WebMO Job Summary

557217: C7H7N3 benzyl azide in water Cs, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C7H7N3
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -435.149560582 Hartree
Dipole Moment 3.1044 Debye
Server batch (570280)
CPU time 728.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.5103648 0.15044957535
b 0.6306063 0.02103476199
c 0.5809453 0.01937824934

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -14.51512 Ha
2 - 2 - -14.40792 Ha
3 - 2 - -14.38423 Ha
4 - 2 - -10.24034 Ha
5 - 2 - -10.20322 Ha
6 - 2 - -10.19476 Ha
7 - 2 - -10.19475 Ha
8 - 2 - -10.19434 Ha
9 - 2 - -10.19376 Ha
10 - 2 - -10.19354 Ha
11 - 2 - -1.14038 Ha
12 - 2 - -0.98113 Ha
13 - 2 - -0.86086 Ha
14 - 2 - -0.78655 Ha
15 - 2 - -0.74801 Ha
16 - 2 - -0.70834 Ha
17 - 2 - -0.60939 Ha
18 - 2 - -0.59563 Ha
19 - 2 - -0.54446 Ha
20 - 2 - -0.52366 Ha
21 - 2 - -0.5156 Ha
22 - 2 - -0.50062 Ha
23 - 2 - -0.46535 Ha
24 - 2 - -0.46119 Ha
25 - 2 - -0.45211 Ha
26 - 2 - -0.42358 Ha
27 - 2 - -0.41291 Ha
28 - 2 - -0.40686 Ha
29 - 2 - -0.3673 Ha
30 - 2 - -0.34862 Ha
31 - 2 - -0.34438 Ha
32 - 2 - -0.30728 Ha
33 - 2 - -0.25974 Ha
34 - 2 - -0.254 Ha
35 - 2 - -0.2525 Ha
36 - 0 - -0.03392 Ha
37 - 0 - -0.00858 Ha
38 - 0 - -0.00818 Ha
39 - 0 - 0.01388 Ha
40 - 0 - 0.09274 Ha
41 - 0 - 0.11854 Ha
42 - 0 - 0.13606 Ha
43 - 0 - 0.1451 Ha
44 - 0 - 0.16786 Ha
45 - 0 - 0.17624 Ha
46 - 0 - 0.18802 Ha
47 - 0 - 0.19125 Ha
48 - 0 - 0.19567 Ha
49 - 0 - 0.23549 Ha
50 - 0 - 0.25601 Ha
51 - 0 - 0.30385 Ha
52 - 0 - 0.3174 Ha
53 - 0 - 0.33386 Ha
54 - 0 - 0.33946 Ha
55 - 0 - 0.44995 Ha
56 - 0 - 0.45787 Ha
57 - 0 - 0.49403 Ha
58 - 0 - 0.51258 Ha
59 - 0 - 0.52256 Ha
60 - 0 - 0.54598 Ha
61 - 0 - 0.54808 Ha
62 - 0 - 0.55216 Ha
63 - 0 - 0.57444 Ha
64 - 0 - 0.58972 Ha
65 - 0 - 0.59166 Ha
66 - 0 - 0.60114 Ha
67 - 0 - 0.60784 Ha
68 - 0 - 0.61545 Ha
69 - 0 - 0.62437 Ha
70 - 0 - 0.6292 Ha
71 - 0 - 0.65519 Ha
72 - 0 - 0.65538 Ha
73 - 0 - 0.66053 Ha
74 - 0 - 0.71332 Ha
75 - 0 - 0.73209 Ha
76 - 0 - 0.73668 Ha
77 - 0 - 0.75478 Ha
78 - 0 - 0.81302 Ha
79 - 0 - 0.81444 Ha
80 - 0 - 0.82696 Ha
81 - 0 - 0.83993 Ha
82 - 0 - 0.84037 Ha
83 - 0 - 0.86617 Ha
84 - 0 - 0.87627 Ha
85 - 0 - 0.90565 Ha
86 - 0 - 0.90613 Ha
87 - 0 - 0.91217 Ha
88 - 0 - 0.9376 Ha
89 - 0 - 0.94951 Ha
90 - 0 - 0.9508 Ha
91 - 0 - 1.0037 Ha
92 - 0 - 1.01436 Ha
93 - 0 - 1.05743 Ha
94 - 0 - 1.10962 Ha
95 - 0 - 1.11697 Ha
96 - 0 - 1.15747 Ha
97 - 0 - 1.17331 Ha
98 - 0 - 1.25083 Ha
99 - 0 - 1.2538 Ha
100 - 0 - 1.31498 Ha
101 - 0 - 1.38854 Ha
102 - 0 - 1.3954 Ha
103 - 0 - 1.40897 Ha
104 - 0 - 1.42825 Ha
105 - 0 - 1.43121 Ha
106 - 0 - 1.46625 Ha
107 - 0 - 1.46635 Ha
108 - 0 - 1.47792 Ha
109 - 0 - 1.48865 Ha
110 - 0 - 1.49499 Ha
111 - 0 - 1.50794 Ha
112 - 0 - 1.57587 Ha
113 - 0 - 1.63918 Ha
114 - 0 - 1.72968 Ha
115 - 0 - 1.79403 Ha
116 - 0 - 1.79726 Ha
117 - 0 - 1.8241 Ha
118 - 0 - 1.84247 Ha
119 - 0 - 1.89379 Ha
120 - 0 - 1.89959 Ha
121 - 0 - 1.9197 Ha
122 - 0 - 1.96893 Ha
123 - 0 - 1.97252 Ha
124 - 0 - 2.02537 Ha
125 - 0 - 2.04323 Ha
126 - 0 - 2.06069 Ha
127 - 0 - 2.06455 Ha
128 - 0 - 2.07423 Ha
129 - 0 - 2.13574 Ha
130 - 0 - 2.1383 Ha
131 - 0 - 2.15519 Ha
132 - 0 - 2.20519 Ha
133 - 0 - 2.24442 Ha
134 - 0 - 2.27504 Ha
135 - 0 - 2.30267 Ha
136 - 0 - 2.31486 Ha
137 - 0 - 2.36656 Ha
138 - 0 - 2.39309 Ha
139 - 0 - 2.45064 Ha
140 - 0 - 2.55939 Ha
141 - 0 - 2.56832 Ha
142 - 0 - 2.60288 Ha
143 - 0 - 2.65298 Ha
144 - 0 - 2.70612 Ha
145 - 0 - 2.72103 Ha
146 - 0 - 2.73191 Ha
147 - 0 - 2.75978 Ha
148 - 0 - 2.75985 Ha
149 - 0 - 2.86062 Ha
150 - 0 - 2.90018 Ha
151 - 0 - 3.04921 Ha
152 - 0 - 3.05702 Ha
153 - 0 - 3.10448 Ha
154 - 0 - 3.40363 Ha
155 - 0 - 3.52178 Ha
156 - 0 - 3.72123 Ha
157 - 0 - 4.08624 Ha
158 - 0 - 4.10988 Ha
159 - 0 - 4.13457 Ha
160 - 0 - 4.16573 Ha
161 - 0 - 4.32289 Ha
162 - 0 - 4.32375 Ha
163 - 0 - 4.41928 Ha
164 - 0 - 4.70103 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.29104  
2 C -0.06459  
3 C -0.22547  
4 C -0.23736  
5 C -0.23728  
6 C -0.23736  
7 C -0.22547  
8 H 0.24654  
9 H 0.24836  
10 H 0.24781  
11 H 0.24836  
12 H 0.24654  
13 N -0.34212  
14 N 0.22290  
15 N -0.10192  
16 H 0.25105  
17 H 0.25105  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999993920 - -10.240302990 Hartree
2 C1 Val(2s) 1.047120878 - -0.190268677 Hartree
3 C1 Ryd(3s) 0.002014170 - 1.318987153 Hartree
4 C1 Ryd(4s) 0.000040085 - 4.302457744 Hartree
5 C1 Val(2p) 0.893867419 - -0.075482398 Hartree
6 C1 Ryd(3p) 0.001921452 - 0.588841783 Hartree
7 C1 Val(2p) 1.067426081 - -0.077140569 Hartree
8 C1 Ryd(3p) 0.001435668 - 0.641391521 Hartree
9 C1 Val(2p) 1.267339927 - -0.112156951 Hartree
10 C1 Ryd(3p) 0.004169295 - 0.842334779 Hartree
11 C1 Ryd(3d) 0.001085151 - 1.997540206 Hartree
12 C1 Ryd(3d) 0.001609380 - 2.073575615 Hartree
13 C1 Ryd(3d) 0.000778835 - 2.067476567 Hartree
14 C1 Ryd(3d) 0.001168248 - 2.257345640 Hartree
15 C1 Ryd(3d) 0.001065722 - 2.119705520 Hartree
16 C2 Cor(1s) 1.999995913 - -10.203165619 Hartree
17 C2 Val(2s) 0.889016815 - -0.071405563 Hartree
18 C2 Ryd(3s) 0.000542378 - 1.097474008 Hartree
19 C2 Ryd(4s) 0.000069157 - 4.332329575 Hartree
20 C2 Val(2p) 1.017772552 - -0.102697295 Hartree
21 C2 Ryd(3p) 0.002853533 - 0.720291202 Hartree
22 C2 Val(2p) 1.051112991 - -0.019705447 Hartree
23 C2 Ryd(3p) 0.004673942 - 1.201101210 Hartree
24 C2 Val(2p) 1.091623572 - -0.008946204 Hartree
25 C2 Ryd(3p) 0.003807260 - 0.917730441 Hartree
26 C2 Ryd(3d) 0.000324705 - 1.921875452 Hartree
27 C2 Ryd(3d) 0.000590310 - 1.937639606 Hartree
28 C2 Ryd(3d) 0.000845186 - 2.459403098 Hartree
29 C2 Ryd(3d) 0.000647233 - 2.285058359 Hartree
30 C2 Ryd(3d) 0.000709882 - 2.419833994 Hartree
31 C3 Cor(1s) 1.999996387 - -10.194637924 Hartree
32 C3 Val(2s) 0.962266204 - -0.088402347 Hartree
33 C3 Ryd(3s) 0.000531116 - 1.210026404 Hartree
34 C3 Ryd(4s) 0.000063114 - 4.073691880 Hartree
35 C3 Val(2p) 0.989537511 - -0.105718459 Hartree
36 C3 Ryd(3p) 0.000576190 - 0.624757637 Hartree
37 C3 Val(2p) 1.098119620 - -0.010487703 Hartree
38 C3 Ryd(3p) 0.003911903 - 0.861066624 Hartree
39 C3 Val(2p) 1.162344727 - -0.032201965 Hartree
40 C3 Ryd(3p) 0.004672137 - 1.011496955 Hartree
41 C3 Ryd(3d) 0.000487069 - 1.903263420 Hartree
42 C3 Ryd(3d) 0.000372499 - 1.849516851 Hartree
43 C3 Ryd(3d) 0.001018313 - 2.357650516 Hartree
44 C3 Ryd(3d) 0.000670376 - 2.332199691 Hartree
45 C3 Ryd(3d) 0.000898811 - 2.324998298 Hartree
46 C4 Cor(1s) 1.999996348 - -10.193817864 Hartree
47 C4 Val(2s) 0.970429400 - -0.095683924 Hartree
48 C4 Ryd(3s) 0.000497948 - 1.299429094 Hartree
49 C4 Ryd(4s) 0.000049624 - 3.964738417 Hartree
50 C4 Val(2p) 0.993846279 - -0.104565012 Hartree
51 C4 Ryd(3p) 0.000642777 - 0.618971089 Hartree
52 C4 Val(2p) 1.091031645 - -0.006307647 Hartree
53 C4 Ryd(3p) 0.004439012 - 0.802041054 Hartree
54 C4 Val(2p) 1.167980614 - -0.032265652 Hartree
55 C4 Ryd(3p) 0.004994721 - 1.023960073 Hartree
56 C4 Ryd(3d) 0.000477428 - 1.909454192 Hartree
57 C4 Ryd(3d) 0.000394752 - 1.831831331 Hartree
58 C4 Ryd(3d) 0.000990802 - 2.359938755 Hartree
59 C4 Ryd(3d) 0.000671606 - 2.326346064 Hartree
60 C4 Ryd(3d) 0.000918712 - 2.296675913 Hartree
61 C5 Cor(1s) 1.999996361 - -10.194111541 Hartree
62 C5 Val(2s) 0.973160266 - -0.097447402 Hartree
63 C5 Ryd(3s) 0.000452256 - 1.279263875 Hartree
64 C5 Ryd(4s) 0.000048916 - 3.981745175 Hartree
65 C5 Val(2p) 0.990170673 - -0.104609496 Hartree
66 C5 Ryd(3p) 0.000671752 - 0.619596438 Hartree
67 C5 Val(2p) 1.202582276 - -0.043088657 Hartree
68 C5 Ryd(3p) 0.005017104 - 1.121971391 Hartree
69 C5 Val(2p) 1.057632542 - 0.003832411 Hartree
70 C5 Ryd(3p) 0.004069119 - 0.697086312 Hartree
71 C5 Ryd(3d) 0.000354970 - 1.794560285 Hartree
72 C5 Ryd(3d) 0.000521019 - 1.942009657 Hartree
73 C5 Ryd(3d) 0.000807700 - 2.381784361 Hartree
74 C5 Ryd(3d) 0.000980705 - 2.175407818 Hartree
75 C5 Ryd(3d) 0.000815764 - 2.411314624 Hartree
76 C6 Cor(1s) 1.999996348 - -10.193817864 Hartree
77 C6 Val(2s) 0.970429400 - -0.095683924 Hartree
78 C6 Ryd(3s) 0.000497948 - 1.299429095 Hartree
79 C6 Ryd(4s) 0.000049624 - 3.964738417 Hartree
80 C6 Val(2p) 0.993846279 - -0.104565012 Hartree
81 C6 Ryd(3p) 0.000642777 - 0.618971089 Hartree
82 C6 Val(2p) 1.091031645 - -0.006307647 Hartree
83 C6 Ryd(3p) 0.004439012 - 0.802041054 Hartree
84 C6 Val(2p) 1.167980614 - -0.032265652 Hartree
85 C6 Ryd(3p) 0.004994721 - 1.023960073 Hartree
86 C6 Ryd(3d) 0.000477428 - 1.909454192 Hartree
87 C6 Ryd(3d) 0.000394752 - 1.831831331 Hartree
88 C6 Ryd(3d) 0.000990802 - 2.359938755 Hartree
89 C6 Ryd(3d) 0.000671606 - 2.326346064 Hartree
90 C6 Ryd(3d) 0.000918712 - 2.296675913 Hartree
91 C7 Cor(1s) 1.999996387 - -10.194637924 Hartree
92 C7 Val(2s) 0.962266204 - -0.088402347 Hartree
93 C7 Ryd(3s) 0.000531116 - 1.210026404 Hartree
94 C7 Ryd(4s) 0.000063114 - 4.073691880 Hartree
95 C7 Val(2p) 0.989537511 - -0.105718459 Hartree
96 C7 Ryd(3p) 0.000576190 - 0.624757637 Hartree
97 C7 Val(2p) 1.098119620 - -0.010487703 Hartree
98 C7 Ryd(3p) 0.003911903 - 0.861066624 Hartree
99 C7 Val(2p) 1.162344727 - -0.032201965 Hartree
100 C7 Ryd(3p) 0.004672137 - 1.011496955 Hartree
101 C7 Ryd(3d) 0.000487069 - 1.903263420 Hartree
102 C7 Ryd(3d) 0.000372499 - 1.849516851 Hartree
103 C7 Ryd(3d) 0.001018313 - 2.357650516 Hartree
104 C7 Ryd(3d) 0.000670376 - 2.332199691 Hartree
105 C7 Ryd(3d) 0.000898811 - 2.324998298 Hartree
106 H8 Val(1s) 0.752486501 - 0.110698847 Hartree
107 H8 Ryd(2s) 0.000976270 - 0.588399715 Hartree
108 H9 Val(1s) 0.750861247 - 0.115722551 Hartree
109 H9 Ryd(2s) 0.000779330 - 0.579082202 Hartree
110 H10 Val(1s) 0.751440387 - 0.115815267 Hartree
111 H10 Ryd(2s) 0.000748854 - 0.578981317 Hartree
112 H11 Val(1s) 0.750861247 - 0.115722551 Hartree
113 H11 Ryd(2s) 0.000779330 - 0.579082202 Hartree
114 H12 Val(1s) 0.752486501 - 0.110698847 Hartree
115 H12 Ryd(2s) 0.000976270 - 0.588399715 Hartree
116 N13 Cor(1s) 1.999996693 - -14.384184014 Hartree
117 N13 Val(2s) 1.411027600 - -0.421514225 Hartree
118 N13 Ryd(3s) 0.002915585 - 1.533017148 Hartree
119 N13 Ryd(4s) 0.000041334 - 3.733705208 Hartree
120 N13 Val(2p) 1.348484855 - -0.197310693 Hartree
121 N13 Ryd(3p) 0.003037883 - 0.858208506 Hartree
122 N13 Val(2p) 1.089363168 - -0.121488384 Hartree
123 N13 Ryd(3p) 0.002976449 - 0.879038469 Hartree
124 N13 Val(2p) 1.470060800 - -0.218439105 Hartree
125 N13 Ryd(3p) 0.004579042 - 0.816190483 Hartree
126 N13 Ryd(3d) 0.002326706 - 2.172528339 Hartree
127 N13 Ryd(3d) 0.000554191 - 1.906413786 Hartree
128 N13 Ryd(3d) 0.002819875 - 2.036668292 Hartree
129 N13 Ryd(3d) 0.002499457 - 2.502518567 Hartree
130 N13 Ryd(3d) 0.001437327 - 2.165248091 Hartree
131 N14 Cor(1s) 1.999999707 - -14.515078710 Hartree
132 N14 Val(2s) 1.079662920 - -0.375689715 Hartree
133 N14 Ryd(3s) 0.002460364 - 1.044198766 Hartree
134 N14 Ryd(4s) 0.000338234 - 3.448105922 Hartree
135 N14 Val(2p) 1.230898223 - -0.286361250 Hartree
136 N14 Ryd(3p) 0.003692555 - 0.792474987 Hartree
137 N14 Val(2p) 1.192096315 - -0.185302358 Hartree
138 N14 Ryd(3p) 0.011767028 - 1.103478281 Hartree
139 N14 Val(2p) 1.243385709 - -0.286596769 Hartree
140 N14 Ryd(3p) 0.000253776 - 0.720511720 Hartree
141 N14 Ryd(3d) 0.003773780 - 2.308935368 Hartree
142 N14 Ryd(3d) 0.000251460 - 1.674342704 Hartree
143 N14 Ryd(3d) 0.006305599 - 2.178062963 Hartree
144 N14 Ryd(3d) 0.001743239 - 2.819974526 Hartree
145 N14 Ryd(3d) 0.000470818 - 2.094255969 Hartree
146 N15 Cor(1s) 1.999995815 - -14.407662989 Hartree
147 N15 Val(2s) 1.629591079 - -0.443201139 Hartree
148 N15 Ryd(3s) 0.005063948 - 1.396203780 Hartree
149 N15 Ryd(4s) 0.000029762 - 3.185519629 Hartree
150 N15 Val(2p) 0.998257152 - -0.186170157 Hartree
151 N15 Ryd(3p) 0.002159035 - 0.718479705 Hartree
152 N15 Val(2p) 1.195456606 - -0.105324071 Hartree
153 N15 Ryd(3p) 0.002209197 - 0.640008174 Hartree
154 N15 Val(2p) 1.253107960 - -0.201546632 Hartree
155 N15 Ryd(3p) 0.004293221 - 0.721232192 Hartree
156 N15 Ryd(3d) 0.003687623 - 2.158217795 Hartree
157 N15 Ryd(3d) 0.000219043 - 1.743589536 Hartree
158 N15 Ryd(3d) 0.003898360 - 2.071869848 Hartree
159 N15 Ryd(3d) 0.003034860 - 2.301195462 Hartree
160 N15 Ryd(3d) 0.000912583 - 1.934813382 Hartree
161 H16 Val(1s) 0.747025208 - 0.093755369 Hartree
162 H16 Ryd(2s) 0.001929173 - 0.645154077 Hartree
163 H17 Val(1s) 0.747025208 - 0.093755369 Hartree
164 H17 Ryd(2s) 0.001929173 - 0.645154077 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999993920 - -10.240302990 Hartree
2 CR(1)C2 s(100.00%) 1.999995913 - -10.203165619 Hartree
3 CR(1)C3 s(100.00%) 1.999996387 - -10.194637924 Hartree
4 CR(1)C4 s(100.00%) 1.999996348 - -10.193817864 Hartree
5 CR(1)C5 s(100.00%) 1.999996361 - -10.194111541 Hartree
6 CR(1)C6 s(100.00%) 1.999996348 - -10.193817864 Hartree
7 CR(1)C7 s(100.00%) 1.999996387 - -10.194637924 Hartree
8 CR(1)N13 s(100.00%) 1.999996693 - -14.384184014 Hartree
9 CR(1)N14 s(100.00%) 1.999999707 - -14.515078710 Hartree
10 CR(1)N15 s(100.00%) 1.999995815 - -14.407662989 Hartree
11 LP(1)N13 s(50.04%)p1.00(49.85%)d0.00(0.11%) 1.798377376 - -0.387738384 Hartree
12 LP(2)N13 s(0.00%)p1.00(99.80%)d0.00(0.20%) 1.473129620 - -0.218679589 Hartree
13 LP(1)N15 s(68.94%)p0.45(31.02%)d0.00(0.04%) 1.973140221 - -0.494858487 Hartree
14 BD(1)C1(C2) 1s(29.53%)p2.38(70.41%)d0.00(0.06%) 0.996751740 - -0.068267147 Hartree
15 BD(1)C2(C1) 2s(30.89%)p2.24(69.06%)d0.00(0.05%) 1.001241390 - -0.066684262 Hartree
16 BD(1)C1(N13) 1s(21.04%)p3.75(78.82%)d0.01(0.14%) 0.779388960 - -0.076401708 Hartree
17 BD(1)N13(C1) 13s(24.25%)p3.12(75.62%)d0.01(0.13%) 1.178667601 - -0.234604231 Hartree
18 BD(1)C1(H16) 1s(24.77%)p3.03(75.15%)d0.00(0.09%) 1.252768235 - -0.142248360 Hartree
19 BD(1)H16(C1) 16s(100.00%) 0.747009732 - 0.096389772 Hartree
20 BD(1)C1(H17) 1s(24.77%)p3.03(75.15%)d0.00(0.09%) 1.252768235 - -0.142248360 Hartree
21 BD(1)H17(C1) 17s(100.00%) 0.747009732 - 0.096389772 Hartree
22 BD(1)C2(C3) 2s(34.52%)p1.90(65.43%)d0.00(0.05%) 1.016330084 - -0.012993091 Hartree
23 BD(1)C3(C2) 3s(35.39%)p1.82(64.54%)d0.00(0.07%) 0.982323361 - 0.005715150 Hartree
24 BD(2)C2(C3) 2s(0.01%)p1.00(99.96%)d0.00(0.03%) 1.017912795 - -0.103173666 Hartree
25 BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.989807273 - -0.105598848 Hartree
26 BD(1)C2(C7) 2s(34.52%)p1.90(65.42%)d0.00(0.05%) 1.016331049 - -0.012992284 Hartree
27 BD(1)C7(C2) 7s(35.39%)p1.82(64.54%)d0.00(0.07%) 0.982317255 - 0.005716940 Hartree
28 BD(1)C3(C4) 3s(35.53%)p1.81(64.40%)d0.00(0.06%) 1.002173477 - -0.002426246 Hartree
29 BD(1)C4(C3) 4s(35.31%)p1.83(64.62%)d0.00(0.07%) 0.991542242 - 0.002146599 Hartree
30 BD(1)C3(H12) 3s(29.00%)p2.45(70.93%)d0.00(0.07%) 1.242667430 - -0.117235400 Hartree
31 BD(1)H12(C3) 12s(100.00%) 0.752483620 - 0.111750134 Hartree
32 BD(1)C4(C5) 4s(35.30%)p1.83(64.63%)d0.00(0.06%) 0.998839641 - -0.002096556 Hartree
33 BD(1)C5(C4) 5s(35.28%)p1.83(64.65%)d0.00(0.07%) 0.997318891 - -0.001258607 Hartree
34 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.994344706 - -0.105401796 Hartree
35 BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.990690193 - -0.105446315 Hartree
36 BD(1)C4(H11) 4s(29.32%)p2.41(70.61%)d0.00(0.07%) 1.244179847 - -0.115533251 Hartree
37 BD(1)H11(C4) 11s(100.00%) 0.750859431 - 0.116565309 Hartree
38 BD(1)C5(C6) 5s(35.28%)p1.83(64.65%)d0.00(0.07%) 0.997317610 - -0.001258289 Hartree
39 BD(1)C6(C5) 6s(35.30%)p1.83(64.63%)d0.00(0.06%) 0.998839526 - -0.002096284 Hartree
40 BD(1)C5(H10) 5s(29.37%)p2.40(70.56%)d0.00(0.07%) 1.243854120 - -0.115437319 Hartree
41 BD(1)H10(C5) 10s(100.00%) 0.751438616 - 0.116648061 Hartree
42 BD(1)C6(C7) 6s(35.31%)p1.83(64.62%)d0.00(0.07%) 0.991542830 - 0.002146501 Hartree
43 BD(1)C7(C6) 7s(35.53%)p1.81(64.40%)d0.00(0.06%) 1.002173473 - -0.002426234 Hartree
44 BD(2)C6(C7) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.994341902 - -0.105316254 Hartree
45 BD(2)C7(C6) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.989836524 - -0.105852118 Hartree
46 BD(1)C6(H9) 6s(29.32%)p2.41(70.61%)d0.00(0.07%) 1.244179807 - -0.115533218 Hartree
47 BD(1)H9(C6) 9s(100.00%) 0.750859431 - 0.116565309 Hartree
48 BD(1)C7(H8) 7s(29.00%)p2.45(70.93%)d0.00(0.07%) 1.242668619 - -0.117235833 Hartree
49 BD(1)H8(C7) 8s(100.00%) 0.752483620 - 0.111750134 Hartree
50 BD(1)N13(N14) 13s(25.74%)p2.87(74.01%)d0.01(0.25%) 0.881157466 - -0.098938140 Hartree
51 BD(1)N14(N13) 14s(50.02%)p1.00(49.91%)d0.00(0.07%) 1.138238487 - -0.295794724 Hartree
52 BD(1)N14(N15) 14s(47.75%)p1.09(52.17%)d0.00(0.08%) 1.149484633 - -0.263759301 Hartree
53 BD(1)N15(N14) 15s(29.46%)p2.38(70.21%)d0.01(0.33%) 0.882512371 - -0.026416332 Hartree
54 BD(2)N14(N15) 14s(0.00%)p1.00(99.80%)d0.00(0.20%) 1.241903912 - -0.282624651 Hartree
55 BD(2)N15(N14) 15s(0.00%)p1.00(99.62%)d0.00(0.38%) 1.256070772 - -0.196532614 Hartree
56 BD(3)N14(N15) 14s(2.11%)p46.29(97.75%)d0.07(0.14%) 1.219673212 - -0.282940370 Hartree
57 BD(3)N15(N14) 15s(1.87%)p52.27(97.70%)d0.23(0.43%) 0.981166362 - -0.174158234 Hartree
58 RY(1)C1 s(0.00%)p1.00(94.06%)d0.06(5.94%) 0.003733217 - 0.988968050 Hartree
59 RY(2)C1 s(42.20%)p0.88(37.30%)d0.49(20.50%) 0.002821599 - 1.160461313 Hartree
60 RY(3)C1 s(2.74%)p34.67(94.90%)d0.86(2.37%) 0.001248967 - 0.718239000 Hartree
61 RY(4)C1 s(0.00%)p1.00(0.71%)d99.99(99.29%) 0.000872201 - 1.969012587 Hartree
62 RY(5)C1 s(4.65%)p0.48(2.25%)d20.02(93.10%) 0.000481351 - 2.084220636 Hartree
63 RY(6)C1 s(41.14%)p1.39(57.34%)d0.04(1.51%) 0.000129640 - 0.960599163 Hartree
64 RY(7)C1 s(30.83%)p0.20(6.30%)d2.04(62.88%) 0.000038718 - 2.711758568 Hartree
65 RY(8)C1 s(0.00%)p1.00(5.34%)d17.72(94.66%) 0.000019682 - 2.020341450 Hartree
66 RY(9)C1 s(53.46%)p0.02(1.29%)d0.85(45.24%) 0.000014016 - 3.052639539 Hartree
67 RY(10)C1 s(24.87%)p0.04(0.99%)d2.98(74.14%) 0.000005750 - 2.517533205 Hartree
68 RY(1)C2 s(1.06%)p87.52(92.53%)d6.07(6.41%) 0.005072810 - 1.291303402 Hartree
69 RY(2)C2 s(0.00%)p1.00(94.88%)d0.05(5.12%) 0.003476151 - 1.019354296 Hartree
70 RY(3)C2 s(8.44%)p10.56(89.16%)d0.28(2.40%) 0.002794563 - 0.810255435 Hartree
71 RY(4)C2 s(0.00%)p1.00(0.04%)d99.99(99.95%) 0.000694788 - 1.937781002 Hartree
72 RY(5)C2 s(78.05%)p0.05(3.88%)d0.23(18.07%) 0.000292974 - 1.513599504 Hartree
73 RY(6)C2 s(0.00%)p1.00(5.14%)d18.45(94.86%) 0.000215863 - 2.350223026 Hartree
74 RY(7)C2 s(5.28%)p0.69(3.62%)d17.26(91.10%) 0.000119530 - 1.855486944 Hartree
75 RY(8)C2 s(90.85%)p0.03(2.31%)d0.08(6.84%) 0.000058747 - 3.835665663 Hartree
76 RY(9)C2 s(8.01%)p0.48(3.81%)d11.01(88.18%) 0.000033293 - 2.243005051 Hartree
77 RY(10)C2 s(8.37%)p0.57(4.74%)d10.38(86.89%) 0.000015482 - 2.429151416 Hartree
78 RY(1)C3 s(0.12%)p99.99(93.24%)d56.92(6.65%) 0.004812711 - 1.254106693 Hartree
79 RY(2)C3 s(0.81%)p99.99(96.42%)d3.44(2.77%) 0.002237565 - 0.792321367 Hartree
80 RY(3)C3 s(0.18%)p99.99(19.86%)d99.99(79.96%) 0.000675912 - 1.676192154 Hartree
81 RY(4)C3 s(3.44%)p20.09(69.07%)d8.00(27.50%) 0.000462811 - 0.972824101 Hartree
82 RY(5)C3 s(87.57%)p0.05(4.16%)d0.09(8.27%) 0.000172608 - 1.098005984 Hartree
83 RY(6)C3 s(10.65%)p0.17(1.86%)d8.21(87.49%) 0.000086005 - 2.376355048 Hartree
84 RY(7)C3 s(86.73%)p0.01(0.90%)d0.14(12.37%) 0.000034123 - 3.873999211 Hartree
85 RY(8)C3 s(9.15%)p0.61(5.54%)d9.33(85.32%) 0.000011247 - 2.315224170 Hartree
86 RY(9)C3 s(0.43%)p21.05(8.97%)d99.99(90.61%) 0.000003374 - 1.876694643 Hartree
87 RY(10)C3 s(1.01%)p0.16(0.16%)d98.19(98.83%) 0.000001690 - 2.295679775 Hartree
88 RY(1)C4 s(0.09%)p99.99(92.67%)d83.68(7.24%) 0.004692627 - 1.263946360 Hartree
89 RY(2)C4 s(0.18%)p99.99(98.79%)d5.55(1.03%) 0.002452040 - 0.718499166 Hartree
90 RY(3)C4 s(0.00%)p1.00(0.01%)d99.99(99.98%) 0.000613736 - 1.945660614 Hartree
91 RY(4)C4 s(0.06%)p99.99(89.71%)d99.99(10.23%) 0.000399559 - 0.708558725 Hartree
92 RY(5)C4 s(89.69%)p0.00(0.09%)d0.11(10.22%) 0.000137898 - 1.136852746 Hartree
93 RY(6)C4 s(8.80%)p0.14(1.23%)d10.23(89.97%) 0.000115613 - 2.226340137 Hartree
94 RY(7)C4 s(98.13%)p0.00(0.03%)d0.02(1.84%) 0.000043155 - 4.215959746 Hartree
95 RY(8)C4 s(0.33%)p21.20(7.03%)d99.99(92.64%) 0.000002999 - 2.147884937 Hartree
96 RY(9)C4 s(2.51%)p0.54(1.37%)d38.22(96.12%) 0.000000281 - 2.283724609 Hartree
97 RY(10)C4 s(0.27%)p34.44(9.25%)d99.99(90.48%) 0.000000975 - 1.768021712 Hartree
98 RY(1)C5 s(0.18%)p99.99(92.24%)d42.23(7.58%) 0.004576218 - 1.268317811 Hartree
99 RY(2)C5 s(0.00%)p1.00(98.92%)d0.01(1.08%) 0.002235182 - 0.715215479 Hartree
100 RY(3)C5 s(0.00%)p1.00(1.52%)d64.88(98.48%) 0.000617978 - 1.920953216 Hartree
101 RY(4)C5 s(0.00%)p1.00(88.51%)d0.13(11.49%) 0.000405505 - 0.726772302 Hartree
102 RY(5)C5 s(0.00%)p1.00(1.15%)d86.06(98.85%) 0.000119403 - 2.349625091 Hartree
103 RY(6)C5 s(97.93%)p0.00(0.08%)d0.02(1.99%) 0.000106868 - 1.004928834 Hartree
104 RY(7)C5 s(98.86%)p0.00(0.01%)d0.01(1.13%) 0.000039421 - 4.214544349 Hartree
105 RY(8)C5 s(0.14%)p52.20(7.45%)d99.99(92.41%) 0.000002974 - 2.143570890 Hartree
106 RY(9)C5 s(0.60%)p12.60(7.52%)d99.99(91.88%) 0.000000513 - 1.878162285 Hartree
107 RY(10)C5 s(2.36%)p1.18(2.79%)d40.18(94.85%) 0.000000187 - 2.164737068 Hartree
108 RY(1)C6 s(0.09%)p99.99(92.67%)d83.70(7.24%) 0.004692635 - 1.263947004 Hartree
109 RY(2)C6 s(0.18%)p99.99(98.79%)d5.55(1.03%) 0.002452061 - 0.718502617 Hartree
110 RY(3)C6 s(0.01%)p99.99(4.99%)d99.99(95.00%) 0.000624116 - 1.877843824 Hartree
111 RY(4)C6 s(0.05%)p99.99(84.75%)d99.99(15.20%) 0.000391520 - 0.776214063 Hartree
112 RY(5)C6 s(89.69%)p0.00(0.09%)d0.11(10.22%) 0.000137899 - 1.136846592 Hartree
113 RY(6)C6 s(8.80%)p0.14(1.23%)d10.23(89.97%) 0.000115613 - 2.226331961 Hartree
114 RY(7)C6 s(98.13%)p0.00(0.03%)d0.02(1.84%) 0.000043155 - 4.215958618 Hartree
115 RY(8)C6 s(0.33%)p21.20(7.03%)d99.99(92.64%) 0.000002999 - 2.147888044 Hartree
116 RY(9)C6 s(2.51%)p0.54(1.37%)d38.22(96.12%) 0.000000281 - 2.283715681 Hartree
117 RY(10)C6 s(0.27%)p34.40(9.24%)d99.99(90.49%) 0.000000975 - 1.768114600 Hartree
118 RY(1)C7 s(0.12%)p99.99(93.24%)d56.98(6.65%) 0.004812534 - 1.254157851 Hartree
119 RY(2)C7 s(0.81%)p99.99(96.42%)d3.44(2.78%) 0.002237510 - 0.792415409 Hartree
120 RY(3)C7 s(0.01%)p1.00(4.06%)d23.60(95.93%) 0.000627050 - 1.892406192 Hartree
121 RY(4)C7 s(3.37%)p25.24(84.94%)d3.48(11.70%) 0.000487285 - 0.757728120 Hartree
122 RY(5)C7 s(87.81%)p0.05(4.09%)d0.09(8.10%) 0.000172894 - 1.097070352 Hartree
123 RY(6)C7 s(10.65%)p0.17(1.86%)d8.21(87.49%) 0.000086005 - 2.376348020 Hartree
124 RY(7)C7 s(86.73%)p0.01(0.90%)d0.14(12.37%) 0.000034125 - 3.873868287 Hartree
125 RY(8)C7 s(9.15%)p0.61(5.54%)d9.33(85.32%) 0.000011250 - 2.315274964 Hartree
126 RY(9)C7 s(0.43%)p21.05(8.97%)d99.99(90.60%) 0.000003375 - 1.876693658 Hartree
127 RY(10)C7 s(1.01%)p0.16(0.16%)d98.18(98.83%) 0.000001690 - 2.295692194 Hartree
128 RY(1)H8 s(100.00%) 0.000979151 - 0.587348428 Hartree
129 RY(1)H9 s(100.00%) 0.000781146 - 0.578239444 Hartree
130 RY(1)H10 s(100.00%) 0.000750626 - 0.578148523 Hartree
131 RY(1)H11 s(100.00%) 0.000781146 - 0.578239444 Hartree
132 RY(1)H12 s(100.00%) 0.000979151 - 0.587348428 Hartree
133 RY(1)N13 s(0.00%)p1.00(98.65%)d0.01(1.35%) 0.004581801 - 0.808969136 Hartree
134 RY(2)N13 s(30.01%)p1.95(58.59%)d0.38(11.40%) 0.003904763 - 0.968708003 Hartree
135 RY(3)N13 s(0.69%)p99.99(86.47%)d18.69(12.85%) 0.001379150 - 1.205353833 Hartree
136 RY(4)N13 s(64.63%)p0.51(33.05%)d0.04(2.32%) 0.000568470 - 1.469244291 Hartree
137 RY(5)N13 s(0.00%)p1.00(0.18%)d99.99(99.82%) 0.000300172 - 2.011318820 Hartree
138 RY(6)N13 s(49.80%)p0.12(5.92%)d0.89(44.28%) 0.000032566 - 2.985207983 Hartree
139 RY(7)N13 s(6.05%)p1.26(7.63%)d14.26(86.32%) 0.000021159 - 2.386799481 Hartree
140 RY(8)N13 s(0.00%)p1.00(1.38%)d71.48(98.62%) 0.000002314 - 1.939225089 Hartree
141 RY(9)N13 s(42.07%)p0.19(8.13%)d1.18(49.80%) 0.000000631 - 2.835961903 Hartree
142 RY(10)N13 s(6.71%)p0.11(0.74%)d13.79(92.55%) 0.000001183 - 1.973956287 Hartree
143 RY(1)N14 s(5.87%)p15.48(90.84%)d0.56(3.29%) 0.011604663 - 1.129974527 Hartree
144 RY(2)N14 s(0.00%)p1.00(0.34%)d99.99(99.66%) 0.008126445 - 2.185069105 Hartree
145 RY(3)N14 s(11.31%)p3.20(36.25%)d4.63(52.43%) 0.006007242 - 1.562646733 Hartree
146 RY(4)N14 s(20.66%)p1.89(39.14%)d1.95(40.20%) 0.001708860 - 1.831889707 Hartree
147 RY(5)N14 s(0.00%)p1.00(93.95%)d0.06(6.05%) 0.000165184 - 0.783467524 Hartree
148 RY(6)N14 s(76.32%)p0.11(8.43%)d0.20(15.25%) 0.000127018 - 2.551572223 Hartree
149 RY(7)N14 s(58.15%)p0.42(24.68%)d0.30(17.17%) 0.000057664 - 1.918228284 Hartree
150 RY(8)N14 s(0.00%)p1.00(5.90%)d15.93(94.10%) 0.000001003 - 1.600408642 Hartree
151 RY(9)N14 s(24.91%)p0.00(0.06%)d3.01(75.04%) 0.000001491 - 2.895078667 Hartree
152 RY(10)N14 s(2.89%)p0.27(0.78%)d33.39(96.34%) 0.000000205 - 1.717174750 Hartree
153 RY(1)N15 s(0.00%)p1.00(95.69%)d0.04(4.31%) 0.005446469 - 0.746598180 Hartree
154 RY(2)N15 s(5.53%)p16.50(91.33%)d0.57(3.13%) 0.002586720 - 0.782720311 Hartree
155 RY(3)N15 s(65.60%)p0.51(33.22%)d0.02(1.18%) 0.000977499 - 1.381375315 Hartree
156 RY(4)N15 s(42.81%)p0.42(17.95%)d0.92(39.24%) 0.000012691 - 1.939204193 Hartree
157 RY(5)N15 s(50.13%)p0.82(41.04%)d0.18(8.83%) 0.000004848 - 2.071912802 Hartree
158 RY(6)N15 s(30.48%)p0.15(4.67%)d2.13(64.86%) 0.000000701 - 2.253650250 Hartree
159 RY(7)N15 s(0.00%)p1.00(4.22%)d22.69(95.78%) 0.000001341 - 2.017368636 Hartree
160 RY(8)N15 s(0.00%)p1.00(0.47%)d99.99(99.53%) 0.000000002 - 1.767710741 Hartree
161 RY(9)N15 s(2.83%)p2.80(7.91%)d31.60(89.27%) 0.000000418 - 2.027207520 Hartree
162 RY(10)N15 s(2.35%)p2.12(4.97%)d39.47(92.68%) 0.000000014 - 1.839105222 Hartree
163 RY(1)H16 s(100.00%) 0.001944648 - 0.642519674 Hartree
164 RY(1)H17 s(100.00%) 0.001944648 - 0.642519674 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 471 1.999993920 - -10.240302990 Hartree
2 CR(1)C2 472 1.999995913 - -10.203165619 Hartree
3 CR(1)C3 473 1.999996387 - -10.194637924 Hartree
4 CR(1)C4 474 1.999996348 - -10.193817864 Hartree
5 CR(1)C5 475 1.999996361 - -10.194111541 Hartree
6 CR(1)C6 476 1.999996348 - -10.193817864 Hartree
7 CR(1)C7 477 1.999996387 - -10.194637924 Hartree
8 CR(1)N13 478 1.999996693 - -14.384184014 Hartree
9 CR(1)N14 479 1.999999707 - -14.515078710 Hartree
10 CR(1)N15 480 1.999995815 - -14.407662989 Hartree
11 LP(1)N13 481 1.798377376 - -0.387738384 Hartree
12 LP(2)N13 482 1.473129620 - -0.218679589 Hartree
13 LP(1)N15 483 1.973140221 - -0.494858487 Hartree
14 BD(1)C1-C2 484, 485 1.977360331 - -0.551598263 Hartree
15 BD(1)C1-N13 486, 487 1.919711102 - -0.606200694 Hartree
16 BD(1)C1-H16 488, 489 1.982261161 - -0.491998269 Hartree
17 BD(1)C1-H17 490, 491 1.982261161 - -0.491998269 Hartree
18 BD(1)C2-C3 492, 493 1.976882868 - -0.584893195 Hartree
19 BD(2)C2-C3 494, 495 1.656351263 - -0.245799387 Hartree
20 BD(1)C2-C7 496, 497 1.976881680 - -0.584897186 Hartree
21 BD(1)C3-C4 498, 499 1.980391043 - -0.583676716 Hartree
22 BD(1)C3-H12 500, 501 1.982782433 - -0.483435015 Hartree
23 BD(1)C4-C5 502, 503 1.981694729 - -0.583673430 Hartree
24 BD(2)C4-C5 504, 505 1.656866976 - -0.245649758 Hartree
25 BD(1)C4-H11 506, 507 1.983308877 - -0.483198437 Hartree
26 BD(1)C5-C6 508, 509 1.981694263 - -0.583674121 Hartree
27 BD(1)C5-H10 510, 511 1.983432196 - -0.483536038 Hartree
28 BD(1)C6-C7 512, 513 1.980391422 - -0.583676641 Hartree
29 BD(2)C6-C7 514, 515 1.661143055 - -0.246290558 Hartree
30 BD(1)C6-H9 516, 517 1.983308943 - -0.483198473 Hartree
31 BD(1)C7-H8 518, 519 1.982783452 - -0.483435506 Hartree
32 BD(1)N13-N14 520, 521 1.993050486 - -0.940682704 Hartree
33 BD(1)N14-N15 522, 523 1.997877773 - -0.993093272 Hartree
34 BD(2)N14-N15 524, 525 1.995802650 - -0.453999497 Hartree
35 BD(3)N14-N15 526, 527 1.987059180 - -0.490204128 Hartree
36 BD*(1)C1-C2 0.020632799 - 0.416646853 Hartree
37 BD*(1)C1-N13 0.038345460 - 0.295194755 Hartree
38 BD*(1)C1-H16 0.017516805 - 0.446139681 Hartree
39 BD*(1)C1-H17 0.017516805 - 0.446139681 Hartree
40 BD*(1)C2-C3 0.021770577 - 0.577615254 Hartree
41 BD*(2)C2-C3 0.351368805 β 0.037026874 Hartree
42 BD*(1)C2-C7 0.021766624 β 0.577621842 Hartree
43 BD*(1)C3-C4 0.013324675 β 0.583397070 Hartree
44 BD*(1)C3-H12 0.012368616 β 0.477949750 Hartree
45 BD*(1)C4-C5 0.014463803 β 0.580318268 Hartree
46 BD*(2)C4-C5 0.328167922 β 0.034801646 Hartree
47 BD*(1)C4-H11 0.011730402 β 0.484230494 Hartree
48 BD*(1)C5-C6 0.014462873 β 0.580319548 Hartree
49 BD*(1)C5-H10 0.011860540 β 0.484746780 Hartree
50 BD*(1)C6-C7 0.013324882 β 0.583396908 Hartree
51 BD*(2)C6-C7 0.323035371 β 0.035122185 Hartree
52 BD*(1)C6-H9 0.011730295 β 0.484230563 Hartree
53 BD*(1)C7-H8 0.012368787 β 0.477949806 Hartree
54 BD*(1)N13-N14 0.026345467 β 0.545949841 Hartree
55 BD*(1)N14-N15 0.034119232 β 0.702917639 Hartree
56 BD*(2)N14-N15 0.502172034 β -0.025157769 Hartree
57 BD*(3)N14-N15 0.213780394 β 0.033105525 Hartree
58 RY(1)C1 528 0.003733217 β 0.988968050 Hartree
59 RY(2)C1 529 0.002821599 β 1.160461313 Hartree
60 RY(3)C1 530 0.001248967 β 0.718239000 Hartree
61 RY(4)C1 531 0.000872201 β 1.969012587 Hartree
62 RY(5)C1 532 0.000481351 β 2.084220636 Hartree
63 RY(6)C1 533 0.000129640 β 0.960599163 Hartree
64 RY(7)C1 534 0.000038718 β 2.711758568 Hartree
65 RY(8)C1 535 0.000019682 β 2.020341450 Hartree
66 RY(9)C1 536 0.000014016 β 3.052639539 Hartree
67 RY(10)C1 537 0.000005750 β 2.517533205 Hartree
68 RY(1)C2 538 0.005072810 β 1.291303402 Hartree
69 RY(2)C2 539 0.003476151 β 1.019354296 Hartree
70 RY(3)C2 540 0.002794563 β 0.810255435 Hartree
71 RY(4)C2 541 0.000694788 β 1.937781002 Hartree
72 RY(5)C2 542 0.000292974 β 1.513599504 Hartree
73 RY(6)C2 543 0.000215863 β 2.350223026 Hartree
74 RY(7)C2 544 0.000119530 β 1.855486944 Hartree
75 RY(8)C2 545 0.000058747 β 3.835665663 Hartree
76 RY(9)C2 546 0.000033293 β 2.243005051 Hartree
77 RY(10)C2 547 0.000015482 β 2.429151416 Hartree
78 RY(1)C3 548 0.004812711 β 1.254106693 Hartree
79 RY(2)C3 549 0.002237565 β 0.792321367 Hartree
80 RY(3)C3 550 0.000675912 β 1.676192154 Hartree
81 RY(4)C3 551 0.000462811 β 0.972824101 Hartree
82 RY(5)C3 552 0.000172608 β 1.098005984 Hartree
83 RY(6)C3 553 0.000086005 β 2.376355048 Hartree
84 RY(7)C3 554 0.000034123 β 3.873999211 Hartree
85 RY(8)C3 555 0.000011247 β 2.315224170 Hartree
86 RY(9)C3 556 0.000003374 β 1.876694643 Hartree
87 RY(10)C3 557 0.000001690 β 2.295679775 Hartree
88 RY(1)C4 558 0.004692627 β 1.263946360 Hartree
89 RY(2)C4 559 0.002452040 β 0.718499166 Hartree
90 RY(3)C4 560 0.000613736 β 1.945660614 Hartree
91 RY(4)C4 561 0.000399559 β 0.708558725 Hartree
92 RY(5)C4 562 0.000137898 β 1.136852746 Hartree
93 RY(6)C4 563 0.000115613 β 2.226340137 Hartree
94 RY(7)C4 564 0.000043155 β 4.215959746 Hartree
95 RY(8)C4 565 0.000002999 β 2.147884937 Hartree
96 RY(9)C4 566 0.000000281 β 2.283724609 Hartree
97 RY(10)C4 567 0.000000975 β 1.768021712 Hartree
98 RY(1)C5 568 0.004576218 β 1.268317811 Hartree
99 RY(2)C5 569 0.002235182 β 0.715215479 Hartree
100 RY(3)C5 570 0.000617978 β 1.920953216 Hartree
101 RY(4)C5 571 0.000405505 β 0.726772302 Hartree
102 RY(5)C5 572 0.000119403 β 2.349625091 Hartree
103 RY(6)C5 573 0.000106868 β 1.004928834 Hartree
104 RY(7)C5 574 0.000039421 β 4.214544349 Hartree
105 RY(8)C5 575 0.000002974 β 2.143570890 Hartree
106 RY(9)C5 576 0.000000513 β 1.878162285 Hartree
107 RY(10)C5 577 0.000000187 β 2.164737068 Hartree
108 RY(1)C6 578 0.004692635 β 1.263947004 Hartree
109 RY(2)C6 579 0.002452061 β 0.718502617 Hartree
110 RY(3)C6 580 0.000624116 β 1.877843824 Hartree
111 RY(4)C6 581 0.000391520 β 0.776214063 Hartree
112 RY(5)C6 582 0.000137899 β 1.136846592 Hartree
113 RY(6)C6 583 0.000115613 β 2.226331961 Hartree
114 RY(7)C6 584 0.000043155 β 4.215958618 Hartree
115 RY(8)C6 585 0.000002999 β 2.147888044 Hartree
116 RY(9)C6 586 0.000000281 β 2.283715681 Hartree
117 RY(10)C6 587 0.000000975 β 1.768114600 Hartree
118 RY(1)C7 588 0.004812534 β 1.254157851 Hartree
119 RY(2)C7 589 0.002237510 β 0.792415409 Hartree
120 RY(3)C7 590 0.000627050 β 1.892406192 Hartree
121 RY(4)C7 591 0.000487285 β 0.757728120 Hartree
122 RY(5)C7 592 0.000172894 β 1.097070352 Hartree
123 RY(6)C7 593 0.000086005 β 2.376348020 Hartree
124 RY(7)C7 594 0.000034125 β 3.873868287 Hartree
125 RY(8)C7 595 0.000011250 β 2.315274964 Hartree
126 RY(9)C7 596 0.000003375 β 1.876693658 Hartree
127 RY(10)C7 597 0.000001690 β 2.295692194 Hartree
128 RY(1)H8 598 0.000979151 β 0.587348428 Hartree
129 RY(1)H9 599 0.000781146 β 0.578239444 Hartree
130 RY(1)H10 600 0.000750626 β 0.578148523 Hartree
131 RY(1)H11 601 0.000781146 β 0.578239444 Hartree
132 RY(1)H12 602 0.000979151 β 0.587348428 Hartree
133 RY(1)N13 603 0.004581801 β 0.808969136 Hartree
134 RY(2)N13 604 0.003904763 β 0.968708003 Hartree
135 RY(3)N13 605 0.001379150 β 1.205353833 Hartree
136 RY(4)N13 606 0.000568470 β 1.469244291 Hartree
137 RY(5)N13 607 0.000300172 β 2.011318820 Hartree
138 RY(6)N13 608 0.000032566 β 2.985207983 Hartree
139 RY(7)N13 609 0.000021159 β 2.386799481 Hartree
140 RY(8)N13 610 0.000002314 β 1.939225089 Hartree
141 RY(9)N13 611 0.000000631 β 2.835961903 Hartree
142 RY(10)N13 612 0.000001183 β 1.973956287 Hartree
143 RY(1)N14 613 0.011604663 β 1.129974527 Hartree
144 RY(2)N14 614 0.008126445 β 2.185069105 Hartree
145 RY(3)N14 615 0.006007242 β 1.562646733 Hartree
146 RY(4)N14 616 0.001708860 β 1.831889707 Hartree
147 RY(5)N14 617 0.000165184 β 0.783467524 Hartree
148 RY(6)N14 618 0.000127018 β 2.551572223 Hartree
149 RY(7)N14 619 0.000057664 β 1.918228284 Hartree
150 RY(8)N14 620 0.000001003 β 1.600408642 Hartree
151 RY(9)N14 621 0.000001491 β 2.895078667 Hartree
152 RY(10)N14 622 0.000000205 β 1.717174750 Hartree
153 RY(1)N15 623 0.005446469 β 0.746598180 Hartree
154 RY(2)N15 624 0.002586720 β 0.782720311 Hartree
155 RY(3)N15 625 0.000977499 β 1.381375315 Hartree
156 RY(4)N15 626 0.000012691 β 1.939204193 Hartree
157 RY(5)N15 627 0.000004848 β 2.071912802 Hartree
158 RY(6)N15 628 0.000000701 β 2.253650250 Hartree
159 RY(7)N15 629 0.000001341 β 2.017368636 Hartree
160 RY(8)N15 630 0.000000002 β 1.767710741 Hartree
161 RY(9)N15 631 0.000000418 β 2.027207520 Hartree
162 RY(10)N15 632 0.000000014 β 1.839105222 Hartree
163 RY(1)H16 633 0.001944648 β 0.642519674 Hartree
164 RY(1)H17 634 0.001944648 β 0.642519674 Hartree

Quote

GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER