s(2.62%)p19.92(52.26%)d17.20(45.11%) 0.000003105 - 1.212902399
138 RY*(20)C5 s(2.88%)p1.99(5.74%)d31.70(91.38%) 0.000000149 - 3.199603720
139 RY*(21)C5 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 2.675753548
140 RY*(22)C5 s(7.79%)p1.22(9.51%)d10.62(82.70%) 0.000000995 - 3.061302519
141 RY*(1)H6 s(96.82%)p0.03(3.18%) 0.000361971 - 1.027059160
142 RY*(2)H6 s(0.00%)p1.00(100.00%) 0.000222461 - 1.933908505
143 RY*(3)H6 s(97.32%)p0.03(2.68%) 0.000205126 - 2.035983053
144 RY*(4)H6 s(5.87%)p16.03(94.13%) 0.000047042 - 2.509834226
145 RY*(5)H6 s(0.04%)p99.99(99.96%) 0.000022969 - 2.595428785
146 RY*(1)H7 s(97.65%)p0.02(2.35%) 0.000312631 - 1.042589939
147 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000259948 - 1.954508105
148 RY*(3)H7 s(99.41%)p0.01(0.59%) 0.000203099 - 2.018826049
149 RY*(4)H7 s(0.50%)p99.99(99.50%) 0.000033049 - 2.585195725
150 RY*(5)H7 s(2.49%)p39.17(97.51%) 0.000036140 - 2.646221455
151 RY*(1)H8 s(97.65%)p0.02(2.35%) 0.000312631 - 1.042589939
152 RY*(2)H8 s(0.00%)p1.00(100.00%) 0.000259948 - 1.954508105
153 RY*(3)H8 s(99.41%)p0.01(0.59%) 0.000203099 - 2.018826048
154 RY*(4)H8 s(0.50%)p99.99(99.50%) 0.000033049 - 2.585195725
155 RY*(5)H8 s(2.49%)p39.17(97.51%) 0.000036140 - 2.646221455
156 RY*(1)H9 s(96.82%)p0.03(3.18%) 0.000361971 - 1.027059159
157 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000222461 - 1.933908505
158 RY*(3)H9 s(97.32%)p0.03(2.68%) 0.000205126 - 2.035983053
159 RY*(4)H9 s(5.87%)p16.03(94.13%) 0.000047042 - 2.509834226
160 RY*(5)H9 s(0.04%)p99.99(99.96%) 0.000022969 - 2.595428785
161 RY*(1)H10 s(0.00%)p1.00(100.00%) 0.000691611 - 1.917683506
162 RY*(2)H10 s(96.14%)p0.04(3.86%) 0.000431559 - 2.183144257
163 RY*(3)H10 s(96.76%)p0.03(3.24%) 0.000395631 - 1.229865362
164 RY*(4)H10 s(0.00%)p1.00(100.00%) 0.000127617 - 2.539410991
165 RY*(5)H10 s(7.14%)p13.00(92.86%) 0.000023824 - 2.618152124

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)N1-C2 172, 173 1.987529135 - -0.797642156
2 BD(1)N1-C5 174, 175 1.987529135 - -0.797642156
3 BD(1)N1-H10 176, 177 1.989830460 - -0.686638083
4 BD(1)C2-C3 178, 179 1.979125765 - -0.689443130
5 BD(2)C2-C3 180, 181 1.852330505 - -0.250014484
6 BD(1)C2-H9 182, 183 1.984953154 - -0.541895280
7 BD(1)C3-C4 184, 185 1.972911804 - -0.644580786
8 BD(1)C3-H8 186, 187 1.983089596 - -0.516285763
9 BD(1)C4-C5 188, 189 1.979125764 - -0.689443130
10 BD(2)C4-C5 190, 191 1.852330505 - -0.250014484
11 BD(1)C4-H7 192, 193 1.983089597 - -0.516285763
12 BD(1)C5-H6 194, 195 1.984953154 - -0.541895280
13 CR(1)N1 196 1.999375234 - -14.184084111
14 CR(1)C2 197 1.999214076 - -10.053803027
15 CR(1)C3 198 1.999163388 - -10.010308096
16 CR(1)C4 199 1.999163388 - -10.010308096
17 CR(1)C5 200 1.999214076 - -10.053803027
18 LP(1)N1 201 1.593534305 - -0.258927993
19 RY*(1)N1 202 0.003840470 - 0.419487848
20 RY*(2)N1 203 0.002826719 - 1.526178019
21 RY*(3)N1 204 0.000725272 - 1.949539935
22 RY*(4)N1 205 0.000676952 - 1.152593592
23 RY*(5)N1 206 0.000628199 - 2.496988883
24 RY*(6)N1 207 0.000277448 - 1.757078412
25 RY*(7)N1 208 0.000274682 - 1.448062060
26 RY*(8)N1 209 0.000131436 - 2.495155821
27 RY*(9)N1 210 0.000074451 - 1.271015690
28 RY*(10)N1 211 0.000022448 - 1.416009310
29 RY*(11)N1 212 0.000018200 - 2.973453390
30 RY*(12)N1 213 0.000000002 - 3.867101794
31 RY*(13)N1 214 -0.000000000 - 0.699385705
32 RY*(14)N1 215 -0.000000000 - 3.748041960
33 RY*(15)N1 216 -0.000000000 - 1.252929362
34 RY*(16)N1 217 -0.000000000 - 4.763175267
35 RY*(17)N1 218 0.000000156 - 3.636978638
36 RY*(18)N1 219 0.000001681 - 4.196181223
37 RY*(19)N1 220 0.000000000 - 3.800580806
38 RY*(20)N1 221 0.000000027 - 4.244322062
39 RY*(21)N1 222 0.000000004 - 34.614339739
40 RY*(22)N1 223 0.000000008 - 3.828955503
41 RY*(1)C2 224 0.004494431 - 1.445754855
42 RY*(2)C2 225 0.003144302 - 0.474471621
43 RY*(3)C2 226 0.002083051 - 0.963955762
44 RY*(4)C2 227 0.001010999 - 1.445984654
45 RY*(5)C2 228 0.000836852 - 2.397141506
46 RY*(6)C2 229 0.000626261 - 1.299527046
47 RY*(7)C2 230 0.000207623 - 2.070029784
48 RY*(8)C2 231 0.000098968 - 2.074527081
49 RY*(9)C2 232 0.000059599 - 1.508746507
50 RY*(10)C2 233 0.000035126 - 3.502797743
51 RY*(11)C2 234 0.000000493 - 19.343708444
52 RY*(12)C2 235 0.000002655 - 1.986723813
53 RY*(13)C2 236 -0.000000000 - 1.583496911
54 RY*(14)C2 237 -0.000000000 - 2.450313425
55 RY*(15)C2 238 0.000000000 - 0.505714114
56 RY*(16)C2 239 -0.000000000 - 2.115349673
57 RY*(17)C2 240 0.000001157 - 2.496130756
58 RY*(18)C2 241 0.000003587 - 3.147367088
59 RY*(19)C2 242 0.000003105 - 1.212902399
60 RY*(20)C2 243 0.000000149 - 3.199603719
61 RY*(21)C2 244 0.000000000 - 2.675753548
62 RY*(22)C2 245 0.000000995 - 3.061302524
63 RY*(1)C3 246 0.004441810 - 1.607857709
64 RY*(2)C3 247 0.001553610 - 1.056763087
65 RY*(3)C3 248 0.001425060 - 0.527354847
66 RY*(4)C3 249 0.000746470 - 1.408100415
67 RY*(5)C3 250 0.000413501 - 1.971139379
68 RY*(6)C3 251 0.000362368 - 3.042038161
69 RY*(7)C3 252 0.000190590 - 1.451275566
70 RY*(8)C3 253 0.000111321 - 2.071966627
71 RY*(9)C3 254 0.000041135 - 1.249848061
72 RY*(10)C3 255 0.000048691 - 2.378343647
73 RY*(11)C3 256 0.000000364 - 1.862751671
74 RY*(12)C3 257 0.000000380 - 21.118474231
75 RY*(13)C3 258 -0.000000000 - 1.281136086
76 RY*(14)C3 259 0.000000000 - 0.538555189
77 RY*(15)C3 260 -0.000000000 - 1.448114790
78 RY*(16)C3 261 0.000000000 - 2.781929235
79 RY*(17)C3 262 0.000004306 - 2.567658963
80 RY*(18)C3 263 0.000005291 - 2.701084175
81 RY*(19)C3 264 -0.000000000 - 2.727930290
82 RY*(20)C3 265 0.000001650 - 3.346355252
83 RY*(21)C3 266 0.000000424 - 2.385536851
84 RY*(22)C3 267 0.000007823 - 2.419059876
85 RY*(1)C4 268 0.004441810 - 1.607857709
86 RY*(2)C4 269 0.001553610 - 1.056763087
87 RY*(3)C4 270 0.001425060 - 0.527354847
88 RY*(4)C4 271 0.000746470 - 1.408100414
89 RY*(5)C4 272 0.000413501 - 1.971139381
90 RY*(6)C4 273 0.000362368 - 3.042038161
91 RY*(7)C4 274 0.000190590 - 1.451275560
92 RY*(8)C4 275 0.000111321 - 2.071966642
93 RY*(9)C4 276 0.000041135 - 1.249848074
94 RY*(10)C4 277 0.000048691 - 2.378343635
95 RY*(11)C4 278 0.000000364 - 1.862751697
96 RY*(12)C4 279 0.000000380 - 21.118474218
97 RY*(13)C4 280 -0.000000000 - 1.281136086
98 RY*(14)C4 281 -0.000000000 - 0.538555189
99 RY*(15)C4 282 -0.000000000 - 1.448114790
100 RY*(16)C4 283 -0.000000000 - 2.781929235
101 RY*(17)C4 284 0.000004306 - 2.567658959
102 RY*(18)C4 285 0.000005291 - 2.701084168
103 RY*(19)C4 286 -0.000000000 - 2.727930290
104 RY*(20)C4 287 0.000001650 - 3.346355255
105 RY*(21)C4 288 0.000000424 - 2.385536844
106 RY*(22)C4 289 0.000007823 - 2.419059869
107 RY*(1)C5 290 0.004494431 - 1.445754855
108 RY*(2)C5 291 0.003144302 - 0.474471621
109 RY*(3)C5 292 0.002083051 - 0.963955762
110 RY*(4)C5 293 0.001010999 - 1.445984655
111 RY*(5)C5 294 0.000836852 - 2.397141506
112 RY*(6)C5 295 0.000626261 - 1.299527046
113 RY*(7)C5 296 0.000207623 - 2.070029795
114 RY*(8)C5 297 0.000098968 - 2.074527083
115 RY*(9)C5 298 0.000059599 - 1.508746503
116 RY*(10)C5 299 0.000035126 - 3.502797742
117 RY*(11)C5 300 0.000000493 - 19.343708438
118 RY*(12)C5 301 0.000002655 - 1.986723814
119 RY*(13)C5 302 -0.000000000 - 1.583496911
120 RY*(14)C5 303 -0.000000000 - 2.450313425
121 RY*(15)C5 304 -0.000000000 - 0.505714114
122 RY*(16)C5 305 0.000000000 - 2.115349673
123 RY*(17)C5 306 0.000001157 - 2.496130758
124 RY*(18)C5 307 0.000003587 - 3.147367085
125 RY*(19)C5 308 0.000003105 - 1.212902399
126 RY*(20)C5 309 0.000000149 - 3.199603720
127 RY*(21)C5 310 -0.000000000 - 2.675753548
128 RY*(22)C5 311 0.000000995 - 3.061302519
129 RY*(1)H6 312 0.000361971 - 1.027059160
130 RY*(2)H6 313 0.000222461 - 1.933908505
131 RY*(3)H6 314 0.000205126 - 2.035983053
132 RY*(4)H6 315 0.000047042 - 2.509834226
133 RY*(5)H6 316 0.000022969 - 2.595428785
134 RY*(1)H7 317 0.000312631 - 1.042589939
135 RY*(2)H7 318 0.000259948 - 1.954508105
136 RY*(3)H7 319 0.000203099 - 2.018826049
137 RY*(4)H7 320 0.000033049 - 2.585195725
138 RY*(5)H7 321 0.000036140 - 2.646221455
139 RY*(1)H8 322 0.000312631 - 1.042589939
140 RY*(2)H8 323 0.000259948 - 1.954508105
141 RY*(3)H8 324 0.000203099 - 2.018826048
142 RY*(4)H8 325 0.000033049 - 2.585195725
143 RY*(5)H8 326 0.000036140 - 2.646221455
144 RY*(1)H9 327 0.000361971 - 1.027059159
145 RY*(2)H9 328 0.000222461 - 1.933908505
146 RY*(3)H9 329 0.000205126 - 2.035983053
147 RY*(4)H9 330 0.000047042 - 2.509834226
148 RY*(5)H9 331 0.000022969 - 2.595428785
149 RY*(1)H10 332 0.000691611 - 1.917683506
150 RY*(2)H10 333 0.000431559 - 2.183144257
151 RY*(3)H10 334 0.000395631 - 1.229865362
152 RY*(4)H10 335 0.000127617 - 2.539410991
153 RY*(5)H10 336 0.000023824 - 2.618152124
154 BD*(1)N1-C2 0.016047402 - 0.457972681
155 BD*(1)N1-C5 0.016047402 - 0.457972681
156 BD*(1)N1-H10 0.016483436 - 0.406425616
157 BD*(1)C2-C3 0.010854076 - 0.591786436
158 BD*(2)C2-C3 0.342071211 - 0.033894597
159 BD*(1)C2-H9 0.013131521 - 0.427555910
160 BD*(1)C3-C4 0.011360296 - 0.542842164
161 BD*(1)C3-H8 0.011489617 - 0.457586569
162 BD*(1)C4-C5 0.010854076 - 0.591786435
163 BD*(2)C4-C5 0.342071211 - 0.033894597
164 BD*(1)C4-H7 0.011489617 - 0.457586569
165 BD*(1)C5-H6 0.013131521 - 0.427555910

Quote

ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR.