WebMO Job Summary

514819: C10H15ON3 1-[3-(aminomethyl)-2-pyridinyl]-3-Pyrrolidinol, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C10H15N3O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -629.545807732 Hartree
Dipole Moment 1.2655 Debye
Server batch (527859)
CPU time 1011 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.0955896 0.03654493536
b 0.4772725 0.01592009696
c 0.3736047 0.01246211137

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.14829 Ha
2 - 2 - -14.34001 Ha
3 - 2 - -14.31585 Ha
4 - 2 - -14.30916 Ha
5 - 2 - -10.24504 Ha
6 - 2 - -10.24295 Ha
7 - 2 - -10.21551 Ha
8 - 2 - -10.21228 Ha
9 - 2 - -10.20751 Ha
10 - 2 - -10.20369 Ha
11 - 2 - -10.19232 Ha
12 - 2 - -10.18893 Ha
13 - 2 - -10.18878 Ha
14 - 2 - -10.17763 Ha
15 - 2 - -1.02367 Ha
16 - 2 - -0.95913 Ha
17 - 2 - -0.90248 Ha
18 - 2 - -0.88346 Ha
19 - 2 - -0.78869 Ha
20 - 2 - -0.78755 Ha
21 - 2 - -0.73279 Ha
22 - 2 - -0.72964 Ha
23 - 2 - -0.66945 Ha
24 - 2 - -0.63228 Ha
25 - 2 - -0.60221 Ha
26 - 2 - -0.58339 Ha
27 - 2 - -0.57402 Ha
28 - 2 - -0.52701 Ha
29 - 2 - -0.51931 Ha
30 - 2 - -0.49682 Ha
31 - 2 - -0.48434 Ha
32 - 2 - -0.47404 Ha
33 - 2 - -0.46973 Ha
34 - 2 - -0.43846 Ha
35 - 2 - -0.42642 Ha
36 - 2 - -0.42056 Ha
37 - 2 - -0.40916 Ha
38 - 2 - -0.40149 Ha
39 - 2 - -0.39116 Ha
40 - 2 - -0.3889 Ha
41 - 2 - -0.37692 Ha
42 - 2 - -0.36484 Ha
43 - 2 - -0.36017 Ha
44 - 2 - -0.35729 Ha
45 - 2 - -0.3531 Ha
46 - 2 - -0.32469 Ha
47 - 2 - -0.28129 Ha
48 - 2 - -0.27264 Ha
49 - 2 - -0.26138 Ha
50 - 2 - -0.25053 Ha
51 - 2 - -0.23179 Ha
52 - 2 - -0.19512 Ha
53 - 0 - -0.00402 Ha
54 - 0 - 0.0104 Ha
55 - 0 - 0.0656 Ha
56 - 0 - 0.07992 Ha
57 - 0 - 0.10151 Ha
58 - 0 - 0.11391 Ha
59 - 0 - 0.12156 Ha
60 - 0 - 0.13453 Ha
61 - 0 - 0.13624 Ha
62 - 0 - 0.1489 Ha
63 - 0 - 0.15555 Ha
64 - 0 - 0.15738 Ha
65 - 0 - 0.1678 Ha
66 - 0 - 0.17497 Ha
67 - 0 - 0.17672 Ha
68 - 0 - 0.18472 Ha
69 - 0 - 0.19449 Ha
70 - 0 - 0.19599 Ha
71 - 0 - 0.20607 Ha
72 - 0 - 0.21858 Ha
73 - 0 - 0.22654 Ha
74 - 0 - 0.2408 Ha
75 - 0 - 0.24197 Ha
76 - 0 - 0.25776 Ha
77 - 0 - 0.27809 Ha
78 - 0 - 0.29064 Ha
79 - 0 - 0.30771 Ha
80 - 0 - 0.31928 Ha
81 - 0 - 0.37316 Ha
82 - 0 - 0.38555 Ha
83 - 0 - 0.39128 Ha
84 - 0 - 0.4655 Ha
85 - 0 - 0.47652 Ha
86 - 0 - 0.51757 Ha
87 - 0 - 0.52865 Ha
88 - 0 - 0.53867 Ha
89 - 0 - 0.54802 Ha
90 - 0 - 0.56785 Ha
91 - 0 - 0.56945 Ha
92 - 0 - 0.57194 Ha
93 - 0 - 0.57457 Ha
94 - 0 - 0.58153 Ha
95 - 0 - 0.60314 Ha
96 - 0 - 0.6115 Ha
97 - 0 - 0.62174 Ha
98 - 0 - 0.62709 Ha
99 - 0 - 0.63739 Ha
100 - 0 - 0.64407 Ha
101 - 0 - 0.65246 Ha
102 - 0 - 0.65576 Ha
103 - 0 - 0.66621 Ha
104 - 0 - 0.68258 Ha
105 - 0 - 0.6939 Ha
106 - 0 - 0.70486 Ha
107 - 0 - 0.72115 Ha
108 - 0 - 0.73783 Ha
109 - 0 - 0.74359 Ha
110 - 0 - 0.74619 Ha
111 - 0 - 0.80148 Ha
112 - 0 - 0.80878 Ha
113 - 0 - 0.82199 Ha
114 - 0 - 0.8307 Ha
115 - 0 - 0.83574 Ha
116 - 0 - 0.84222 Ha
117 - 0 - 0.85147 Ha
118 - 0 - 0.85414 Ha
119 - 0 - 0.86324 Ha
120 - 0 - 0.86827 Ha
121 - 0 - 0.87738 Ha
122 - 0 - 0.89634 Ha
123 - 0 - 0.90257 Ha
124 - 0 - 0.91229 Ha
125 - 0 - 0.91923 Ha
126 - 0 - 0.92237 Ha
127 - 0 - 0.93075 Ha
128 - 0 - 0.93511 Ha
129 - 0 - 0.9591 Ha
130 - 0 - 0.97789 Ha
131 - 0 - 0.98514 Ha
132 - 0 - 0.9918 Ha
133 - 0 - 1.00458 Ha
134 - 0 - 1.01854 Ha
135 - 0 - 1.03116 Ha
136 - 0 - 1.05202 Ha
137 - 0 - 1.06114 Ha
138 - 0 - 1.08508 Ha
139 - 0 - 1.09559 Ha
140 - 0 - 1.13213 Ha
141 - 0 - 1.15614 Ha
142 - 0 - 1.16154 Ha
143 - 0 - 1.19669 Ha
144 - 0 - 1.23721 Ha
145 - 0 - 1.25511 Ha
146 - 0 - 1.28278 Ha
147 - 0 - 1.31014 Ha
148 - 0 - 1.3447 Ha
149 - 0 - 1.36303 Ha
150 - 0 - 1.40138 Ha
151 - 0 - 1.41535 Ha
152 - 0 - 1.43768 Ha
153 - 0 - 1.45339 Ha
154 - 0 - 1.46537 Ha
155 - 0 - 1.50001 Ha
156 - 0 - 1.50458 Ha
157 - 0 - 1.53044 Ha
158 - 0 - 1.55865 Ha
159 - 0 - 1.59157 Ha
160 - 0 - 1.62094 Ha
161 - 0 - 1.62316 Ha
162 - 0 - 1.65089 Ha
163 - 0 - 1.6907 Ha
164 - 0 - 1.71524 Ha
165 - 0 - 1.72923 Ha
166 - 0 - 1.75379 Ha
167 - 0 - 1.77051 Ha
168 - 0 - 1.78383 Ha
169 - 0 - 1.80291 Ha
170 - 0 - 1.82413 Ha
171 - 0 - 1.8421 Ha
172 - 0 - 1.85822 Ha
173 - 0 - 1.87551 Ha
174 - 0 - 1.88762 Ha
175 - 0 - 1.91404 Ha
176 - 0 - 1.9212 Ha
177 - 0 - 1.94721 Ha
178 - 0 - 1.95479 Ha
179 - 0 - 2.00727 Ha
180 - 0 - 2.01412 Ha
181 - 0 - 2.02848 Ha
182 - 0 - 2.06225 Ha
183 - 0 - 2.06942 Ha
184 - 0 - 2.08057 Ha
185 - 0 - 2.10901 Ha
186 - 0 - 2.11496 Ha
187 - 0 - 2.13002 Ha
188 - 0 - 2.16001 Ha
189 - 0 - 2.17678 Ha
190 - 0 - 2.18925 Ha
191 - 0 - 2.20485 Ha
192 - 0 - 2.21323 Ha
193 - 0 - 2.21747 Ha
194 - 0 - 2.24461 Ha
195 - 0 - 2.25946 Ha
196 - 0 - 2.28504 Ha
197 - 0 - 2.31177 Ha
198 - 0 - 2.32398 Ha
199 - 0 - 2.35066 Ha
200 - 0 - 2.37325 Ha
201 - 0 - 2.38142 Ha
202 - 0 - 2.38835 Ha
203 - 0 - 2.40591 Ha
204 - 0 - 2.44706 Ha
205 - 0 - 2.47346 Ha
206 - 0 - 2.48541 Ha
207 - 0 - 2.54072 Ha
208 - 0 - 2.57008 Ha
209 - 0 - 2.57591 Ha
210 - 0 - 2.60245 Ha
211 - 0 - 2.62606 Ha
212 - 0 - 2.66717 Ha
213 - 0 - 2.67461 Ha
214 - 0 - 2.68719 Ha
215 - 0 - 2.70691 Ha
216 - 0 - 2.72777 Ha
217 - 0 - 2.75138 Ha
218 - 0 - 2.77705 Ha
219 - 0 - 2.80544 Ha
220 - 0 - 2.82797 Ha
221 - 0 - 2.88978 Ha
222 - 0 - 2.90256 Ha
223 - 0 - 2.97966 Ha
224 - 0 - 2.98975 Ha
225 - 0 - 3.23978 Ha
226 - 0 - 3.42495 Ha
227 - 0 - 3.77929 Ha
228 - 0 - 3.80213 Ha
229 - 0 - 4.09005 Ha
230 - 0 - 4.10141 Ha
231 - 0 - 4.15613 Ha
232 - 0 - 4.22747 Ha
233 - 0 - 4.25317 Ha
234 - 0 - 4.27948 Ha
235 - 0 - 4.34576 Ha
236 - 0 - 4.40069 Ha
237 - 0 - 4.43819 Ha
238 - 0 - 4.55312 Ha
239 - 0 - 4.61356 Ha
240 - 0 - 4.68559 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.27916  
2 C -0.12091  
3 C 0.42201  
4 N -0.50799  
5 C 0.02872  
6 C -0.30743  
7 C -0.20527  
8 H 0.22792  
9 H 0.23851  
10 H 0.22022  
11 N -0.48436  
12 C -0.27951  
13 C 0.08990  
14 C -0.50177  
15 C -0.25970  
16 H 0.24024  
17 H 0.24606  
18 H 0.24036  
19 H 0.24232  
20 O -0.75968  
21 H 0.47228  
22 H 0.21873  
23 H 0.24690  
24 H 0.23074  
25 N -0.88592  
26 H 0.37400  
27 H 0.37607  
28 H 0.23984  
29 H 0.23688  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994230 - -10.212242364 Hartree
2 C1 Val(2s) 1.013665975 - -0.155441284 Hartree
3 C1 Ryd(3s) 0.001693596 - 1.386987721 Hartree
4 C1 Ryd(4s) 0.000050320 - 4.324223330 Hartree
5 C1 Val(2p) 0.992750589 - -0.058620489 Hartree
6 C1 Ryd(3p) 0.003073823 - 0.781300823 Hartree
7 C1 Val(2p) 1.017700916 - -0.034197422 Hartree
8 C1 Ryd(3p) 0.004055030 - 0.621125598 Hartree
9 C1 Val(2p) 1.238578699 - -0.088453523 Hartree
10 C1 Ryd(3p) 0.001925390 - 0.752797682 Hartree
11 C1 Ryd(3d) 0.001131328 - 2.224666637 Hartree
12 C1 Ryd(3d) 0.001514190 - 2.128019063 Hartree
13 C1 Ryd(3d) 0.000780656 - 1.987683041 Hartree
14 C1 Ryd(3d) 0.001348967 - 2.224239247 Hartree
15 C1 Ryd(3d) 0.000898583 - 2.133230459 Hartree
16 C2 Cor(1s) 1.999996534 - -10.188924491 Hartree
17 C2 Val(2s) 0.904045430 - -0.063602533 Hartree
18 C2 Ryd(3s) 0.000941200 - 1.109378238 Hartree
19 C2 Ryd(4s) 0.000056952 - 4.276785418 Hartree
20 C2 Val(2p) 1.082848887 - -0.007532653 Hartree
21 C2 Ryd(3p) 0.003546407 - 0.977437901 Hartree
22 C2 Val(2p) 1.074640270 - -0.012144590 Hartree
23 C2 Ryd(3p) 0.003541654 - 1.228916862 Hartree
24 C2 Val(2p) 1.046338855 - -0.088115753 Hartree
25 C2 Ryd(3p) 0.001920446 - 0.752871974 Hartree
26 C2 Ryd(3d) 0.000886669 - 2.457321254 Hartree
27 C2 Ryd(3d) 0.000458254 - 2.049321001 Hartree
28 C2 Ryd(3d) 0.000576873 - 1.992097767 Hartree
29 C2 Ryd(3d) 0.000577698 - 2.386738681 Hartree
30 C2 Ryd(3d) 0.000529822 - 2.240971213 Hartree
31 C3 Cor(1s) 1.999996327 - -10.245007092 Hartree
32 C3 Val(2s) 0.790328501 - -0.031065824 Hartree
33 C3 Ryd(3s) 0.002335843 - 1.041656840 Hartree
34 C3 Ryd(4s) 0.000194162 - 4.013936808 Hartree
35 C3 Val(2p) 0.916301553 - 0.029468756 Hartree
36 C3 Ryd(3p) 0.005110920 - 1.000565377 Hartree
37 C3 Val(2p) 0.916026530 - 0.036791055 Hartree
38 C3 Ryd(3p) 0.007278980 - 0.944015007 Hartree
39 C3 Val(2p) 0.931484073 - -0.091580946 Hartree
40 C3 Ryd(3p) 0.002542670 - 0.698924637 Hartree
41 C3 Ryd(3d) 0.001795326 - 2.514235374 Hartree
42 C3 Ryd(3d) 0.001102607 - 2.097668281 Hartree
43 C3 Ryd(3d) 0.001267459 - 2.051424950 Hartree
44 C3 Ryd(3d) 0.001672197 - 2.526176400 Hartree
45 C3 Ryd(3d) 0.000549068 - 2.320526309 Hartree
46 N4 Cor(1s) 1.999998275 - -14.309129729 Hartree
47 N4 Val(2s) 1.364598741 - -0.353502529 Hartree
48 N4 Ryd(3s) 0.000951546 - 2.089681439 Hartree
49 N4 Ryd(4s) 0.000014280 - 3.776817673 Hartree
50 N4 Val(2p) 1.508623660 - -0.154843724 Hartree
51 N4 Ryd(3p) 0.004044509 - 1.202888918 Hartree
52 N4 Val(2p) 1.368063349 - -0.132239097 Hartree
53 N4 Ryd(3p) 0.004171740 - 1.140121022 Hartree
54 N4 Val(2p) 1.247627830 - -0.158169612 Hartree
55 N4 Ryd(3p) 0.001073031 - 0.905569348 Hartree
56 N4 Ryd(3d) 0.001805637 - 2.274792868 Hartree
57 N4 Ryd(3d) 0.001677716 - 1.986584880 Hartree
58 N4 Ryd(3d) 0.001159468 - 1.959195276 Hartree
59 N4 Ryd(3d) 0.002489304 - 2.535558368 Hartree
60 N4 Ryd(3d) 0.001694867 - 2.168246571 Hartree
61 C5 Cor(1s) 1.999996407 - -10.207477115 Hartree
62 C5 Val(2s) 0.931674544 - -0.080507834 Hartree
63 C5 Ryd(3s) 0.001251063 - 1.157037755 Hartree
64 C5 Ryd(4s) 0.000112596 - 3.907501655 Hartree
65 C5 Val(2p) 0.922111719 - 0.042151556 Hartree
66 C5 Ryd(3p) 0.008853299 - 0.639636069 Hartree
67 C5 Val(2p) 1.155996871 - -0.028662974 Hartree
68 C5 Ryd(3p) 0.005426668 - 1.064076265 Hartree
69 C5 Val(2p) 0.938986605 - -0.084743828 Hartree
70 C5 Ryd(3p) 0.001522639 - 0.612893744 Hartree
71 C5 Ryd(3d) 0.001228371 - 2.345278122 Hartree
72 C5 Ryd(3d) 0.001030881 - 2.139911035 Hartree
73 C5 Ryd(3d) 0.000472654 - 1.860371014 Hartree
74 C5 Ryd(3d) 0.001839513 - 2.398781613 Hartree
75 C5 Ryd(3d) 0.000781126 - 2.212869885 Hartree
76 C6 Cor(1s) 1.999996255 - -10.177613016 Hartree
77 C6 Val(2s) 0.974003119 - -0.086099853 Hartree
78 C6 Ryd(3s) 0.000539619 - 1.177033935 Hartree
79 C6 Ryd(4s) 0.000062790 - 4.115239427 Hartree
80 C6 Val(2p) 1.171565163 - -0.033502466 Hartree
81 C6 Ryd(3p) 0.004294946 - 1.043225821 Hartree
82 C6 Val(2p) 1.081335271 - 0.003229801 Hartree
83 C6 Ryd(3p) 0.003768699 - 0.765753912 Hartree
84 C6 Val(2p) 1.067101170 - -0.091023682 Hartree
85 C6 Ryd(3p) 0.001402166 - 0.659403358 Hartree
86 C6 Ryd(3d) 0.000917318 - 2.338337348 Hartree
87 C6 Ryd(3d) 0.000521012 - 1.961058021 Hartree
88 C6 Ryd(3d) 0.000452142 - 1.965736933 Hartree
89 C6 Ryd(3d) 0.000795472 - 2.351584334 Hartree
90 C6 Ryd(3d) 0.000674496 - 2.177369841 Hartree
91 C7 Cor(1s) 1.999996467 - -10.192265868 Hartree
92 C7 Val(2s) 0.955951146 - -0.079626628 Hartree
93 C7 Ryd(3s) 0.000585859 - 1.156200953 Hartree
94 C7 Ryd(4s) 0.000076608 - 4.122546707 Hartree
95 C7 Val(2p) 1.141979098 - -0.027862543 Hartree
96 C7 Ryd(3p) 0.004188217 - 0.959873906 Hartree
97 C7 Val(2p) 1.112131080 - -0.011858312 Hartree
98 C7 Ryd(3p) 0.004215922 - 0.922744675 Hartree
99 C7 Val(2p) 0.981849825 - -0.095738158 Hartree
100 C7 Ryd(3p) 0.000665134 - 0.648531213 Hartree
101 C7 Ryd(3d) 0.001073608 - 2.340530781 Hartree
102 C7 Ryd(3d) 0.000532802 - 1.967165295 Hartree
103 C7 Ryd(3d) 0.000564432 - 1.925334156 Hartree
104 C7 Ryd(3d) 0.000750930 - 2.381609954 Hartree
105 C7 Ryd(3d) 0.000710009 - 2.193192362 Hartree
106 H8 Val(1s) 0.769832350 - 0.098873243 Hartree
107 H8 Ryd(2s) 0.002247453 - 0.626466171 Hartree
108 H9 Val(1s) 0.760600938 - 0.112908974 Hartree
109 H9 Ryd(2s) 0.000884277 - 0.578874836 Hartree
110 H10 Val(1s) 0.778660231 - 0.110378536 Hartree
111 H10 Ryd(2s) 0.001119739 - 0.591477568 Hartree
112 N11 Cor(1s) 1.999999544 - -14.339969422 Hartree
113 N11 Val(2s) 1.221394567 - -0.380571365 Hartree
114 N11 Ryd(3s) 0.001321393 - 1.919380514 Hartree
115 N11 Ryd(4s) 0.000029125 - 3.885275446 Hartree
116 N11 Val(2p) 1.283464467 - -0.175150060 Hartree
117 N11 Ryd(3p) 0.001038431 - 1.265280619 Hartree
118 N11 Val(2p) 1.355633575 - -0.183842722 Hartree
119 N11 Ryd(3p) 0.002917900 - 1.264863981 Hartree
120 N11 Val(2p) 1.609984821 - -0.208117443 Hartree
121 N11 Ryd(3p) 0.004288874 - 1.022128641 Hartree
122 N11 Ryd(3d) 0.000913798 - 2.434137330 Hartree
123 N11 Ryd(3d) 0.000734143 - 2.125898274 Hartree
124 N11 Ryd(3d) 0.000983600 - 2.150748641 Hartree
125 N11 Ryd(3d) 0.000716506 - 2.275613536 Hartree
126 N11 Ryd(3d) 0.000939989 - 2.105724511 Hartree
127 C12 Cor(1s) 1.999994238 - -10.215470352 Hartree
128 C12 Val(2s) 1.033024238 - -0.168473866 Hartree
129 C12 Ryd(3s) 0.001347667 - 1.390253067 Hartree
130 C12 Ryd(4s) 0.000042749 - 4.316762678 Hartree
131 C12 Val(2p) 1.020411977 - -0.066208997 Hartree
132 C12 Ryd(3p) 0.002284322 - 0.778755277 Hartree
133 C12 Val(2p) 1.047097800 - -0.062468215 Hartree
134 C12 Ryd(3p) 0.002408073 - 0.698253088 Hartree
135 C12 Val(2p) 1.163606209 - -0.079028565 Hartree
136 C12 Ryd(3p) 0.003712119 - 0.794647599 Hartree
137 C12 Ryd(3d) 0.000767352 - 2.095004957 Hartree
138 C12 Ryd(3d) 0.000741720 - 2.015658899 Hartree
139 C12 Ryd(3d) 0.001293145 - 2.171497770 Hartree
140 C12 Ryd(3d) 0.001354703 - 2.242899899 Hartree
141 C12 Ryd(3d) 0.001423271 - 2.145043030 Hartree
142 C13 Cor(1s) 1.999993416 - -10.242903826 Hartree
143 C13 Val(2s) 0.963049827 - -0.160293844 Hartree
144 C13 Ryd(3s) 0.002036403 - 1.437603927 Hartree
145 C13 Ryd(4s) 0.000078147 - 4.443951909 Hartree
146 C13 Val(2p) 1.066865852 - -0.074285965 Hartree
147 C13 Ryd(3p) 0.002245978 - 0.719300789 Hartree
148 C13 Val(2p) 1.055710223 - -0.070752444 Hartree
149 C13 Ryd(3p) 0.003481849 - 0.910081164 Hartree
150 C13 Val(2p) 0.804457333 - -0.038650290 Hartree
151 C13 Ryd(3p) 0.005427827 - 0.671356009 Hartree
152 C13 Ryd(3d) 0.001173604 - 2.100718936 Hartree
153 C13 Ryd(3d) 0.000841793 - 1.991828096 Hartree
154 C13 Ryd(3d) 0.001704070 - 2.246517911 Hartree
155 C13 Ryd(3d) 0.001105713 - 2.140758514 Hartree
156 C13 Ryd(3d) 0.001929880 - 2.232292317 Hartree
157 C14 Cor(1s) 1.999994252 - -10.188736606 Hartree
158 C14 Val(2s) 1.055876943 - -0.173677445 Hartree
159 C14 Ryd(3s) 0.000592856 - 1.502939839 Hartree
160 C14 Ryd(4s) 0.000034874 - 4.248858738 Hartree
161 C14 Val(2p) 1.150373811 - -0.071842994 Hartree
162 C14 Ryd(3p) 0.002989194 - 0.710526679 Hartree
163 C14 Val(2p) 1.134658678 - -0.073965733 Hartree
164 C14 Ryd(3p) 0.002572359 - 0.749123145 Hartree
165 C14 Val(2p) 1.148481953 - -0.076697582 Hartree
166 C14 Ryd(3p) 0.002018306 - 0.662724954 Hartree
167 C14 Ryd(3d) 0.001188378 - 2.219149844 Hartree
168 C14 Ryd(3d) 0.000270800 - 1.916336635 Hartree
169 C14 Ryd(3d) 0.001317878 - 2.204292371 Hartree
170 C14 Ryd(3d) 0.000530956 - 1.986940656 Hartree
171 C14 Ryd(3d) 0.000866049 - 2.150406420 Hartree
172 C15 Cor(1s) 1.999994091 - -10.203653472 Hartree
173 C15 Val(2s) 1.028099571 - -0.153096621 Hartree
174 C15 Ryd(3s) 0.001558007 - 1.404637841 Hartree
175 C15 Ryd(4s) 0.000044897 - 4.310956547 Hartree
176 C15 Val(2p) 0.918568431 - -0.033919125 Hartree
177 C15 Ryd(3p) 0.003696987 - 0.751521718 Hartree
178 C15 Val(2p) 1.067022004 - -0.046850887 Hartree
179 C15 Ryd(3p) 0.002054028 - 0.636596413 Hartree
180 C15 Val(2p) 1.229039255 - -0.075288878 Hartree
181 C15 Ryd(3p) 0.004172154 - 0.861333382 Hartree
182 C15 Ryd(3d) 0.001359006 - 2.299105291 Hartree
183 C15 Ryd(3d) 0.000695720 - 1.955355605 Hartree
184 C15 Ryd(3d) 0.001737805 - 2.212100497 Hartree
185 C15 Ryd(3d) 0.000523077 - 2.112005740 Hartree
186 C15 Ryd(3d) 0.001138578 - 2.134258209 Hartree
187 H16 Val(1s) 0.756715056 - 0.124788301 Hartree
188 H16 Ryd(2s) 0.003044600 - 0.698767952 Hartree
189 H17 Val(1s) 0.752735112 - 0.122699832 Hartree
190 H17 Ryd(2s) 0.001201261 - 0.645830360 Hartree
191 H18 Val(1s) 0.758510449 - 0.094267015 Hartree
192 H18 Ryd(2s) 0.001127831 - 0.641692639 Hartree
193 H19 Val(1s) 0.755844179 - 0.097261601 Hartree
194 H19 Ryd(2s) 0.001836932 - 0.655196074 Hartree
195 O20 Cor(1s) 1.999997685 - -19.148254422 Hartree
196 O20 Val(2s) 1.691348510 - -0.723685295 Hartree
197 O20 Ryd(3s) 0.001317923 - 1.757215634 Hartree
198 O20 Ryd(4s) 0.000038840 - 3.639992358 Hartree
199 O20 Val(2p) 1.601563138 - -0.278425793 Hartree
200 O20 Ryd(3p) 0.001815957 - 1.258512156 Hartree
201 O20 Val(2p) 1.807984836 - -0.281145111 Hartree
202 O20 Ryd(3p) 0.001930005 - 1.078372309 Hartree
203 O20 Val(2p) 1.643712518 - -0.282090911 Hartree
204 O20 Ryd(3p) 0.001581928 - 1.083554425 Hartree
205 O20 Ryd(3d) 0.001268137 - 1.971415772 Hartree
206 O20 Ryd(3d) 0.001573407 - 1.975144359 Hartree
207 O20 Ryd(3d) 0.001668954 - 2.181743655 Hartree
208 O20 Ryd(3d) 0.001678166 - 2.107399795 Hartree
209 O20 Ryd(3d) 0.002203930 - 2.222144586 Hartree
210 H21 Val(1s) 0.526009640 - 0.140923997 Hartree
211 H21 Ryd(2s) 0.001710497 - 0.664083176 Hartree
212 H22 Val(1s) 0.779486583 - 0.095616491 Hartree
213 H22 Ryd(2s) 0.001782204 - 0.610771083 Hartree
214 H23 Val(1s) 0.750899215 - 0.104627428 Hartree
215 H23 Ryd(2s) 0.002197076 - 0.689740065 Hartree
216 H24 Val(1s) 0.767576012 - 0.095740781 Hartree
217 H24 Ryd(2s) 0.001685803 - 0.704225421 Hartree
218 N25 Cor(1s) 1.999998491 - -14.315825968 Hartree
219 N25 Val(2s) 1.428086207 - -0.447371623 Hartree
220 N25 Ryd(3s) 0.000227251 - 1.579435762 Hartree
221 N25 Ryd(4s) 0.000020998 - 3.653501519 Hartree
222 N25 Val(2p) 1.293614145 - -0.155630602 Hartree
223 N25 Ryd(3p) 0.002052031 - 0.851717641 Hartree
224 N25 Val(2p) 1.751185454 - -0.209381850 Hartree
225 N25 Ryd(3p) 0.005259638 - 0.842006660 Hartree
226 N25 Val(2p) 1.396153451 - -0.175196572 Hartree
227 N25 Ryd(3p) 0.001919670 - 0.910617070 Hartree
228 N25 Ryd(3d) 0.001967571 - 2.159320683 Hartree
229 N25 Ryd(3d) 0.001391510 - 2.212920831 Hartree
230 N25 Ryd(3d) 0.001677171 - 1.937369095 Hartree
231 N25 Ryd(3d) 0.001291619 - 1.992977911 Hartree
232 N25 Ryd(3d) 0.001072991 - 2.048306106 Hartree
233 H26 Val(1s) 0.624582818 - 0.144907404 Hartree
234 H26 Ryd(2s) 0.001415598 - 0.678292797 Hartree
235 H27 Val(1s) 0.622085014 - 0.146405642 Hartree
236 H27 Ryd(2s) 0.001841204 - 0.664234749 Hartree
237 H28 Val(1s) 0.758310374 - 0.102437680 Hartree
238 H28 Ryd(2s) 0.001854534 - 0.710003042 Hartree
239 H29 Val(1s) 0.761682569 - 0.097419455 Hartree
240 H29 Ryd(2s) 0.001441039 - 0.732346551 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994230 - -10.212242364 Hartree
2 CR(1)C2 s(100.00%) 1.999996534 - -10.188924491 Hartree
3 CR(1)C3 s(100.00%) 1.999996327 - -10.245007092 Hartree
4 CR(1)N4 s(100.00%) 1.999998275 - -14.309129729 Hartree
5 CR(1)C5 s(100.00%) 1.999996407 - -10.207477115 Hartree
6 CR(1)C6 s(100.00%) 1.999996255 - -10.177613016 Hartree
7 CR(1)C7 s(100.00%) 1.999996467 - -10.192265868 Hartree
8 CR(1)N11 s(100.00%) 1.999999544 - -14.339969422 Hartree
9 CR(1)C12 s(100.00%) 1.999994238 - -10.215470352 Hartree
10 CR(1)C13 s(100.00%) 1.999993416 - -10.242903826 Hartree
11 CR(1)C14 s(100.00%) 1.999994252 - -10.188736606 Hartree
12 CR(1)C15 s(100.00%) 1.999994091 - -10.203653472 Hartree
13 CR(1)O20 s(100.00%) 1.999997685 - -19.148254422 Hartree
14 CR(1)N25 s(100.00%) 1.999998491 - -14.315825968 Hartree
15 LP(1)N4 s(28.78%)p2.47(71.10%)d0.00(0.11%) 1.909365274 - -0.274135674 Hartree
16 LP(1)N11 s(5.98%)p15.71(93.99%)d0.01(0.03%) 1.762572210 - -0.235342128 Hartree
17 LP(1)O20 s(49.97%)p1.00(49.96%)d0.00(0.07%) 1.981278103 - -0.514742257 Hartree
18 LP(2)O20 s(0.13%)p99.99(99.76%)d0.78(0.10%) 1.958261185 - -0.291444873 Hartree
19 LP(1)N25 s(20.27%)p3.93(79.63%)d0.00(0.09%) 1.951974207 - -0.270878379 Hartree
20 BD(1)C1(C2) 1s(28.62%)p2.49(71.32%)d0.00(0.06%) 0.983834967 - -0.051905797 Hartree
21 BD(1)C2(C1) 2s(31.96%)p2.13(68.01%)d0.00(0.04%) 1.040930304 - -0.059419044 Hartree
22 BD(1)C1(N25) 1s(24.56%)p3.07(75.34%)d0.00(0.10%) 0.822706985 - -0.032035083 Hartree
23 BD(1)N25(C1) 25s(31.87%)p2.13(68.02%)d0.00(0.10%) 1.178493164 - -0.214754878 Hartree
24 BD(1)C1(H28) 1s(23.39%)p3.27(76.52%)d0.00(0.09%) 1.234412237 - -0.114565866 Hartree
25 BD(1)H28(C1) 28s(100.00%) 0.758297052 - 0.104912482 Hartree
26 BD(1)C1(H29) 1s(23.44%)p3.26(76.47%)d0.00(0.09%) 1.229133348 - -0.115217607 Hartree
27 BD(1)H29(C1) 29s(100.00%) 0.761674618 - 0.099349886 Hartree
28 BD(1)C2(C3) 2s(33.22%)p2.01(66.72%)d0.00(0.06%) 1.014350168 - -0.014612356 Hartree
29 BD(1)C3(C2) 3s(37.95%)p1.63(62.00%)d0.00(0.05%) 1.000233028 - -0.018516701 Hartree
30 BD(1)C2(C7) 2s(34.77%)p1.87(65.18%)d0.00(0.05%) 1.009314934 - 0.005863860 Hartree
31 BD(1)C7(C2) 7s(35.72%)p1.80(64.22%)d0.00(0.07%) 0.984791147 - 0.013979901 Hartree
32 BD(2)C2(C7) 2s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.045611175 - -0.094958406 Hartree
33 BD(2)C7(C2) 7s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.973314524 - -0.100882120 Hartree
34 BD(1)C3(N4) 3s(32.18%)p2.10(67.72%)d0.00(0.10%) 0.832522034 - 0.038816645 Hartree
35 BD(1)N4(C3) 4s(34.91%)p1.86(64.93%)d0.00(0.16%) 1.172402742 - -0.177801106 Hartree
36 BD(2)C3(N4) 3s(0.00%)p1.00(99.90%)d0.00(0.09%) 0.935677040 - -0.097941889 Hartree
37 BD(2)N4(C3) 4s(0.00%)p1.00(99.81%)d0.00(0.19%) 1.224639140 - -0.156429741 Hartree
38 BD(1)C3(N11) 3s(29.72%)p2.36(70.18%)d0.00(0.11%) 0.789393293 - 0.036572353 Hartree
39 BD(1)N11(C3) 11s(35.10%)p1.85(64.82%)d0.00(0.08%) 1.235515201 - -0.228187133 Hartree
40 BD(1)N4(C5) 4s(36.26%)p1.75(63.59%)d0.00(0.16%) 1.193734636 - -0.180559230 Hartree
41 BD(1)C5(N4) 5s(31.64%)p2.16(68.24%)d0.00(0.12%) 0.802592795 - 0.065809242 Hartree
42 BD(1)C5(C6) 5s(38.45%)p1.60(61.49%)d0.00(0.06%) 0.990084435 - 0.009333076 Hartree
43 BD(1)C6(C5) 6s(34.80%)p1.87(65.13%)d0.00(0.07%) 1.020895229 - 0.003029260 Hartree
44 BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.938769033 - -0.096321152 Hartree
45 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.058440931 - -0.097674881 Hartree
46 BD(1)C5(H10) 5s(29.86%)p2.35(70.06%)d0.00(0.08%) 1.225541670 - -0.104047993 Hartree
47 BD(1)H10(C5) 10s(100.00%) 0.778650563 - 0.112292563 Hartree
48 BD(1)C6(C7) 6s(34.88%)p1.86(65.05%)d0.00(0.07%) 0.985375141 - 0.012706647 Hartree
49 BD(1)C7(C6) 7s(35.73%)p1.80(64.21%)d0.00(0.06%) 1.008191953 - 0.000644916 Hartree
50 BD(1)C6(H9) 6s(30.24%)p2.30(69.69%)d0.00(0.07%) 1.235172515 - -0.107582189 Hartree
51 BD(1)H9(C6) 9s(100.00%) 0.760598580 - 0.113860306 Hartree
52 BD(1)C7(H8) 7s(28.48%)p2.51(71.45%)d0.00(0.08%) 1.230079194 - -0.112277158 Hartree
53 BD(1)H8(C7) 8s(100.00%) 0.769819066 - 0.101144293 Hartree
54 BD(1)N11(C12) 11s(28.96%)p2.45(70.98%)d0.00(0.06%) 1.231024049 - -0.240567143 Hartree
55 BD(1)C12(N11) 12s(22.74%)p3.39(77.12%)d0.01(0.14%) 0.772872371 - -0.024534516 Hartree
56 BD(1)N11(C15) 11s(29.87%)p2.35(70.07%)d0.00(0.06%) 1.244950055 - -0.237936552 Hartree
57 BD(1)C15(N11) 15s(22.09%)p3.52(77.76%)d0.01(0.14%) 0.762255703 - -0.008075649 Hartree
58 BD(1)C12(C13) 12s(27.22%)p2.67(72.72%)d0.00(0.06%) 1.009703144 - -0.077163304 Hartree
59 BD(1)C13(C12) 13s(26.35%)p2.79(73.59%)d0.00(0.07%) 0.990823384 - -0.075970217 Hartree
60 BD(1)C12(H23) 12s(25.15%)p2.97(74.76%)d0.00(0.08%) 1.251164291 - -0.126484617 Hartree
61 BD(1)H23(C12) 23s(100.00%) 0.750882080 - 0.107424803 Hartree
62 BD(1)C12(H24) 12s(24.94%)p3.01(74.97%)d0.00(0.09%) 1.236089252 - -0.123477560 Hartree
63 BD(1)H24(C12) 24s(100.00%) 0.767565595 - 0.097906206 Hartree
64 BD(1)C13(C14) 13s(27.51%)p2.63(72.43%)d0.00(0.06%) 0.997863690 - -0.077436884 Hartree
65 BD(1)C14(C13) 14s(25.76%)p2.88(74.19%)d0.00(0.06%) 1.014920480 - -0.076436262 Hartree
66 BD(1)C13(O20) 13s(19.87%)p4.02(79.94%)d0.01(0.19%) 0.674001184 - -0.040279810 Hartree
67 BD(1)O20(C13) 20s(30.33%)p2.29(69.53%)d0.00(0.14%) 1.346484609 - -0.383401052 Hartree
68 BD(1)C13(H22) 13s(26.27%)p2.80(73.63%)d0.00(0.09%) 1.235174452 - -0.128939379 Hartree
69 BD(1)H22(C13) 22s(100.00%) 0.779464829 - 0.098589253 Hartree
70 BD(1)C14(C15) 14s(26.48%)p2.77(73.47%)d0.00(0.06%) 1.010001123 - -0.067348306 Hartree
71 BD(1)C15(C14) 15s(26.97%)p2.71(72.97%)d0.00(0.07%) 0.986157353 - -0.056002970 Hartree
72 BD(1)C14(H18) 14s(24.22%)p3.13(75.70%)d0.00(0.08%) 1.233473323 - -0.118935752 Hartree
73 BD(1)H18(C14) 18s(100.00%) 0.758509104 - 0.095040658 Hartree
74 BD(1)C14(H19) 14s(23.46%)p3.26(76.45%)d0.00(0.09%) 1.236850870 - -0.117766315 Hartree
75 BD(1)H19(C14) 19s(100.00%) 0.755838132 - 0.098916899 Hartree
76 BD(1)C15(H16) 15s(25.48%)p2.92(74.44%)d0.00(0.09%) 1.254335779 - -0.110754801 Hartree
77 BD(1)H16(C15) 16s(100.00%) 0.756675770 - 0.129030327 Hartree
78 BD(1)C15(H17) 15s(25.49%)p2.92(74.43%)d0.00(0.08%) 1.245996969 - -0.109072816 Hartree
79 BD(1)H17(C15) 17s(100.00%) 0.752728791 - 0.124396033 Hartree
80 BD(1)O20(H21) 20s(19.55%)p4.11(80.25%)d0.01(0.20%) 1.469866513 - -0.376670249 Hartree
81 BD(1)H21(O20) 21s(100.00%) 0.526001313 - 0.143601537 Hartree
82 BD(1)N25(H26) 25s(23.77%)p3.20(76.08%)d0.01(0.15%) 1.373935998 - -0.246773152 Hartree
83 BD(1)H26(N25) 26s(100.00%) 0.624576558 - 0.146978052 Hartree
84 BD(1)N25(H27) 25s(24.00%)p3.16(75.85%)d0.01(0.14%) 1.378131518 - -0.247910875 Hartree
85 BD(1)H27(N25) 27s(100.00%) 0.622073786 - 0.149171893 Hartree
86 RY(1)C1 s(1.85%)p46.47(86.15%)d6.47(12.00%) 0.003938458 - 0.968293635 Hartree
87 RY(2)C1 s(0.16%)p99.99(80.17%)d99.99(19.67%) 0.002001896 - 1.096126411 Hartree
88 RY(3)C1 s(0.56%)p99.99(81.52%)d31.85(17.92%) 0.001553694 - 0.972353799 Hartree
89 RY(4)C1 s(0.11%)p99.99(14.23%)d99.99(85.66%) 0.000936327 - 1.981801526 Hartree
90 RY(5)C1 s(0.94%)p1.58(1.49%)d99.99(97.56%) 0.000377708 - 1.973558741 Hartree
91 RY(6)C1 s(87.49%)p0.02(2.17%)d0.12(10.34%) 0.000190481 - 1.400297980 Hartree
92 RY(7)C1 s(4.54%)p5.00(22.71%)d16.03(72.75%) 0.000043836 - 1.832556640 Hartree
93 RY(8)C1 s(85.36%)p0.02(1.55%)d0.15(13.09%) 0.000024082 - 3.963887967 Hartree
94 RY(9)C1 s(10.14%)p0.46(4.64%)d8.40(85.22%) 0.000009929 - 2.243902514 Hartree
95 RY(10)C1 s(8.83%)p0.65(5.72%)d9.68(85.46%) 0.000004113 - 2.108506026 Hartree
96 RY(1)C2 s(3.53%)p25.33(89.54%)d1.96(6.92%) 0.003882032 - 1.318643036 Hartree
97 RY(2)C2 s(0.21%)p99.99(98.48%)d6.32(1.32%) 0.003171283 - 1.036090411 Hartree
98 RY(3)C2 s(0.77%)p99.99(88.64%)d13.77(10.59%) 0.001986180 - 0.917212254 Hartree
99 RY(4)C2 s(88.11%)p0.04(3.65%)d0.09(8.25%) 0.000773701 - 1.203163822 Hartree
100 RY(5)C2 s(0.36%)p4.35(1.57%)d99.99(98.07%) 0.000457227 - 1.934254201 Hartree
101 RY(6)C2 s(6.77%)p0.37(2.52%)d13.40(90.71%) 0.000170590 - 2.220696983 Hartree
102 RY(7)C2 s(2.54%)p3.18(8.09%)d35.17(89.37%) 0.000127944 - 2.033183201 Hartree
103 RY(8)C2 s(3.15%)p2.28(7.19%)d28.49(89.67%) 0.000084885 - 2.339628231 Hartree
104 RY(9)C2 s(93.55%)p0.00(0.43%)d0.06(6.02%) 0.000044695 - 4.149394703 Hartree
105 RY(10)C2 s(1.07%)p0.04(0.04%)d92.14(98.89%) 0.000004300 - 2.311303885 Hartree
106 RY(1)C3 s(8.92%)p9.50(84.77%)d0.71(6.31%) 0.008417437 - 0.960423275 Hartree
107 RY(2)C3 s(6.21%)p13.25(82.25%)d1.86(11.54%) 0.004475363 - 1.251829941 Hartree
108 RY(3)C3 s(13.13%)p2.39(31.36%)d4.23(55.51%) 0.002779471 - 1.519494704 Hartree
109 RY(4)C3 s(15.60%)p1.06(16.51%)d4.35(67.88%) 0.001685910 - 1.983047078 Hartree
110 RY(5)C3 s(7.65%)p7.31(55.91%)d4.77(36.45%) 0.001323000 - 1.276292230 Hartree
111 RY(6)C3 s(3.40%)p4.78(16.26%)d23.64(80.34%) 0.000930064 - 1.848434324 Hartree
112 RY(7)C3 s(58.02%)p0.00(0.23%)d0.72(41.75%) 0.000326310 - 1.980730239 Hartree
113 RY(8)C3 s(20.33%)p0.43(8.80%)d3.49(70.87%) 0.000133005 - 2.522585971 Hartree
114 RY(9)C3 s(66.62%)p0.06(3.88%)d0.44(29.51%) 0.000085999 - 3.475833102 Hartree
115 RY(10)C3 s(0.27%)p0.87(0.24%)d99.99(99.49%) 0.000007936 - 2.375141753 Hartree
116 RY(1)N4 s(7.06%)p12.90(91.05%)d0.27(1.89%) 0.004520032 - 0.969127503 Hartree
117 RY(2)N4 s(0.91%)p99.99(98.16%)d1.01(0.92%) 0.001883187 - 1.388357272 Hartree
118 RY(3)N4 s(0.51%)p99.99(95.79%)d7.30(3.70%) 0.000718276 - 0.920832995 Hartree
119 RY(4)N4 s(0.87%)p0.60(0.53%)d99.99(98.60%) 0.000487396 - 1.959769909 Hartree
120 RY(5)N4 s(11.39%)p0.22(2.52%)d7.56(86.09%) 0.000118360 - 2.407087036 Hartree
121 RY(6)N4 s(68.48%)p0.07(5.12%)d0.39(26.40%) 0.000062121 - 1.958867676 Hartree
122 RY(7)N4 s(1.22%)p1.65(2.02%)d79.16(96.76%) 0.000035319 - 2.119735663 Hartree
123 RY(8)N4 s(11.05%)p0.43(4.71%)d7.63(84.24%) 0.000016261 - 2.030683407 Hartree
124 RY(9)N4 s(89.66%)p0.00(0.42%)d0.11(9.92%) 0.000009281 - 3.906413664 Hartree
125 RY(10)N4 s(8.89%)p0.03(0.26%)d10.21(90.85%) 0.000003653 - 2.368752028 Hartree
126 RY(1)C5 s(3.06%)p27.31(83.59%)d4.36(13.35%) 0.006998448 - 0.979735347 Hartree
127 RY(2)C5 s(0.75%)p99.99(94.47%)d6.40(4.79%) 0.004641950 - 1.035009519 Hartree
128 RY(3)C5 s(0.06%)p99.99(12.06%)d99.99(87.88%) 0.001385389 - 1.860488366 Hartree
129 RY(4)C5 s(4.39%)p12.71(55.83%)d9.05(39.77%) 0.000567623 - 1.256654463 Hartree
130 RY(5)C5 s(17.47%)p1.89(33.02%)d2.84(49.52%) 0.000488687 - 1.527998360 Hartree
131 RY(6)C5 s(69.43%)p0.02(1.16%)d0.42(29.41%) 0.000121380 - 1.355873983 Hartree
132 RY(7)C5 s(68.93%)p0.04(2.88%)d0.41(28.20%) 0.000083377 - 3.631852103 Hartree
133 RY(8)C5 s(32.89%)p0.21(7.00%)d1.83(60.12%) 0.000008663 - 2.612014946 Hartree
134 RY(9)C5 s(1.89%)p5.18(9.77%)d46.85(88.35%) 0.000003527 - 1.771932606 Hartree
135 RY(10)C5 s(1.19%)p0.42(0.50%)d82.27(98.30%) 0.000001572 - 2.280261209 Hartree
136 RY(1)C6 s(0.03%)p99.99(92.53%)d99.99(7.44%) 0.003875032 - 1.259325136 Hartree
137 RY(2)C6 s(0.16%)p99.99(98.89%)d5.92(0.95%) 0.001957427 - 0.737344207 Hartree
138 RY(3)C6 s(0.33%)p99.99(80.67%)d57.66(19.00%) 0.000860430 - 0.856197273 Hartree
139 RY(4)C6 s(2.05%)p6.18(12.68%)d41.57(85.27%) 0.000404622 - 1.760386913 Hartree
140 RY(5)C6 s(92.64%)p0.01(0.52%)d0.07(6.83%) 0.000279455 - 1.088981051 Hartree
141 RY(6)C6 s(0.11%)p7.77(0.83%)d99.99(99.06%) 0.000100804 - 2.378900762 Hartree
142 RY(7)C6 s(90.56%)p0.01(0.59%)d0.10(8.85%) 0.000043183 - 4.030350179 Hartree
143 RY(8)C6 s(12.66%)p0.53(6.68%)d6.37(80.66%) 0.000023237 - 2.371197799 Hartree
144 RY(9)C6 s(0.20%)p14.01(2.82%)d99.99(96.98%) 0.000002283 - 2.065844906 Hartree
145 RY(10)C6 s(1.33%)p2.98(3.96%)d71.13(94.71%) 0.000003097 - 1.988339668 Hartree
146 RY(1)C7 s(0.01%)p99.99(92.91%)d99.99(7.08%) 0.004797702 - 1.270629860 Hartree
147 RY(2)C7 s(0.44%)p99.99(97.60%)d4.44(1.96%) 0.002462147 - 0.795134602 Hartree
148 RY(3)C7 s(0.09%)p44.98(3.88%)d99.99(96.03%) 0.000838531 - 1.906174879 Hartree
149 RY(4)C7 s(41.99%)p1.21(50.73%)d0.17(7.28%) 0.000343434 - 0.892798313 Hartree
150 RY(5)C7 s(51.29%)p0.77(39.63%)d0.18(9.08%) 0.000290117 - 0.944007476 Hartree
151 RY(6)C7 s(5.78%)p0.17(0.98%)d16.13(93.24%) 0.000095653 - 2.321851058 Hartree
152 RY(7)C7 s(95.17%)p0.00(0.29%)d0.05(4.54%) 0.000043545 - 4.075495831 Hartree
153 RY(8)C7 s(1.22%)p5.74(6.98%)d75.40(91.80%) 0.000015396 - 1.786941257 Hartree
154 RY(9)C7 s(3.72%)p1.91(7.12%)d23.95(89.16%) 0.000008184 - 2.296540573 Hartree
155 RY(10)C7 s(0.38%)p0.14(0.05%)d99.99(99.57%) 0.000003143 - 2.311604973 Hartree
156 RY(1)H8 s(100.00%) 0.002260737 - 0.624195121 Hartree
157 RY(1)H9 s(100.00%) 0.000886635 - 0.577923504 Hartree
158 RY(1)H10 s(100.00%) 0.001129407 - 0.589563541 Hartree
159 RY(1)N11 s(3.43%)p27.99(95.92%)d0.19(0.65%) 0.005977726 - 0.975576867 Hartree
160 RY(2)N11 s(8.81%)p8.69(76.55%)d1.66(14.65%) 0.001364481 - 1.575177234 Hartree
161 RY(3)N11 s(64.24%)p0.39(25.37%)d0.16(10.40%) 0.001200318 - 1.711598843 Hartree
162 RY(4)N11 s(18.82%)p3.21(60.47%)d1.10(20.72%) 0.000808691 - 1.876898219 Hartree
163 RY(5)N11 s(3.16%)p0.53(1.67%)d30.14(95.17%) 0.000419855 - 2.082987615 Hartree
164 RY(6)N11 s(0.89%)p8.03(7.15%)d99.99(91.96%) 0.000298199 - 2.049642444 Hartree
165 RY(7)N11 s(0.88%)p23.97(21.07%)d88.80(78.05%) 0.000148040 - 1.927643608 Hartree
166 RY(8)N11 s(4.90%)p2.08(10.20%)d17.33(84.90%) 0.000039642 - 2.220052316 Hartree
167 RY(9)N11 s(85.42%)p0.01(1.17%)d0.16(13.41%) 0.000025312 - 3.758940796 Hartree
168 RY(10)N11 s(9.55%)p0.06(0.58%)d9.41(89.86%) 0.000017412 - 2.264884919 Hartree
169 RY(1)C12 s(1.50%)p60.03(90.18%)d5.54(8.32%) 0.003863302 - 1.084891992 Hartree
170 RY(2)C12 s(0.69%)p99.99(90.36%)d13.07(8.96%) 0.002185353 - 0.907941858 Hartree
171 RY(3)C12 s(15.87%)p3.68(58.35%)d1.62(25.78%) 0.001972479 - 1.056426920 Hartree
172 RY(4)C12 s(3.78%)p4.46(16.88%)d20.98(79.34%) 0.000714281 - 1.805709057 Hartree
173 RY(5)C12 s(73.95%)p0.17(12.25%)d0.19(13.81%) 0.000585882 - 1.548724064 Hartree
174 RY(6)C12 s(0.20%)p14.58(2.91%)d99.99(96.89%) 0.000141012 - 1.997521991 Hartree
175 RY(7)C12 s(7.44%)p2.82(20.94%)d9.63(71.62%) 0.000134628 - 1.940776624 Hartree
176 RY(8)C12 s(1.31%)p0.99(1.30%)d74.61(97.40%) 0.000054408 - 2.155602340 Hartree
177 RY(9)C12 s(5.69%)p0.98(5.55%)d15.61(88.77%) 0.000024724 - 2.141765768 Hartree
178 RY(10)C12 s(89.53%)p0.02(1.71%)d0.10(8.76%) 0.000010218 - 3.984896003 Hartree
179 RY(1)C13 s(7.86%)p10.83(85.11%)d0.89(7.03%) 0.005087438 - 0.955017296 Hartree
180 RY(2)C13 s(0.08%)p99.99(79.28%)d99.99(20.64%) 0.002536633 - 1.144992552 Hartree
181 RY(3)C13 s(24.57%)p0.56(13.67%)d2.51(61.76%) 0.002023361 - 1.696063172 Hartree
182 RY(4)C13 s(2.91%)p11.15(32.44%)d22.21(64.65%) 0.000980453 - 1.629291040 Hartree
183 RY(5)C13 s(1.40%)p21.81(30.43%)d48.86(68.17%) 0.000639856 - 1.762110402 Hartree
184 RY(6)C13 s(10.81%)p2.69(29.12%)d5.56(60.07%) 0.000518526 - 1.634198073 Hartree
185 RY(7)C13 s(54.37%)p0.18(9.89%)d0.66(35.73%) 0.000201011 - 2.160535736 Hartree
186 RY(8)C13 s(2.14%)p3.65(7.82%)d42.09(90.05%) 0.000151384 - 2.056731220 Hartree
187 RY(9)C13 s(18.69%)p0.42(7.83%)d3.93(73.48%) 0.000096840 - 2.369496216 Hartree
188 RY(10)C13 s(77.16%)p0.06(4.82%)d0.23(18.01%) 0.000010288 - 3.464617611 Hartree
189 RY(1)C14 s(4.17%)p22.02(91.78%)d0.97(4.05%) 0.003629627 - 1.054290158 Hartree
190 RY(2)C14 s(0.33%)p99.99(82.66%)d52.29(17.02%) 0.001314730 - 0.830803111 Hartree
191 RY(3)C14 s(7.65%)p9.96(76.13%)d2.12(16.22%) 0.000588439 - 0.957021749 Hartree
192 RY(4)C14 s(69.20%)p0.21(14.50%)d0.24(16.30%) 0.000415599 - 1.556046961 Hartree
193 RY(5)C14 s(7.83%)p0.63(4.92%)d11.14(87.25%) 0.000211764 - 1.946844790 Hartree
194 RY(6)C14 s(8.41%)p1.01(8.46%)d9.88(83.12%) 0.000179938 - 1.928997717 Hartree
195 RY(7)C14 s(6.78%)p1.91(12.91%)d11.85(80.31%) 0.000103913 - 1.965415267 Hartree
196 RY(8)C14 s(1.21%)p3.62(4.38%)d77.89(94.41%) 0.000055816 - 2.168060872 Hartree
197 RY(9)C14 s(5.31%)p0.64(3.38%)d17.19(91.31%) 0.000020911 - 2.073729743 Hartree
198 RY(10)C14 s(89.21%)p0.01(1.07%)d0.11(9.73%) 0.000006504 - 3.854391795 Hartree
199 RY(1)C15 s(2.57%)p34.04(87.66%)d3.79(9.76%) 0.004140105 - 1.058464524 Hartree
200 RY(2)C15 s(16.54%)p4.86(80.36%)d0.19(3.10%) 0.003812341 - 0.983727006 Hartree
201 RY(3)C15 s(3.49%)p23.39(81.67%)d4.25(14.84%) 0.001355478 - 0.848821677 Hartree
202 RY(4)C15 s(2.50%)p3.06(7.64%)d36.00(89.86%) 0.000790738 - 1.889176006 Hartree
203 RY(5)C15 s(60.19%)p0.27(15.99%)d0.40(23.83%) 0.000407533 - 1.519966550 Hartree
204 RY(6)C15 s(3.20%)p3.28(10.49%)d26.96(86.31%) 0.000193958 - 2.117622672 Hartree
205 RY(7)C15 s(8.13%)p0.16(1.28%)d11.14(90.59%) 0.000153640 - 2.253854749 Hartree
206 RY(8)C15 s(8.57%)p1.44(12.35%)d9.23(79.08%) 0.000074744 - 1.848014157 Hartree
207 RY(9)C15 s(15.64%)p0.09(1.40%)d5.30(82.96%) 0.000031068 - 2.458282678 Hartree
208 RY(10)C15 s(79.14%)p0.02(1.56%)d0.24(19.30%) 0.000004111 - 3.674691949 Hartree
209 RY(1)H16 s(100.00%) 0.003083886 - 0.694525925 Hartree
210 RY(1)H17 s(100.00%) 0.001207582 - 0.644134159 Hartree
211 RY(1)H18 s(100.00%) 0.001129175 - 0.640918995 Hartree
212 RY(1)H19 s(100.00%) 0.001842979 - 0.653540775 Hartree
213 RY(1)O20 s(8.11%)p10.97(88.92%)d0.37(2.97%) 0.002191530 - 1.131679045 Hartree
214 RY(2)O20 s(11.85%)p6.39(75.65%)d1.06(12.50%) 0.001323286 - 1.233148705 Hartree
215 RY(3)O20 s(60.55%)p0.61(37.02%)d0.04(2.43%) 0.000230189 - 1.793673339 Hartree
216 RY(4)O20 s(18.50%)p2.06(38.05%)d2.35(43.45%) 0.000025751 - 1.822509912 Hartree
217 RY(5)O20 s(24.56%)p0.81(19.82%)d2.26(55.62%) 0.000008035 - 2.202346245 Hartree
218 RY(6)O20 s(9.38%)p0.27(2.52%)d9.39(88.10%) 0.000008723 - 2.066262854 Hartree
219 RY(7)O20 s(2.10%)p7.44(15.66%)d39.10(82.24%) 0.000004223 - 1.991682225 Hartree
220 RY(8)O20 s(1.19%)p5.73(6.84%)d76.99(91.96%) 0.000002205 - 2.140650236 Hartree
221 RY(9)O20 s(22.28%)p0.54(12.14%)d2.94(65.59%) 0.000000853 - 2.132964075 Hartree
222 RY(10)O20 s(41.50%)p0.09(3.87%)d1.32(54.63%) 0.000001043 - 2.761489732 Hartree
223 RY(1)H21 s(100.00%) 0.001718824 - 0.661405635 Hartree
224 RY(1)H22 s(100.00%) 0.001803958 - 0.607798320 Hartree
225 RY(1)H23 s(100.00%) 0.002214212 - 0.686942691 Hartree
226 RY(1)H24 s(100.00%) 0.001696221 - 0.702059996 Hartree
227 RY(1)N25 s(3.79%)p23.91(90.60%)d1.48(5.61%) 0.002145408 - 0.877573107 Hartree
228 RY(2)N25 s(0.08%)p99.99(76.62%)d99.99(23.30%) 0.000989696 - 1.277912195 Hartree
229 RY(3)N25 s(82.09%)p0.08(6.61%)d0.14(11.30%) 0.000156294 - 1.671632166 Hartree
230 RY(4)N25 s(5.78%)p14.33(82.79%)d1.98(11.44%) 0.000069000 - 1.048653197 Hartree
231 RY(5)N25 s(0.60%)p30.07(17.91%)d99.99(81.50%) 0.000012495 - 1.861106372 Hartree
232 RY(6)N25 s(2.24%)p0.41(0.92%)d43.14(96.83%) 0.000006558 - 1.914819567 Hartree
233 RY(7)N25 s(82.90%)p0.03(2.11%)d0.18(14.99%) 0.000001912 - 3.480472818 Hartree
234 RY(8)N25 s(9.88%)p1.44(14.24%)d7.68(75.88%) 0.000002693 - 1.826749413 Hartree
235 RY(9)N25 s(3.18%)p0.34(1.09%)d30.09(95.72%) 0.000000329 - 2.261604269 Hartree
236 RY(10)N25 s(9.55%)p0.79(7.51%)d8.69(82.95%) 0.000000436 - 1.960386813 Hartree
237 RY(1)H26 s(100.00%) 0.001421857 - 0.676222149 Hartree
238 RY(1)H27 s(100.00%) 0.001852432 - 0.661468498 Hartree
239 RY(1)H28 s(100.00%) 0.001867856 - 0.707528241 Hartree
240 RY(1)H29 s(100.00%) 0.001448990 - 0.730416120 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999994230 - -10.212242364 Hartree
2 CR(1)C2 2 1.999996534 - -10.188924491 Hartree
3 CR(1)C3 3 1.999996327 - -10.245007092 Hartree
4 CR(1)N4 4 1.999998275 - -14.309129729 Hartree
5 CR(1)C5 5 1.999996407 - -10.207477115 Hartree
6 CR(1)C6 6 1.999996255 - -10.177613016 Hartree
7 CR(1)C7 7 1.999996467 - -10.192265868 Hartree
8 CR(1)N11 8 1.999999544 - -14.339969422 Hartree
9 CR(1)C12 9 1.999994238 - -10.215470352 Hartree
10 CR(1)C13 10 1.999993416 - -10.242903826 Hartree
11 CR(1)C14 11 1.999994252 - -10.188736606 Hartree
12 CR(1)C15 12 1.999994091 - -10.203653472 Hartree
13 CR(1)O20 13 1.999997685 - -19.148254422 Hartree
14 CR(1)N25 14 1.999998491 - -14.315825968 Hartree
15 LP(1)N4 15 1.909365274 - -0.274135674 Hartree
16 LP(1)N11 16 1.762572210 - -0.235342128 Hartree
17 LP(1)O20 17 1.981278103 - -0.514742257 Hartree
18 LP(2)O20 18 1.958261185 - -0.291444873 Hartree
19 LP(1)N25 19 1.951974207 - -0.270878379 Hartree
20 BD(1)C1-C2 20, 21 1.981783123 - -0.526280607 Hartree
21 BD(1)C1-N25 22, 23 1.994579601 - -0.619441436 Hartree
22 BD(1)C1-H28 24, 25 1.973665621 - -0.463211874 Hartree
23 BD(1)C1-H29 26, 27 1.972571714 - -0.468017786 Hartree
24 BD(1)C2-C3 28, 29 1.976060329 - -0.581894306 Hartree
25 BD(1)C2-C7 30, 31 1.975248916 - -0.581197683 Hartree
26 BD(2)C2-C7 32, 33 1.703897018 - -0.242155807 Hartree
27 BD(1)C3-N4 34, 35 1.981806452 - -0.687291785 Hartree
28 BD(2)C3-N4 36, 37 1.712955337 - -0.278628794 Hartree
29 BD(1)C3-N11 38, 39 1.985276025 - -0.675277098 Hartree
30 BD(1)N4-C5 40, 41 1.984455269 - -0.683408433 Hartree
31 BD(1)C5-C6 42, 43 1.986274056 - -0.585006290 Hartree
32 BD(2)C5-C6 44, 45 1.680866856 - -0.239921213 Hartree
33 BD(1)C5-H10 46, 47 1.982815872 - -0.477547968 Hartree
34 BD(1)C6-C7 48, 49 1.979422794 - -0.574710609 Hartree
35 BD(1)C6-H9 50, 51 1.982918987 - -0.479252834 Hartree
36 BD(1)C7-H8 52, 53 1.981869523 - -0.483944314 Hartree
37 BD(1)N11-C12 54, 55 1.979657482 - -0.607506940 Hartree
38 BD(1)N11-C15 56, 57 1.983746516 - -0.600999790 Hartree
39 BD(1)C12-C13 58, 59 1.977273876 - -0.528083081 Hartree
40 BD(1)C12-H23 60, 61 1.983837212 - -0.476838055 Hartree
41 BD(1)C12-H24 62, 63 1.982856303 - -0.477762309 Hartree
42 BD(1)C13-C14 64, 65 1.981464880 - -0.522496163 Hartree
43 BD(1)C13-O20 66, 67 1.993392000 - -0.718561440 Hartree
44 BD(1)C13-H22 68, 69 1.985299598 - -0.487102672 Hartree
45 BD(1)C14-C15 70, 71 1.983278803 - -0.513133751 Hartree
46 BD(1)C14-H18 72, 73 1.981852229 - -0.475703387 Hartree
47 BD(1)C14-H19 74, 75 1.979262767 - -0.468928689 Hartree
48 BD(1)C15-H16 76, 77 1.985313354 - -0.457008678 Hartree
49 BD(1)C15-H17 78, 79 1.983458679 - -0.464250775 Hartree
50 BD(1)O20-H21 80, 81 1.988781162 - -0.660491944 Hartree
51 BD(1)N25-H26 82, 83 1.990376491 - -0.568815018 Hartree
52 BD(1)N25-H27 84, 85 1.991076735 - -0.567731029 Hartree
53 BD*(1)C1-C2 0.042982147 - 0.414955767 Hartree
54 BD*(1)C1-N25 0.006620548 - 0.372651475 Hartree
55 BD*(1)C1-H28 0.019043668 - 0.453558490 Hartree
56 BD*(1)C1-H29 0.018236252 - 0.452150065 Hartree
57 BD*(1)C2-C3 0.038522867 - 0.548765250 Hartree
58 BD*(1)C2-C7 0.018857165 - 0.601041444 Hartree
59 BD*(2)C2-C7 0.315028681 β 0.046315281 Hartree
60 BD*(1)C3-N4 0.023118323 β 0.548307323 Hartree
61 BD*(2)C3-N4 0.447360843 β 0.024257165 Hartree
62 BD*(1)C3-N11 0.039632468 β 0.483662318 Hartree
63 BD*(1)N4-C5 0.011872162 β 0.568658444 Hartree
64 BD*(1)C5-C6 0.024705607 β 0.597368626 Hartree
65 BD*(2)C5-C6 0.316343108 β 0.045925180 Hartree
66 BD*(1)C5-H10 0.021376361 β 0.485792538 Hartree
67 BD*(1)C6-C7 0.014144299 β 0.588062171 Hartree
68 BD*(1)C6-H9 0.012852108 β 0.485530951 Hartree
69 BD*(1)C7-H8 0.018028737 β 0.472811448 Hartree
70 BD*(1)N11-C12 0.024238937 β 0.342405281 Hartree
71 BD*(1)N11-C15 0.023459242 β 0.354987588 Hartree
72 BD*(1)C12-C13 0.023252652 β 0.374949560 Hartree
73 BD*(1)C12-H23 0.018209159 β 0.457778241 Hartree
74 BD*(1)C12-H24 0.020798544 β 0.452190955 Hartree
75 BD*(1)C13-C14 0.031319291 β 0.368623018 Hartree
76 BD*(1)C13-O20 0.027093794 β 0.294880578 Hartree
77 BD*(1)C13-H22 0.029339683 β 0.456752547 Hartree
78 BD*(1)C14-C15 0.012879672 β 0.389782476 Hartree
79 BD*(1)C14-H18 0.010130198 β 0.451808293 Hartree
80 BD*(1)C14-H19 0.013426234 β 0.450079273 Hartree
81 BD*(1)C15-H16 0.025698195 β 0.475284204 Hartree
82 BD*(1)C15-H17 0.015267080 β 0.479573991 Hartree
83 BD*(1)O20-H21 0.007086664 β 0.427423233 Hartree
84 BD*(1)N25-H26 0.008136065 β 0.469019917 Hartree
85 BD*(1)N25-H27 0.009128569 β 0.468992048 Hartree
86 RY(1)C1 86 0.003938458 β 0.968293635 Hartree
87 RY(2)C1 87 0.002001896 β 1.096126411 Hartree
88 RY(3)C1 88 0.001553694 β 0.972353799 Hartree
89 RY(4)C1 89 0.000936327 β 1.981801526 Hartree
90 RY(5)C1 90 0.000377708 β 1.973558741 Hartree
91 RY(6)C1 91 0.000190481 β 1.400297980 Hartree
92 RY(7)C1 92 0.000043836 β 1.832556640 Hartree
93 RY(8)C1 93 0.000024082 β 3.963887967 Hartree
94 RY(9)C1 94 0.000009929 β 2.243902514 Hartree
95 RY(10)C1 95 0.000004113 β 2.108506026 Hartree
96 RY(1)C2 96 0.003882032 β 1.318643036 Hartree
97 RY(2)C2 97 0.003171283 β 1.036090411 Hartree
98 RY(3)C2 98 0.001986180 β 0.917212254 Hartree
99 RY(4)C2 99 0.000773701 β 1.203163822 Hartree
100 RY(5)C2 100 0.000457227 β 1.934254201 Hartree
101 RY(6)C2 101 0.000170590 β 2.220696983 Hartree
102 RY(7)C2 102 0.000127944 β 2.033183201 Hartree
103 RY(8)C2 103 0.000084885 β 2.339628231 Hartree
104 RY(9)C2 104 0.000044695 β 4.149394703 Hartree
105 RY(10)C2 105 0.000004300 β 2.311303885 Hartree
106 RY(1)C3 106 0.008417437 β 0.960423275 Hartree
107 RY(2)C3 107 0.004475363 β 1.251829941 Hartree
108 RY(3)C3 108 0.002779471 β 1.519494704 Hartree
109 RY(4)C3 109 0.001685910 β 1.983047078 Hartree
110 RY(5)C3 110 0.001323000 β 1.276292230 Hartree
111 RY(6)C3 111 0.000930064 β 1.848434324 Hartree
112 RY(7)C3 112 0.000326310 β 1.980730239 Hartree
113 RY(8)C3 113 0.000133005 β 2.522585971 Hartree
114 RY(9)C3 114 0.000085999 β 3.475833102 Hartree
115 RY(10)C3 115 0.000007936 β 2.375141753 Hartree
116 RY(1)N4 116 0.004520032 β 0.969127503 Hartree
117 RY(2)N4 117 0.001883187 β 1.388357272 Hartree
118 RY(3)N4 118 0.000718276 β 0.920832995 Hartree
119 RY(4)N4 119 0.000487396 β 1.959769909 Hartree
120 RY(5)N4 120 0.000118360 β 2.407087036 Hartree
121 RY(6)N4 121 0.000062121 β 1.958867676 Hartree
122 RY(7)N4 122 0.000035319 β 2.119735663 Hartree
123 RY(8)N4 123 0.000016261 β 2.030683407 Hartree
124 RY(9)N4 124 0.000009281 β 3.906413664 Hartree
125 RY(10)N4 125 0.000003653 β 2.368752028 Hartree
126 RY(1)C5 126 0.006998448 β 0.979735347 Hartree
127 RY(2)C5 127 0.004641950 β 1.035009519 Hartree
128 RY(3)C5 128 0.001385389 β 1.860488366 Hartree
129 RY(4)C5 129 0.000567623 β 1.256654463 Hartree
130 RY(5)C5 130 0.000488687 β 1.527998360 Hartree
131 RY(6)C5 131 0.000121380 β 1.355873983 Hartree
132 RY(7)C5 132 0.000083377 β 3.631852103 Hartree
133 RY(8)C5 133 0.000008663 β 2.612014946 Hartree
134 RY(9)C5 134 0.000003527 β 1.771932606 Hartree
135 RY(10)C5 135 0.000001572 β 2.280261209 Hartree
136 RY(1)C6 136 0.003875032 β 1.259325136 Hartree
137 RY(2)C6 137 0.001957427 β 0.737344207 Hartree
138 RY(3)C6 138 0.000860430 β 0.856197273 Hartree
139 RY(4)C6 139 0.000404622 β 1.760386913 Hartree
140 RY(5)C6 140 0.000279455 β 1.088981051 Hartree
141 RY(6)C6 141 0.000100804 β 2.378900762 Hartree
142 RY(7)C6 142 0.000043183 β 4.030350179 Hartree
143 RY(8)C6 143 0.000023237 β 2.371197799 Hartree
144 RY(9)C6 144 0.000002283 β 2.065844906 Hartree
145 RY(10)C6 145 0.000003097 β 1.988339668 Hartree
146 RY(1)C7 146 0.004797702 β 1.270629860 Hartree
147 RY(2)C7 147 0.002462147 β 0.795134602 Hartree
148 RY(3)C7 148 0.000838531 β 1.906174879 Hartree
149 RY(4)C7 149 0.000343434 β 0.892798313 Hartree
150 RY(5)C7 150 0.000290117 β 0.944007476 Hartree
151 RY(6)C7 151 0.000095653 β 2.321851058 Hartree
152 RY(7)C7 152 0.000043545 β 4.075495831 Hartree
153 RY(8)C7 153 0.000015396 β 1.786941257 Hartree
154 RY(9)C7 154 0.000008184 β 2.296540573 Hartree
155 RY(10)C7 155 0.000003143 β 2.311604973 Hartree
156 RY(1)H8 156 0.002260737 β 0.624195121 Hartree
157 RY(1)H9 157 0.000886635 β 0.577923504 Hartree
158 RY(1)H10 158 0.001129407 β 0.589563541 Hartree
159 RY(1)N11 159 0.005977726 β 0.975576867 Hartree
160 RY(2)N11 160 0.001364481 β 1.575177234 Hartree
161 RY(3)N11 161 0.001200318 β 1.711598843 Hartree
162 RY(4)N11 162 0.000808691 β 1.876898219 Hartree
163 RY(5)N11 163 0.000419855 β 2.082987615 Hartree
164 RY(6)N11 164 0.000298199 β 2.049642444 Hartree
165 RY(7)N11 165 0.000148040 β 1.927643608 Hartree
166 RY(8)N11 166 0.000039642 β 2.220052316 Hartree
167 RY(9)N11 167 0.000025312 β 3.758940796 Hartree
168 RY(10)N11 168 0.000017412 β 2.264884919 Hartree
169 RY(1)C12 169 0.003863302 β 1.084891992 Hartree
170 RY(2)C12 170 0.002185353 β 0.907941858 Hartree
171 RY(3)C12 171 0.001972479 β 1.056426920 Hartree
172 RY(4)C12 172 0.000714281 β 1.805709057 Hartree
173 RY(5)C12 173 0.000585882 β 1.548724064 Hartree
174 RY(6)C12 174 0.000141012 β 1.997521991 Hartree
175 RY(7)C12 175 0.000134628 β 1.940776624 Hartree
176 RY(8)C12 176 0.000054408 β 2.155602340 Hartree
177 RY(9)C12 177 0.000024724 β 2.141765768 Hartree
178 RY(10)C12 178 0.000010218 β 3.984896003 Hartree
179 RY(1)C13 179 0.005087438 β 0.955017296 Hartree
180 RY(2)C13 180 0.002536633 β 1.144992552 Hartree
181 RY(3)C13 181 0.002023361 β 1.696063172 Hartree
182 RY(4)C13 182 0.000980453 β 1.629291040 Hartree
183 RY(5)C13 183 0.000639856 β 1.762110402 Hartree
184 RY(6)C13 184 0.000518526 β 1.634198073 Hartree
185 RY(7)C13 185 0.000201011 β 2.160535736 Hartree
186 RY(8)C13 186 0.000151384 β 2.056731220 Hartree
187 RY(9)C13 187 0.000096840 β 2.369496216 Hartree
188 RY(10)C13 188 0.000010288 β 3.464617611 Hartree
189 RY(1)C14 189 0.003629627 β 1.054290158 Hartree
190 RY(2)C14 190 0.001314730 β 0.830803111 Hartree
191 RY(3)C14 191 0.000588439 β 0.957021749 Hartree
192 RY(4)C14 192 0.000415599 β 1.556046961 Hartree
193 RY(5)C14 193 0.000211764 β 1.946844790 Hartree
194 RY(6)C14 194 0.000179938 β 1.928997717 Hartree
195 RY(7)C14 195 0.000103913 β 1.965415267 Hartree
196 RY(8)C14 196 0.000055816 β 2.168060872 Hartree
197 RY(9)C14 197 0.000020911 β 2.073729743 Hartree
198 RY(10)C14 198 0.000006504 β 3.854391795 Hartree
199 RY(1)C15 199 0.004140105 β 1.058464524 Hartree
200 RY(2)C15 200 0.003812341 β 0.983727006 Hartree
201 RY(3)C15 201 0.001355478 β 0.848821677 Hartree
202 RY(4)C15 202 0.000790738 β 1.889176006 Hartree
203 RY(5)C15 203 0.000407533 β 1.519966550 Hartree
204 RY(6)C15 204 0.000193958 β 2.117622672 Hartree
205 RY(7)C15 205 0.000153640 β 2.253854749 Hartree
206 RY(8)C15 206 0.000074744 β 1.848014157 Hartree
207 RY(9)C15 207 0.000031068 β 2.458282678 Hartree
208 RY(10)C15 208 0.000004111 β 3.674691949 Hartree
209 RY(1)H16 209 0.003083886 β 0.694525925 Hartree
210 RY(1)H17 210 0.001207582 β 0.644134159 Hartree
211 RY(1)H18 211 0.001129175 β 0.640918995 Hartree
212 RY(1)H19 212 0.001842979 β 0.653540775 Hartree
213 RY(1)O20 213 0.002191530 β 1.131679045 Hartree
214 RY(2)O20 214 0.001323286 β 1.233148705 Hartree
215 RY(3)O20 215 0.000230189 β 1.793673339 Hartree
216 RY(4)O20 216 0.000025751 β 1.822509912 Hartree
217 RY(5)O20 217 0.000008035 β 2.202346245 Hartree
218 RY(6)O20 218 0.000008723 β 2.066262854 Hartree
219 RY(7)O20 219 0.000004223 β 1.991682225 Hartree
220 RY(8)O20 220 0.000002205 β 2.140650236 Hartree
221 RY(9)O20 221 0.000000853 β 2.132964075 Hartree
222 RY(10)O20 222 0.000001043 β 2.761489732 Hartree
223 RY(1)H21 223 0.001718824 β 0.661405635 Hartree
224 RY(1)H22 224 0.001803958 β 0.607798320 Hartree
225 RY(1)H23 225 0.002214212 β 0.686942691 Hartree
226 RY(1)H24 226 0.001696221 β 0.702059996 Hartree
227 RY(1)N25 227 0.002145408 β 0.877573107 Hartree
228 RY(2)N25 228 0.000989696 β 1.277912195 Hartree
229 RY(3)N25 229 0.000156294 β 1.671632166 Hartree
230 RY(4)N25 230 0.000069000 β 1.048653197 Hartree
231 RY(5)N25 231 0.000012495 β 1.861106372 Hartree
232 RY(6)N25 232 0.000006558 β 1.914819567 Hartree
233 RY(7)N25 233 0.000001912 β 3.480472818 Hartree
234 RY(8)N25 234 0.000002693 β 1.826749413 Hartree
235 RY(9)N25 235 0.000000329 β 2.261604269 Hartree
236 RY(10)N25 236 0.000000436 β 1.960386813 Hartree
237 RY(1)H26 237 0.001421857 β 0.676222149 Hartree
238 RY(1)H27 238 0.001852432 β 0.661468498 Hartree
239 RY(1)H28 239 0.001867856 β 0.707528241 Hartree
240 RY(1)H29 240 0.001448990 β 0.730416120 Hartree

Quote

IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE