WebMO Job Summary

546970: C11H15O2N 4-morpholinoanisole, 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 C11H15NO2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -633.365962648 Hartree
Dipole Moment 1.4189 Debye
Server batch (560019)
CPU time 827.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.4196745 0.08071165353
b 0.2932868 0.00978299461
c 0.2700870 0.00900913258

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.17124 Ha
2 - 2 - -19.14652 Ha
3 - 2 - -14.33848 Ha
4 - 2 - -10.23743 Ha
5 - 2 - -10.23724 Ha
6 - 2 - -10.2301 Ha
7 - 2 - -10.22991 Ha
8 - 2 - -10.21402 Ha
9 - 2 - -10.21331 Ha
10 - 2 - -10.21265 Ha
11 - 2 - -10.18385 Ha
12 - 2 - -10.18326 Ha
13 - 2 - -10.18319 Ha
14 - 2 - -10.18089 Ha
15 - 2 - -1.05662 Ha
16 - 2 - -1.03462 Ha
17 - 2 - -0.93284 Ha
18 - 2 - -0.83817 Ha
19 - 2 - -0.77316 Ha
20 - 2 - -0.75259 Ha
21 - 2 - -0.74196 Ha
22 - 2 - -0.70536 Ha
23 - 2 - -0.6657 Ha
24 - 2 - -0.65617 Ha
25 - 2 - -0.60505 Ha
26 - 2 - -0.58878 Ha
27 - 2 - -0.56085 Ha
28 - 2 - -0.53573 Ha
29 - 2 - -0.51377 Ha
30 - 2 - -0.48434 Ha
31 - 2 - -0.47425 Ha
32 - 2 - -0.46906 Ha
33 - 2 - -0.46336 Ha
34 - 2 - -0.45271 Ha
35 - 2 - -0.45054 Ha
36 - 2 - -0.43555 Ha
37 - 2 - -0.43153 Ha
38 - 2 - -0.41904 Ha
39 - 2 - -0.40685 Ha
40 - 2 - -0.3914 Ha
41 - 2 - -0.38169 Ha
42 - 2 - -0.37097 Ha
43 - 2 - -0.36599 Ha
44 - 2 - -0.35815 Ha
45 - 2 - -0.34823 Ha
46 - 2 - -0.3218 Ha
47 - 2 - -0.31748 Ha
48 - 2 - -0.30712 Ha
49 - 2 - -0.26244 Ha
50 - 2 - -0.24582 Ha
51 - 2 - -0.2423 Ha
52 - 2 - -0.18638 Ha
53 - 0 - 0.00306 Ha
54 - 0 - 0.02311 Ha
55 - 0 - 0.09214 Ha
56 - 0 - 0.09941 Ha
57 - 0 - 0.10983 Ha
58 - 0 - 0.11455 Ha
59 - 0 - 0.12394 Ha
60 - 0 - 0.12781 Ha
61 - 0 - 0.1408 Ha
62 - 0 - 0.14906 Ha
63 - 0 - 0.15379 Ha
64 - 0 - 0.15628 Ha
65 - 0 - 0.16056 Ha
66 - 0 - 0.16589 Ha
67 - 0 - 0.17018 Ha
68 - 0 - 0.1725 Ha
69 - 0 - 0.18396 Ha
70 - 0 - 0.18647 Ha
71 - 0 - 0.19823 Ha
72 - 0 - 0.20761 Ha
73 - 0 - 0.23019 Ha
74 - 0 - 0.24112 Ha
75 - 0 - 0.24853 Ha
76 - 0 - 0.25108 Ha
77 - 0 - 0.26313 Ha
78 - 0 - 0.27419 Ha
79 - 0 - 0.28066 Ha
80 - 0 - 0.33584 Ha
81 - 0 - 0.35109 Ha
82 - 0 - 0.35278 Ha
83 - 0 - 0.38667 Ha
84 - 0 - 0.48129 Ha
85 - 0 - 0.4983 Ha
86 - 0 - 0.50818 Ha
87 - 0 - 0.52862 Ha
88 - 0 - 0.53219 Ha
89 - 0 - 0.53847 Ha
90 - 0 - 0.54743 Ha
91 - 0 - 0.55545 Ha
92 - 0 - 0.55896 Ha
93 - 0 - 0.56484 Ha
94 - 0 - 0.56832 Ha
95 - 0 - 0.58025 Ha
96 - 0 - 0.58804 Ha
97 - 0 - 0.59498 Ha
98 - 0 - 0.59771 Ha
99 - 0 - 0.61277 Ha
100 - 0 - 0.61988 Ha
101 - 0 - 0.62538 Ha
102 - 0 - 0.63013 Ha
103 - 0 - 0.64778 Ha
104 - 0 - 0.67127 Ha
105 - 0 - 0.68133 Ha
106 - 0 - 0.68372 Ha
107 - 0 - 0.72561 Ha
108 - 0 - 0.74509 Ha
109 - 0 - 0.75235 Ha
110 - 0 - 0.76311 Ha
111 - 0 - 0.77774 Ha
112 - 0 - 0.79376 Ha
113 - 0 - 0.8243 Ha
114 - 0 - 0.84073 Ha
115 - 0 - 0.84238 Ha
116 - 0 - 0.84731 Ha
117 - 0 - 0.84925 Ha
118 - 0 - 0.85239 Ha
119 - 0 - 0.86145 Ha
120 - 0 - 0.87299 Ha
121 - 0 - 0.87837 Ha
122 - 0 - 0.8873 Ha
123 - 0 - 0.89478 Ha
124 - 0 - 0.91595 Ha
125 - 0 - 0.92297 Ha
126 - 0 - 0.93042 Ha
127 - 0 - 0.9397 Ha
128 - 0 - 0.944 Ha
129 - 0 - 0.95944 Ha
130 - 0 - 0.9733 Ha
131 - 0 - 0.99799 Ha
132 - 0 - 1.00917 Ha
133 - 0 - 1.01435 Ha
134 - 0 - 1.03824 Ha
135 - 0 - 1.05281 Ha
136 - 0 - 1.06691 Ha
137 - 0 - 1.08937 Ha
138 - 0 - 1.13369 Ha
139 - 0 - 1.15875 Ha
140 - 0 - 1.17196 Ha
141 - 0 - 1.17838 Ha
142 - 0 - 1.19272 Ha
143 - 0 - 1.20419 Ha
144 - 0 - 1.24227 Ha
145 - 0 - 1.26646 Ha
146 - 0 - 1.29349 Ha
147 - 0 - 1.31319 Ha
148 - 0 - 1.35692 Ha
149 - 0 - 1.37325 Ha
150 - 0 - 1.37942 Ha
151 - 0 - 1.4018 Ha
152 - 0 - 1.41166 Ha
153 - 0 - 1.42687 Ha
154 - 0 - 1.46304 Ha
155 - 0 - 1.46835 Ha
156 - 0 - 1.48419 Ha
157 - 0 - 1.5198 Ha
158 - 0 - 1.52725 Ha
159 - 0 - 1.53198 Ha
160 - 0 - 1.56296 Ha
161 - 0 - 1.62315 Ha
162 - 0 - 1.66907 Ha
163 - 0 - 1.68381 Ha
164 - 0 - 1.70155 Ha
165 - 0 - 1.71722 Ha
166 - 0 - 1.78503 Ha
167 - 0 - 1.79057 Ha
168 - 0 - 1.81415 Ha
169 - 0 - 1.8301 Ha
170 - 0 - 1.84239 Ha
171 - 0 - 1.85429 Ha
172 - 0 - 1.86201 Ha
173 - 0 - 1.89649 Ha
174 - 0 - 1.92686 Ha
175 - 0 - 1.96209 Ha
176 - 0 - 1.97009 Ha
177 - 0 - 1.97988 Ha
178 - 0 - 1.99317 Ha
179 - 0 - 2.00855 Ha
180 - 0 - 2.01196 Ha
181 - 0 - 2.03061 Ha
182 - 0 - 2.04683 Ha
183 - 0 - 2.06433 Ha
184 - 0 - 2.07193 Ha
185 - 0 - 2.09871 Ha
186 - 0 - 2.10429 Ha
187 - 0 - 2.11079 Ha
188 - 0 - 2.11985 Ha
189 - 0 - 2.12531 Ha
190 - 0 - 2.14524 Ha
191 - 0 - 2.15284 Ha
192 - 0 - 2.17853 Ha
193 - 0 - 2.2033 Ha
194 - 0 - 2.24816 Ha
195 - 0 - 2.25504 Ha
196 - 0 - 2.2633 Ha
197 - 0 - 2.29956 Ha
198 - 0 - 2.3181 Ha
199 - 0 - 2.32268 Ha
200 - 0 - 2.35568 Ha
201 - 0 - 2.35959 Ha
202 - 0 - 2.42061 Ha
203 - 0 - 2.44282 Ha
204 - 0 - 2.45655 Ha
205 - 0 - 2.48995 Ha
206 - 0 - 2.50151 Ha
207 - 0 - 2.54025 Ha
208 - 0 - 2.55184 Ha
209 - 0 - 2.5934 Ha
210 - 0 - 2.61367 Ha
211 - 0 - 2.63391 Ha
212 - 0 - 2.66707 Ha
213 - 0 - 2.69628 Ha
214 - 0 - 2.70269 Ha
215 - 0 - 2.74549 Ha
216 - 0 - 2.74648 Ha
217 - 0 - 2.77112 Ha
218 - 0 - 2.79331 Ha
219 - 0 - 2.80508 Ha
220 - 0 - 2.87128 Ha
221 - 0 - 2.94209 Ha
222 - 0 - 2.99149 Ha
223 - 0 - 3.01899 Ha
224 - 0 - 3.05562 Ha
225 - 0 - 3.22251 Ha
226 - 0 - 3.43928 Ha
227 - 0 - 3.95191 Ha
228 - 0 - 4.06076 Ha
229 - 0 - 4.11404 Ha
230 - 0 - 4.12031 Ha
231 - 0 - 4.13033 Ha
232 - 0 - 4.20939 Ha
233 - 0 - 4.23953 Ha
234 - 0 - 4.32657 Ha
235 - 0 - 4.329 Ha
236 - 0 - 4.37916 Ha
237 - 0 - 4.45632 Ha
238 - 0 - 4.51804 Ha
239 - 0 - 4.54217 Ha
240 - 0 - 4.79405 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.31895  
2 O -0.52753  
3 C 0.30049  
4 C -0.30834  
5 C -0.26272  
6 C 0.14110  
7 C -0.24158  
8 C -0.26164  
9 H 0.24734  
10 H 0.23724  
11 N -0.49666  
12 C -0.28452  
13 H 0.24181  
14 C -0.11736  
15 H 0.23227  
16 H 0.20131  
17 O -0.58007  
18 C -0.11290  
19 C -0.29715  
20 H 0.24560  
21 H 0.20789  
22 H 0.23187  
23 H 0.20239  
24 H 0.21213  
25 H 0.23742  
26 H 0.23841  
27 H 0.22859  
28 H 0.20184  
29 H 0.20173  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994187 - -10.237393726 Hartree
2 C1 Val(2s) 1.102471530 - -0.216577172 Hartree
3 C1 Ryd(3s) 0.001399646 - 1.155102100 Hartree
4 C1 Ryd(4s) 0.000028411 - 4.212521432 Hartree
5 C1 Val(2p) 1.061035796 - -0.086340903 Hartree
6 C1 Ryd(3p) 0.002320011 - 0.750727380 Hartree
7 C1 Val(2p) 0.940940842 - -0.064523207 Hartree
8 C1 Ryd(3p) 0.003029821 - 0.566025176 Hartree
9 C1 Val(2p) 1.200358159 - -0.095015689 Hartree
10 C1 Ryd(3p) 0.000437297 - 0.592806691 Hartree
11 C1 Ryd(3d) 0.001559298 - 2.119876094 Hartree
12 C1 Ryd(3d) 0.000553324 - 1.814125680 Hartree
13 C1 Ryd(3d) 0.001915713 - 2.127969689 Hartree
14 C1 Ryd(3d) 0.001443328 - 2.073957307 Hartree
15 C1 Ryd(3d) 0.001461939 - 2.107287614 Hartree
16 O2 Cor(1s) 1.999997715 - -19.171191691 Hartree
17 O2 Val(2s) 1.593213025 - -0.691731754 Hartree
18 O2 Ryd(3s) 0.000754711 - 2.315004027 Hartree
19 O2 Ryd(4s) 0.000037580 - 3.572925197 Hartree
20 O2 Val(2p) 1.417425255 - -0.274461218 Hartree
21 O2 Ryd(3p) 0.001169932 - 1.361241425 Hartree
22 O2 Val(2p) 1.670798884 - -0.299181325 Hartree
23 O2 Ryd(3p) 0.001888501 - 1.321487115 Hartree
24 O2 Val(2p) 1.832174940 - -0.296378867 Hartree
25 O2 Ryd(3p) 0.002224701 - 1.090290703 Hartree
26 O2 Ryd(3d) 0.001857579 - 2.342138900 Hartree
27 O2 Ryd(3d) 0.000734998 - 1.992189186 Hartree
28 O2 Ryd(3d) 0.001688065 - 1.938655078 Hartree
29 O2 Ryd(3d) 0.002098817 - 2.407329376 Hartree
30 O2 Ryd(3d) 0.001462890 - 2.137366030 Hartree
31 C3 Cor(1s) 1.999995566 - -10.237201144 Hartree
32 C3 Val(2s) 0.833900024 - -0.058468719 Hartree
33 C3 Ryd(3s) 0.001096860 - 1.231270253 Hartree
34 C3 Ryd(4s) 0.000127167 - 3.979119297 Hartree
35 C3 Val(2p) 0.759269371 - 0.028926772 Hartree
36 C3 Ryd(3p) 0.006715801 - 1.002195782 Hartree
37 C3 Val(2p) 1.075004386 - -0.002841731 Hartree
38 C3 Ryd(3p) 0.005408064 - 0.947941547 Hartree
39 C3 Val(2p) 1.010985840 - -0.095170289 Hartree
40 C3 Ryd(3p) 0.001071877 - 0.680592813 Hartree
41 C3 Ryd(3d) 0.001415583 - 2.519261348 Hartree
42 C3 Ryd(3d) 0.001772739 - 2.029768064 Hartree
43 C3 Ryd(3d) 0.000625156 - 2.045105676 Hartree
44 C3 Ryd(3d) 0.001542791 - 2.426075657 Hartree
45 C3 Ryd(3d) 0.000581133 - 2.288904821 Hartree
46 C4 Cor(1s) 1.999996355 - -10.183694972 Hartree
47 C4 Val(2s) 0.959508414 - -0.082629312 Hartree
48 C4 Ryd(3s) 0.000566034 - 1.279621424 Hartree
49 C4 Ryd(4s) 0.000072205 - 4.050487508 Hartree
50 C4 Val(2p) 1.104236420 - -0.008541751 Hartree
51 C4 Ryd(3p) 0.003401816 - 0.917379348 Hartree
52 C4 Val(2p) 1.155801211 - -0.031687932 Hartree
53 C4 Ryd(3p) 0.003817198 - 1.036406507 Hartree
54 C4 Val(2p) 1.076362246 - -0.097219817 Hartree
55 C4 Ryd(3p) 0.001094895 - 0.670574098 Hartree
56 C4 Ryd(3d) 0.001009203 - 2.349538779 Hartree
57 C4 Ryd(3d) 0.000522066 - 1.934463350 Hartree
58 C4 Ryd(3d) 0.000552441 - 1.948556605 Hartree
59 C4 Ryd(3d) 0.000706195 - 2.418056208 Hartree
60 C4 Ryd(3d) 0.000697670 - 2.216588391 Hartree
61 C5 Cor(1s) 1.999996365 - -10.183295535 Hartree
62 C5 Val(2s) 0.951500823 - -0.075489797 Hartree
63 C5 Ryd(3s) 0.000665178 - 1.232291452 Hartree
64 C5 Ryd(4s) 0.000069839 - 4.101397708 Hartree
65 C5 Val(2p) 1.085265382 - -0.000068012 Hartree
66 C5 Ryd(3p) 0.003026797 - 0.950386874 Hartree
67 C5 Val(2p) 1.169504467 - -0.031350660 Hartree
68 C5 Ryd(3p) 0.004228359 - 1.052983955 Hartree
69 C5 Val(2p) 1.043894001 - -0.092340992 Hartree
70 C5 Ryd(3p) 0.001138013 - 0.678995275 Hartree
71 C5 Ryd(3d) 0.000945508 - 2.358601607 Hartree
72 C5 Ryd(3d) 0.000568827 - 1.958986761 Hartree
73 C5 Ryd(3d) 0.000486456 - 1.954783526 Hartree
74 C5 Ryd(3d) 0.000758095 - 2.419282735 Hartree
75 C5 Ryd(3d) 0.000669692 - 2.210932668 Hartree
76 C6 Cor(1s) 1.999996040 - -10.213980318 Hartree
77 C6 Val(2s) 0.834954072 - -0.038010262 Hartree
78 C6 Ryd(3s) 0.000880798 - 1.072948591 Hartree
79 C6 Ryd(4s) 0.000086539 - 4.261752705 Hartree
80 C6 Val(2p) 0.894015352 - 0.033763708 Hartree
81 C6 Ryd(3p) 0.004303481 - 1.179786292 Hartree
82 C6 Val(2p) 1.088586068 - -0.007742978 Hartree
83 C6 Ryd(3p) 0.005197843 - 1.012860058 Hartree
84 C6 Val(2p) 1.023797064 - -0.087021548 Hartree
85 C6 Ryd(3p) 0.002560070 - 0.722705218 Hartree
86 C6 Ryd(3d) 0.000958145 - 2.519826111 Hartree
87 C6 Ryd(3d) 0.001383108 - 2.043681096 Hartree
88 C6 Ryd(3d) 0.000540783 - 2.050385670 Hartree
89 C6 Ryd(3d) 0.001074752 - 2.440626279 Hartree
90 C6 Ryd(3d) 0.000561788 - 2.282218936 Hartree
91 C7 Cor(1s) 1.999996347 - -10.183195681 Hartree
92 C7 Val(2s) 0.955359336 - -0.076619545 Hartree
93 C7 Ryd(3s) 0.000611626 - 1.231086634 Hartree
94 C7 Ryd(4s) 0.000070936 - 4.102014141 Hartree
95 C7 Val(2p) 1.101000637 - -0.002143653 Hartree
96 C7 Ryd(3p) 0.003779857 - 0.900064503 Hartree
97 C7 Val(2p) 1.143220270 - -0.027447313 Hartree
98 C7 Ryd(3p) 0.004193013 - 0.998032600 Hartree
99 C7 Val(2p) 1.029069520 - -0.090586582 Hartree
100 C7 Ryd(3p) 0.000812400 - 0.690067464 Hartree
101 C7 Ryd(3d) 0.000964633 - 2.349574586 Hartree
102 C7 Ryd(3d) 0.000618388 - 1.951172220 Hartree
103 C7 Ryd(3d) 0.000509658 - 1.965176074 Hartree
104 C7 Ryd(3d) 0.000717734 - 2.398067622 Hartree
105 C7 Ryd(3d) 0.000656871 - 2.203769060 Hartree
106 C8 Cor(1s) 1.999996306 - -10.180896661 Hartree
107 C8 Val(2s) 0.963843112 - -0.080518143 Hartree
108 C8 Ryd(3s) 0.000726098 - 1.283651459 Hartree
109 C8 Ryd(4s) 0.000062739 - 4.040937921 Hartree
110 C8 Val(2p) 1.091307790 - 0.003688829 Hartree
111 C8 Ryd(3p) 0.004651089 - 0.838257909 Hartree
112 C8 Val(2p) 1.155078906 - -0.033008276 Hartree
113 C8 Ryd(3p) 0.004325202 - 1.035461567 Hartree
114 C8 Val(2p) 1.037159228 - -0.090087424 Hartree
115 C8 Ryd(3p) 0.001033061 - 0.663374001 Hartree
116 C8 Ryd(3d) 0.001015654 - 2.357064650 Hartree
117 C8 Ryd(3d) 0.000568409 - 1.963911309 Hartree
118 C8 Ryd(3d) 0.000511902 - 1.935235396 Hartree
119 C8 Ryd(3d) 0.000679052 - 2.371965382 Hartree
120 C8 Ryd(3d) 0.000682412 - 2.216954688 Hartree
121 H9 Val(1s) 0.751435122 - 0.117050754 Hartree
122 H9 Ryd(2s) 0.001225951 - 0.594252129 Hartree
123 H10 Val(1s) 0.761730218 - 0.109339171 Hartree
124 H10 Ryd(2s) 0.001026502 - 0.627705294 Hartree
125 N11 Cor(1s) 1.999999185 - -14.338447251 Hartree
126 N11 Val(2s) 1.232869723 - -0.384017494 Hartree
127 N11 Ryd(3s) 0.001034046 - 1.932249291 Hartree
128 N11 Ryd(4s) 0.000027960 - 3.794465895 Hartree
129 N11 Val(2p) 1.268114229 - -0.169316743 Hartree
130 N11 Ryd(3p) 0.001787333 - 1.214012880 Hartree
131 N11 Val(2p) 1.306966509 - -0.175226842 Hartree
132 N11 Ryd(3p) 0.002709666 - 1.263688694 Hartree
133 N11 Val(2p) 1.673037095 - -0.210068209 Hartree
134 N11 Ryd(3p) 0.005142443 - 0.983009713 Hartree
135 N11 Ryd(3d) 0.000523891 - 2.289326902 Hartree
136 N11 Ryd(3d) 0.001025603 - 2.077309828 Hartree
137 N11 Ryd(3d) 0.001059872 - 2.103378444 Hartree
138 N11 Ryd(3d) 0.001069106 - 2.420698493 Hartree
139 N11 Ryd(3d) 0.001297020 - 2.174550059 Hartree
140 C12 Cor(1s) 1.999994140 - -10.213266347 Hartree
141 C12 Val(2s) 1.032413058 - -0.168825805 Hartree
142 C12 Ryd(3s) 0.001439366 - 1.409515854 Hartree
143 C12 Ryd(4s) 0.000049599 - 4.327103275 Hartree
144 C12 Val(2p) 1.029881017 - -0.061144618 Hartree
145 C12 Ryd(3p) 0.001969431 - 0.708198623 Hartree
146 C12 Val(2p) 1.103760039 - -0.071198139 Hartree
147 C12 Ryd(3p) 0.003236217 - 0.791929690 Hartree
148 C12 Val(2p) 1.104037878 - -0.069411188 Hartree
149 C12 Ryd(3p) 0.002114494 - 0.691232044 Hartree
150 C12 Ryd(3d) 0.001022989 - 2.067896119 Hartree
151 C12 Ryd(3d) 0.000723371 - 2.047010366 Hartree
152 C12 Ryd(3d) 0.000904754 - 2.099561330 Hartree
153 C12 Ryd(3d) 0.000998041 - 2.207964254 Hartree
154 C12 Ryd(3d) 0.001970954 - 2.185136978 Hartree
155 H13 Val(1s) 0.756989330 - 0.098834918 Hartree
156 H13 Ryd(2s) 0.001200940 - 0.699067425 Hartree
157 C14 Cor(1s) 1.999993974 - -10.229864430 Hartree
158 C14 Val(2s) 1.029122717 - -0.177829919 Hartree
159 C14 Ryd(3s) 0.001551383 - 1.360293754 Hartree
160 C14 Ryd(4s) 0.000064973 - 4.329912966 Hartree
161 C14 Val(2p) 1.009360325 - -0.051758855 Hartree
162 C14 Ryd(3p) 0.004393619 - 0.621939315 Hartree
163 C14 Val(2p) 0.839770756 - -0.044969436 Hartree
164 C14 Ryd(3p) 0.003080470 - 0.668460319 Hartree
165 C14 Val(2p) 1.219239437 - -0.088069943 Hartree
166 C14 Ryd(3p) 0.003910195 - 0.832543880 Hartree
167 C14 Ryd(3d) 0.001486923 - 2.127363056 Hartree
168 C14 Ryd(3d) 0.000764404 - 2.018232426 Hartree
169 C14 Ryd(3d) 0.001845530 - 2.091950057 Hartree
170 C14 Ryd(3d) 0.001452343 - 2.204560750 Hartree
171 C14 Ryd(3d) 0.001327873 - 2.123736918 Hartree
172 H15 Val(1s) 0.766722124 - 0.101273395 Hartree
173 H15 Ryd(2s) 0.001009317 - 0.622704743 Hartree
174 H16 Val(1s) 0.795554884 - 0.081315304 Hartree
175 H16 Ryd(2s) 0.003136992 - 0.672534658 Hartree
176 O17 Cor(1s) 1.999997989 - -19.146478980 Hartree
177 O17 Val(2s) 1.627053611 - -0.688586445 Hartree
178 O17 Ryd(3s) 0.001068338 - 1.734601525 Hartree
179 O17 Ryd(4s) 0.000042389 - 3.813306674 Hartree
180 O17 Val(2p) 1.769112553 - -0.285324323 Hartree
181 O17 Ryd(3p) 0.002183728 - 1.150498455 Hartree
182 O17 Val(2p) 1.397569417 - -0.246880402 Hartree
183 O17 Ryd(3p) 0.001043483 - 1.389088198 Hartree
184 O17 Val(2p) 1.771516092 - -0.276090022 Hartree
185 O17 Ryd(3p) 0.002259608 - 1.184645210 Hartree
186 O17 Ryd(3d) 0.001922771 - 2.300171843 Hartree
187 O17 Ryd(3d) 0.002315933 - 2.071133405 Hartree
188 O17 Ryd(3d) 0.000980814 - 2.174699966 Hartree
189 O17 Ryd(3d) 0.001460728 - 2.129718255 Hartree
190 O17 Ryd(3d) 0.001543145 - 2.065359921 Hartree
191 C18 Cor(1s) 1.999993928 - -10.230058277 Hartree
192 C18 Val(2s) 1.027836629 - -0.176790073 Hartree
193 C18 Ryd(3s) 0.001557200 - 1.374175638 Hartree
194 C18 Ryd(4s) 0.000064514 - 4.331882647 Hartree
195 C18 Val(2p) 0.981765974 - -0.047376924 Hartree
196 C18 Ryd(3p) 0.004549781 - 0.610656789 Hartree
197 C18 Val(2p) 1.042191241 - -0.070288153 Hartree
198 C18 Ryd(3p) 0.004494030 - 0.834856423 Hartree
199 C18 Val(2p) 1.041186620 - -0.065641275 Hartree
200 C18 Ryd(3p) 0.002384399 - 0.675623247 Hartree
201 C18 Ryd(3d) 0.001445863 - 2.101110116 Hartree
202 C18 Ryd(3d) 0.000790687 - 2.046786717 Hartree
203 C18 Ryd(3d) 0.001275730 - 2.093985559 Hartree
204 C18 Ryd(3d) 0.001195622 - 2.152877335 Hartree
205 C18 Ryd(3d) 0.002169682 - 2.173187829 Hartree
206 C19 Cor(1s) 1.999994150 - -10.212606072 Hartree
207 C19 Val(2s) 1.028093945 - -0.167434667 Hartree
208 C19 Ryd(3s) 0.001490649 - 1.411748660 Hartree
209 C19 Ryd(4s) 0.000050009 - 4.324038843 Hartree
210 C19 Val(2p) 1.056440235 - -0.065178191 Hartree
211 C19 Ryd(3p) 0.002713135 - 0.810516783 Hartree
212 C19 Val(2p) 0.963652705 - -0.048472960 Hartree
213 C19 Ryd(3p) 0.002059848 - 0.626607804 Hartree
214 C19 Val(2p) 1.233897936 - -0.091918685 Hartree
215 C19 Ryd(3p) 0.003172411 - 0.846099053 Hartree
216 C19 Ryd(3d) 0.000985574 - 2.149387715 Hartree
217 C19 Ryd(3d) 0.000740551 - 2.003587524 Hartree
218 C19 Ryd(3d) 0.001789157 - 2.113673446 Hartree
219 C19 Ryd(3d) 0.000928979 - 2.245827174 Hartree
220 C19 Ryd(3d) 0.001139573 - 2.125220898 Hartree
221 H20 Val(1s) 0.752828205 - 0.096334541 Hartree
222 H20 Ryd(2s) 0.001574367 - 0.674693854 Hartree
223 H21 Val(1s) 0.787889394 - 0.080483295 Hartree
224 H21 Ryd(2s) 0.004216180 - 0.697450855 Hartree
225 H22 Val(1s) 0.767106818 - 0.101156420 Hartree
226 H22 Ryd(2s) 0.001026918 - 0.622902837 Hartree
227 H23 Val(1s) 0.794522542 - 0.082671628 Hartree
228 H23 Ryd(2s) 0.003090057 - 0.673366156 Hartree
229 H24 Val(1s) 0.783684051 - 0.087100973 Hartree
230 H24 Ryd(2s) 0.004186001 - 0.675503566 Hartree
231 H25 Val(1s) 0.761685580 - 0.109562101 Hartree
232 H25 Ryd(2s) 0.000897423 - 0.653314448 Hartree
233 H26 Val(1s) 0.760740971 - 0.105734318 Hartree
234 H26 Ryd(2s) 0.000850455 - 0.644286491 Hartree
235 H27 Val(1s) 0.770919396 - 0.092665516 Hartree
236 H27 Ryd(2s) 0.000493889 - 0.606224459 Hartree
237 H28 Val(1s) 0.796199932 - 0.069169334 Hartree
238 H28 Ryd(2s) 0.001955830 - 0.663122734 Hartree
239 H29 Val(1s) 0.796282168 - 0.069053206 Hartree
240 H29 Ryd(2s) 0.001983620 - 0.664173982 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994187 - -10.237393726 Hartree
2 CR(1)O2 s(100.00%) 1.999997715 - -19.171191691 Hartree
3 CR(1)C3 s(100.00%) 1.999995566 - -10.237201144 Hartree
4 CR(1)C4 s(100.00%) 1.999996355 - -10.183694972 Hartree
5 CR(1)C5 s(100.00%) 1.999996365 - -10.183295535 Hartree
6 CR(1)C6 s(100.00%) 1.999996040 - -10.213980318 Hartree
7 CR(1)C7 s(100.00%) 1.999996347 - -10.183195681 Hartree
8 CR(1)C8 s(100.00%) 1.999996306 - -10.180896661 Hartree
9 CR(1)N11 s(100.00%) 1.999999185 - -14.338447251 Hartree
10 CR(1)C12 s(100.00%) 1.999994140 - -10.213266347 Hartree
11 CR(1)C14 s(100.00%) 1.999993974 - -10.229864430 Hartree
12 CR(1)O17 s(100.00%) 1.999997989 - -19.146478980 Hartree
13 CR(1)C18 s(100.00%) 1.999993928 - -10.230058277 Hartree
14 CR(1)C19 s(100.00%) 1.999994150 - -10.212606072 Hartree
15 LP(1)O2 s(39.28%)p1.54(60.64%)d0.00(0.08%) 1.963786597 - -0.470164304 Hartree
16 LP(2)O2 s(0.00%)p1.00(99.89%)d0.00(0.11%) 1.848439244 - -0.297593528 Hartree
17 LP(1)N11 s(10.31%)p8.69(89.64%)d0.00(0.05%) 1.826350499 - -0.244606166 Hartree
18 LP(1)O17 s(45.43%)p1.20(54.49%)d0.00(0.07%) 1.967564864 - -0.482137308 Hartree
19 LP(2)O17 s(0.00%)p1.00(99.89%)d0.00(0.10%) 1.919417641 - -0.279670276 Hartree
20 BD(1)C1(O2) 1s(20.70%)p3.82(79.07%)d0.01(0.24%) 0.643581704 - -0.027836608 Hartree
21 BD(1)O2(C1) 2s(28.13%)p2.55(71.73%)d0.00(0.14%) 1.356817795 - -0.393110413 Hartree
22 BD(1)C1(H27) 1s(26.08%)p2.83(73.82%)d0.00(0.10%) 1.227968726 - -0.128351920 Hartree
23 BD(1)H27(C1) 27s(100.00%) 0.770918778 - 0.093183577 Hartree
24 BD(1)C1(H28) 1s(26.64%)p2.75(73.26%)d0.00(0.10%) 1.220866416 - -0.136735873 Hartree
25 BD(1)H28(C1) 28s(100.00%) 0.796179145 - 0.072094828 Hartree
26 BD(1)C1(H29) 1s(26.64%)p2.75(73.26%)d0.00(0.10%) 1.220858970 - -0.136775306 Hartree
27 BD(1)H29(C1) 29s(100.00%) 0.796260980 - 0.072006906 Hartree
28 BD(1)O2(C3) 2s(32.54%)p2.07(67.32%)d0.00(0.14%) 1.352605509 - -0.399052087 Hartree
29 BD(1)C3(O2) 3s(25.46%)p2.92(74.36%)d0.01(0.18%) 0.667486401 - 0.006656951 Hartree
30 BD(1)C3(C4) 3s(38.12%)p1.62(61.83%)d0.00(0.05%) 1.004330040 - -0.008862586 Hartree
31 BD(1)C4(C3) 4s(34.63%)p1.89(65.29%)d0.00(0.07%) 1.004142609 - -0.003260073 Hartree
32 BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.005578413 - -0.101794778 Hartree
33 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.069930935 - -0.101616203 Hartree
34 BD(1)C3(C8) 3s(36.21%)p1.76(63.73%)d0.00(0.05%) 1.006508781 - -0.009579518 Hartree
35 BD(1)C8(C3) 8s(34.32%)p1.91(65.60%)d0.00(0.07%) 0.990794165 - 0.000300792 Hartree
36 BD(1)C4(C5) 4s(36.10%)p1.77(63.84%)d0.00(0.06%) 0.995094956 - 0.010842011 Hartree
37 BD(1)C5(C4) 5s(35.75%)p1.80(64.19%)d0.00(0.06%) 0.990296774 - 0.011314573 Hartree
38 BD(1)C4(H26) 4s(29.19%)p2.42(70.74%)d0.00(0.07%) 1.231277192 - -0.109420205 Hartree
39 BD(1)H26(C4) 26s(100.00%) 0.760739690 - 0.106450105 Hartree
40 BD(1)C5(C6) 5s(35.34%)p1.83(64.60%)d0.00(0.07%) 0.989786797 - 0.009665145 Hartree
41 BD(1)C6(C5) 6s(35.90%)p1.78(64.05%)d0.00(0.05%) 1.011581950 - -0.003051025 Hartree
42 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.043614218 - -0.097873548 Hartree
43 BD(2)C6(C5) 6s(0.01%)p1.00(99.95%)d0.00(0.04%) 1.023980267 - -0.095327222 Hartree
44 BD(1)C5(H25) 5s(28.84%)p2.47(71.09%)d0.00(0.07%) 1.230825173 - -0.105788197 Hartree
45 BD(1)H25(C5) 25s(100.00%) 0.761684236 - 0.110292072 Hartree
46 BD(1)C6(C7) 6s(34.75%)p1.88(65.19%)d0.00(0.05%) 1.012590478 - -0.007317289 Hartree
47 BD(1)C7(C6) 7s(34.97%)p1.86(64.96%)d0.00(0.07%) 0.985445347 - 0.006128457 Hartree
48 BD(1)C6(N11) 6s(29.23%)p2.42(70.67%)d0.00(0.10%) 0.795872283 - 0.018321421 Hartree
49 BD(1)N11(C6) 11s(32.72%)p2.05(67.19%)d0.00(0.09%) 1.215783013 - -0.220658667 Hartree
50 BD(1)C7(C8) 7s(36.25%)p1.76(63.68%)d0.00(0.06%) 0.994776235 - 0.015647441 Hartree
51 BD(1)C8(C7) 8s(36.40%)p1.75(63.54%)d0.00(0.06%) 0.991778219 - 0.018049883 Hartree
52 BD(2)C7(C8) 7s(0.01%)p99.99(99.94%)d3.33(0.05%) 1.022088055 - -0.096197808 Hartree
53 BD(2)C8(C7) 8s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.029584214 - -0.095003574 Hartree
54 BD(1)C7(H10) 7s(28.68%)p2.48(71.25%)d0.00(0.07%) 1.230890932 - -0.105991576 Hartree
55 BD(1)H10(C7) 10s(100.00%) 0.761728286 - 0.110207500 Hartree
56 BD(1)C8(H9) 8s(29.21%)p2.42(70.72%)d0.00(0.07%) 1.240239914 - -0.105806535 Hartree
57 BD(1)H9(C8) 9s(100.00%) 0.751432188 - 0.118129614 Hartree
58 BD(1)N11(C12) 11s(27.60%)p2.62(72.32%)d0.00(0.07%) 1.222237404 - -0.232723039 Hartree
59 BD(1)C12(N11) 12s(23.36%)p3.28(76.51%)d0.01(0.13%) 0.779895898 - -0.021651216 Hartree
60 BD(1)N11(C19) 11s(29.28%)p2.41(70.65%)d0.00(0.08%) 1.221347777 - -0.233979957 Hartree
61 BD(1)C19(N11) 19s(23.69%)p3.22(76.18%)d0.01(0.13%) 0.783774444 - -0.016672036 Hartree
62 BD(1)C12(H13) 12s(24.78%)p3.03(75.13%)d0.00(0.09%) 1.233217721 - -0.120502036 Hartree
63 BD(1)H13(C12) 13s(100.00%) 0.756987409 - 0.099770192 Hartree
64 BD(1)C12(C14) 12s(27.56%)p2.63(72.38%)d0.00(0.06%) 1.027606622 - -0.078728874 Hartree
65 BD(1)C14(C12) 14s(29.18%)p2.43(70.76%)d0.00(0.07%) 0.988762536 - -0.070141918 Hartree
66 BD(1)C12(H24) 12s(24.35%)p3.10(75.56%)d0.00(0.09%) 1.235156999 - -0.124358237 Hartree
67 BD(1)H24(C12) 24s(100.00%) 0.783606523 - 0.092773594 Hartree
68 BD(1)C14(H15) 14s(25.24%)p2.96(74.66%)d0.00(0.10%) 1.228580774 - -0.118558315 Hartree
69 BD(1)H15(C14) 15s(100.00%) 0.766718603 - 0.102516008 Hartree
70 BD(1)C14(H16) 14s(25.42%)p2.93(74.48%)d0.00(0.10%) 1.222907816 - -0.124706923 Hartree
71 BD(1)H16(C14) 16s(100.00%) 0.795505747 - 0.085794731 Hartree
72 BD(1)C14(O17) 14s(20.16%)p3.95(79.63%)d0.01(0.21%) 0.666330828 - -0.020264779 Hartree
73 BD(1)O17(C14) 17s(27.24%)p2.67(72.60%)d0.01(0.16%) 1.343727779 - -0.365724713 Hartree
74 BD(1)O17(C18) 17s(27.29%)p2.66(72.55%)d0.01(0.16%) 1.343564763 - -0.365980231 Hartree
75 BD(1)C18(O17) 18s(20.21%)p3.94(79.58%)d0.01(0.21%) 0.666222565 - -0.020212289 Hartree
76 BD(1)C18(C19) 18s(29.11%)p2.43(70.82%)d0.00(0.07%) 0.983399693 - -0.067799212 Hartree
77 BD(1)C19(C18) 19s(27.49%)p2.64(72.45%)d0.00(0.06%) 1.032550397 - -0.079007946 Hartree
78 BD(1)C18(H22) 18s(25.22%)p2.96(74.68%)d0.00(0.10%) 1.228584716 - -0.118441899 Hartree
79 BD(1)H22(C18) 22s(100.00%) 0.767103193 - 0.102416735 Hartree
80 BD(1)C18(H23) 18s(25.45%)p2.93(74.45%)d0.00(0.10%) 1.223878641 - -0.124479180 Hartree
81 BD(1)H23(C18) 23s(100.00%) 0.794474606 - 0.087103513 Hartree
82 BD(1)C19(H20) 19s(24.38%)p3.10(75.53%)d0.00(0.09%) 1.238459767 - -0.124112783 Hartree
83 BD(1)H20(C19) 20s(100.00%) 0.752822676 - 0.097926351 Hartree
84 BD(1)C19(H21) 19s(24.50%)p3.08(75.41%)d0.00(0.09%) 1.232982235 - -0.127807033 Hartree
85 BD(1)H21(C19) 21s(100.00%) 0.787806669 - 0.086342959 Hartree
86 RY(1)C1 s(21.15%)p2.48(52.44%)d1.25(26.41%) 0.002135827 - 1.129426518 Hartree
87 RY(2)C1 s(1.17%)p82.80(96.63%)d1.89(2.20%) 0.001578899 - 0.782458037 Hartree
88 RY(3)C1 s(0.00%)p1.00(0.08%)d99.99(99.92%) 0.001350282 - 2.023702778 Hartree
89 RY(4)C1 s(8.92%)p2.07(18.42%)d8.15(72.66%) 0.000310050 - 1.747379813 Hartree
90 RY(5)C1 s(0.02%)p99.99(97.08%)d99.99(2.90%) 0.000262400 - 0.595489179 Hartree
91 RY(6)C1 s(13.54%)p0.17(2.36%)d6.21(84.10%) 0.000032990 - 2.059081135 Hartree
92 RY(7)C1 s(44.36%)p0.03(1.34%)d1.22(54.31%) 0.000005629 - 3.002974906 Hartree
93 RY(8)C1 s(50.06%)p0.14(6.76%)d0.86(43.18%) 0.000000205 - 2.892198549 Hartree
94 RY(9)C1 s(0.02%)p99.99(2.90%)d99.99(97.08%) 0.000001044 - 1.918149174 Hartree
95 RY(10)C1 s(60.71%)p0.37(22.59%)d0.28(16.70%) 0.000001973 - 1.336781808 Hartree
96 RY(1)O2 s(19.15%)p3.80(72.68%)d0.43(8.17%) 0.002627912 - 1.143872414 Hartree
97 RY(2)O2 s(0.01%)p1.00(97.39%)d0.03(2.60%) 0.002313949 - 1.067038026 Hartree
98 RY(3)O2 s(7.42%)p9.94(73.69%)d2.55(18.89%) 0.000514280 - 1.892912444 Hartree
99 RY(4)O2 s(0.00%)p1.00(0.20%)d99.99(99.80%) 0.000211326 - 1.973726378 Hartree
100 RY(5)O2 s(65.51%)p0.46(29.95%)d0.07(4.54%) 0.000119661 - 2.326151436 Hartree
101 RY(6)O2 s(44.39%)p0.19(8.61%)d1.06(47.00%) 0.000051178 - 2.654852386 Hartree
102 RY(7)O2 s(40.34%)p0.13(5.34%)d1.35(54.32%) 0.000019441 - 2.884814469 Hartree
103 RY(8)O2 s(0.01%)p1.00(2.51%)d38.83(97.48%) 0.000011377 - 1.884481307 Hartree
104 RY(9)O2 s(11.47%)p0.72(8.21%)d7.00(80.32%) 0.000007717 - 2.457144232 Hartree
105 RY(10)O2 s(11.75%)p0.16(1.83%)d7.36(86.42%) 0.000003892 - 2.191801114 Hartree
106 RY(1)C3 s(1.14%)p84.70(96.41%)d2.16(2.45%) 0.006457623 - 0.996210942 Hartree
107 RY(2)C3 s(0.02%)p99.99(85.73%)d99.99(14.25%) 0.004174796 - 1.252102883 Hartree
108 RY(3)C3 s(0.00%)p1.00(0.36%)d99.99(99.64%) 0.001876014 - 1.998837838 Hartree
109 RY(4)C3 s(49.84%)p0.02(0.85%)d0.99(49.32%) 0.001474132 - 1.886243467 Hartree
110 RY(5)C3 s(0.01%)p1.00(1.12%)d88.25(98.87%) 0.000725074 - 1.924539775 Hartree
111 RY(6)C3 s(0.01%)p99.99(98.55%)d97.61(1.43%) 0.000554920 - 0.680328269 Hartree
112 RY(7)C3 s(29.90%)p0.30(9.03%)d2.04(61.07%) 0.000196881 - 1.995386951 Hartree
113 RY(8)C3 s(59.51%)p0.08(4.90%)d0.60(35.59%) 0.000097115 - 2.837389941 Hartree
114 RY(9)C3 s(53.45%)p0.05(2.86%)d0.82(43.69%) 0.000053295 - 3.190814066 Hartree
115 RY(10)C3 s(6.33%)p0.05(0.32%)d14.76(93.36%) 0.000003309 - 2.374407090 Hartree
116 RY(1)C4 s(0.09%)p99.99(92.75%)d81.91(7.16%) 0.003720847 - 1.277035873 Hartree
117 RY(2)C4 s(0.23%)p99.99(98.81%)d4.29(0.97%) 0.002338003 - 0.861138801 Hartree
118 RY(3)C4 s(0.00%)p1.00(55.23%)d0.81(44.77%) 0.000861922 - 1.219749560 Hartree
119 RY(4)C4 s(0.02%)p99.99(40.64%)d99.99(59.34%) 0.000539047 - 1.400208460 Hartree
120 RY(5)C4 s(87.22%)p0.00(0.06%)d0.15(12.72%) 0.000271202 - 1.243986504 Hartree
121 RY(6)C4 s(15.17%)p0.08(1.28%)d5.51(83.54%) 0.000068992 - 2.267576846 Hartree
122 RY(7)C4 s(66.43%)p0.03(1.67%)d0.48(31.90%) 0.000056601 - 3.647786783 Hartree
123 RY(8)C4 s(26.93%)p0.21(5.61%)d2.50(67.45%) 0.000024203 - 2.704063190 Hartree
124 RY(9)C4 s(1.59%)p2.60(4.12%)d59.48(94.30%) 0.000020223 - 1.826662025 Hartree
125 RY(10)C4 s(2.41%)p0.00(0.00%)d40.55(97.59%) 0.000001283 - 2.356839835 Hartree
126 RY(1)C5 s(0.09%)p99.99(93.12%)d76.78(6.79%) 0.004033196 - 1.271422919 Hartree
127 RY(2)C5 s(0.03%)p99.99(97.83%)d65.49(2.14%) 0.002167964 - 0.937758664 Hartree
128 RY(3)C5 s(3.38%)p22.86(77.29%)d5.72(19.33%) 0.000890921 - 0.907070289 Hartree
129 RY(4)C5 s(0.14%)p99.99(14.87%)d99.99(84.99%) 0.000668924 - 1.760986819 Hartree
130 RY(5)C5 s(91.33%)p0.04(3.53%)d0.06(5.14%) 0.000278546 - 1.118764669 Hartree
131 RY(6)C5 s(22.50%)p0.06(1.37%)d3.38(76.14%) 0.000070485 - 2.648393202 Hartree
132 RY(7)C5 s(70.86%)p0.01(0.69%)d0.40(28.45%) 0.000042527 - 3.593062063 Hartree
133 RY(8)C5 s(1.02%)p4.60(4.68%)d92.65(94.30%) 0.000030514 - 2.083389959 Hartree
134 RY(9)C5 s(10.30%)p0.63(6.46%)d8.08(83.24%) 0.000012667 - 2.251665018 Hartree
135 RY(10)C5 s(0.42%)p0.80(0.34%)d99.99(99.24%) 0.000002732 - 2.329561525 Hartree
136 RY(1)C6 s(0.10%)p99.99(94.51%)d53.26(5.39%) 0.005403117 - 1.112536463 Hartree
137 RY(2)C6 s(0.37%)p99.99(86.09%)d37.01(13.55%) 0.004272124 - 1.385430626 Hartree
138 RY(3)C6 s(8.49%)p8.50(72.12%)d2.29(19.39%) 0.002594006 - 1.064284327 Hartree
139 RY(4)C6 s(9.32%)p2.85(26.58%)d6.87(64.10%) 0.001155659 - 1.749729878 Hartree
140 RY(5)C6 s(9.33%)p0.07(0.66%)d9.64(90.01%) 0.000664414 - 1.865134358 Hartree
141 RY(6)C6 s(69.61%)p0.06(4.09%)d0.38(26.30%) 0.000519846 - 1.310257786 Hartree
142 RY(7)C6 s(1.22%)p5.34(6.51%)d75.63(92.27%) 0.000149412 - 2.269541194 Hartree
143 RY(8)C6 s(81.56%)p0.03(2.29%)d0.20(16.15%) 0.000070152 - 3.878082106 Hartree
144 RY(9)C6 s(15.87%)p0.45(7.12%)d4.85(77.01%) 0.000038225 - 2.596895217 Hartree
145 RY(10)C6 s(4.23%)p0.04(0.16%)d22.58(95.61%) 0.000007931 - 2.343262038 Hartree
146 RY(1)C7 s(0.16%)p99.99(93.45%)d39.72(6.39%) 0.004351267 - 1.294406822 Hartree
147 RY(2)C7 s(0.05%)p99.99(98.43%)d28.62(1.51%) 0.002422933 - 0.800721414 Hartree
148 RY(3)C7 s(0.33%)p35.75(11.75%)d99.99(87.92%) 0.000732068 - 1.798663794 Hartree
149 RY(4)C7 s(1.35%)p59.47(80.26%)d13.63(18.39%) 0.000434529 - 0.877178362 Hartree
150 RY(5)C7 s(96.57%)p0.02(1.72%)d0.02(1.71%) 0.000265631 - 1.090641683 Hartree
151 RY(6)C7 s(8.40%)p0.20(1.70%)d10.70(89.90%) 0.000093512 - 2.466319430 Hartree
152 RY(7)C7 s(81.15%)p0.01(0.46%)d0.23(18.39%) 0.000042868 - 3.818475755 Hartree
153 RY(8)C7 s(4.20%)p1.34(5.62%)d21.47(90.18%) 0.000023088 - 2.004893464 Hartree
154 RY(9)C7 s(7.72%)p0.80(6.18%)d11.16(86.10%) 0.000014236 - 2.280141130 Hartree
155 RY(10)C7 s(0.14%)p4.12(0.60%)d99.99(99.26%) 0.000004175 - 2.341199441 Hartree
156 RY(1)C8 s(0.13%)p99.99(94.29%)d42.34(5.58%) 0.004622504 - 1.260308312 Hartree
157 RY(2)C8 s(0.14%)p99.99(98.30%)d10.72(1.55%) 0.002905117 - 0.776992517 Hartree
158 RY(3)C8 s(0.11%)p99.99(19.76%)d99.99(80.13%) 0.000676497 - 1.691864631 Hartree
159 RY(4)C8 s(1.40%)p54.19(75.82%)d16.28(22.78%) 0.000543339 - 0.925832661 Hartree
160 RY(5)C8 s(96.45%)p0.01(0.96%)d0.03(2.58%) 0.000314735 - 1.141874489 Hartree
161 RY(6)C8 s(2.27%)p0.70(1.60%)d42.25(96.13%) 0.000097664 - 2.344116529 Hartree
162 RY(7)C8 s(96.05%)p0.00(0.01%)d0.04(3.94%) 0.000046389 - 4.169131879 Hartree
163 RY(8)C8 s(0.35%)p10.42(3.63%)d99.99(96.02%) 0.000025597 - 1.801104966 Hartree
164 RY(9)C8 s(1.17%)p4.54(5.33%)d79.64(93.50%) 0.000013527 - 2.189465606 Hartree
165 RY(10)C8 s(1.98%)p0.24(0.48%)d49.32(97.55%) 0.000002774 - 2.388657113 Hartree
166 RY(1)H9 s(100.00%) 0.001228885 - 0.593173269 Hartree
167 RY(1)H10 s(100.00%) 0.001028433 - 0.626836965 Hartree
168 RY(1)N11 s(8.80%)p10.18(89.63%)d0.18(1.57%) 0.006932699 - 0.959061425 Hartree
169 RY(2)N11 s(8.48%)p9.62(81.55%)d1.18(9.97%) 0.001781253 - 1.524127431 Hartree
170 RY(3)N11 s(0.62%)p99.99(77.54%)d35.26(21.84%) 0.000975463 - 1.538549989 Hartree
171 RY(4)N11 s(3.17%)p0.76(2.39%)d29.83(94.44%) 0.000450719 - 2.073242974 Hartree
172 RY(5)N11 s(58.37%)p0.14(8.08%)d0.57(33.54%) 0.000324875 - 2.188742616 Hartree
173 RY(6)N11 s(18.70%)p0.60(11.19%)d3.75(70.10%) 0.000245113 - 2.028643357 Hartree
174 RY(7)N11 s(1.30%)p9.02(11.69%)d67.11(87.01%) 0.000152571 - 2.089257743 Hartree
175 RY(8)N11 s(1.89%)p7.02(13.27%)d44.90(84.84%) 0.000045304 - 2.051812912 Hartree
176 RY(9)N11 s(74.65%)p0.03(2.10%)d0.31(23.25%) 0.000019133 - 3.275160319 Hartree
177 RY(10)N11 s(24.11%)p0.11(2.75%)d3.03(73.15%) 0.000018673 - 2.517429975 Hartree
178 RY(1)C12 s(4.37%)p20.11(87.93%)d1.76(7.69%) 0.003836366 - 1.104899335 Hartree
179 RY(2)C12 s(25.81%)p1.58(40.87%)d1.29(33.33%) 0.001938443 - 1.358988293 Hartree
180 RY(3)C12 s(0.29%)p99.99(92.48%)d24.54(7.23%) 0.001257050 - 0.728579888 Hartree
181 RY(4)C12 s(9.11%)p2.39(21.80%)d7.59(69.09%) 0.000632640 - 1.738454091 Hartree
182 RY(5)C12 s(25.56%)p1.36(34.80%)d1.55(39.63%) 0.000432371 - 1.441249236 Hartree
183 RY(6)C12 s(38.90%)p0.27(10.64%)d1.30(50.46%) 0.000244662 - 1.913483161 Hartree
184 RY(7)C12 s(2.05%)p1.13(2.31%)d46.73(95.64%) 0.000176912 - 2.064206626 Hartree
185 RY(8)C12 s(0.43%)p16.38(7.00%)d99.99(92.57%) 0.000107319 - 2.124520150 Hartree
186 RY(9)C12 s(1.15%)p1.03(1.18%)d85.16(97.67%) 0.000014165 - 2.015746303 Hartree
187 RY(10)C12 s(92.29%)p0.02(1.40%)d0.07(6.31%) 0.000004040 - 4.020082064 Hartree
188 RY(1)H13 s(100.00%) 0.001202861 - 0.698132152 Hartree
189 RY(1)C14 s(1.18%)p79.39(93.33%)d4.68(5.50%) 0.003834397 - 1.004661744 Hartree
190 RY(2)C14 s(5.20%)p14.49(75.33%)d3.74(19.47%) 0.003344754 - 0.988292203 Hartree
191 RY(3)C14 s(18.18%)p0.55(9.95%)d3.95(71.88%) 0.001691490 - 1.793797301 Hartree
192 RY(4)C14 s(4.18%)p16.85(70.40%)d6.08(25.42%) 0.000895742 - 1.036399813 Hartree
193 RY(5)C14 s(7.67%)p2.03(15.55%)d10.00(76.78%) 0.000513341 - 1.807741540 Hartree
194 RY(6)C14 s(56.98%)p0.16(9.02%)d0.60(34.00%) 0.000244842 - 1.808747005 Hartree
195 RY(7)C14 s(2.25%)p5.51(12.39%)d37.99(85.37%) 0.000167365 - 2.021899620 Hartree
196 RY(8)C14 s(18.65%)p0.44(8.26%)d3.92(73.09%) 0.000085637 - 2.057530216 Hartree
197 RY(9)C14 s(82.25%)p0.03(2.44%)d0.19(15.31%) 0.000008672 - 3.853640315 Hartree
198 RY(10)C14 s(3.47%)p1.10(3.81%)d26.68(92.72%) 0.000002756 - 1.977327468 Hartree
199 RY(1)H15 s(100.00%) 0.001012838 - 0.621462130 Hartree
200 RY(1)H16 s(100.00%) 0.003186129 - 0.668055231 Hartree
201 RY(1)O17 s(2.77%)p34.00(94.07%)d1.15(3.17%) 0.002854043 - 1.123856345 Hartree
202 RY(2)O17 s(17.20%)p4.20(72.24%)d0.61(10.56%) 0.002017718 - 1.117007878 Hartree
203 RY(3)O17 s(76.08%)p0.29(21.77%)d0.03(2.15%) 0.000479900 - 1.850878096 Hartree
204 RY(4)O17 s(0.10%)p99.99(66.01%)d99.99(33.89%) 0.000317058 - 2.037952482 Hartree
205 RY(5)O17 s(0.01%)p1.00(1.08%)d91.97(98.92%) 0.000089401 - 2.021790351 Hartree
206 RY(6)O17 s(11.86%)p0.45(5.33%)d6.98(82.81%) 0.000019155 - 2.170157259 Hartree
207 RY(7)O17 s(53.88%)p0.01(0.32%)d0.85(45.80%) 0.000012338 - 3.146544828 Hartree
208 RY(8)O17 s(27.24%)p0.18(4.87%)d2.49(67.89%) 0.000002868 - 2.421760269 Hartree
209 RY(9)O17 s(1.32%)p23.56(31.12%)d51.14(67.56%) 0.000003315 - 1.925766610 Hartree
210 RY(10)O17 s(9.57%)p0.38(3.65%)d9.06(86.77%) 0.000001768 - 2.194140673 Hartree
211 RY(1)C18 s(1.10%)p84.97(93.69%)d4.73(5.21%) 0.003878188 - 0.993123233 Hartree
212 RY(2)C18 s(4.60%)p16.51(75.96%)d4.23(19.44%) 0.003359172 - 0.987587328 Hartree
213 RY(3)C18 s(18.69%)p0.49(9.22%)d3.86(72.09%) 0.001700679 - 1.804988041 Hartree
214 RY(4)C18 s(3.64%)p18.52(67.48%)d7.92(28.87%) 0.000866026 - 1.090092868 Hartree
215 RY(5)C18 s(6.54%)p2.70(17.65%)d11.58(75.80%) 0.000497405 - 1.782353572 Hartree
216 RY(6)C18 s(62.13%)p0.13(8.36%)d0.47(29.51%) 0.000247243 - 1.736408390 Hartree
217 RY(7)C18 s(1.08%)p12.12(13.11%)d79.33(85.81%) 0.000159896 - 1.998488646 Hartree
218 RY(8)C18 s(18.22%)p0.42(7.68%)d4.07(74.11%) 0.000099654 - 2.164920333 Hartree
219 RY(9)C18 s(80.46%)p0.04(3.48%)d0.20(16.06%) 0.000010262 - 3.804668239 Hartree
220 RY(10)C18 s(3.53%)p1.09(3.85%)d26.25(92.62%) 0.000003832 - 2.003347807 Hartree
221 RY(1)C19 s(2.00%)p44.84(89.62%)d4.19(8.38%) 0.004041240 - 1.091029127 Hartree
222 RY(2)C19 s(22.75%)p2.77(62.90%)d0.63(14.35%) 0.002271152 - 1.171120696 Hartree
223 RY(3)C19 s(0.16%)p99.99(86.60%)d80.85(13.24%) 0.001226305 - 0.805546566 Hartree
224 RY(4)C19 s(1.80%)p16.06(28.83%)d38.64(69.37%) 0.000868040 - 1.652420227 Hartree
225 RY(5)C19 s(31.08%)p0.38(11.87%)d1.84(57.05%) 0.000435343 - 1.739331765 Hartree
226 RY(6)C19 s(42.88%)p0.24(10.35%)d1.09(46.77%) 0.000250739 - 1.887554570 Hartree
227 RY(7)C19 s(1.04%)p2.70(2.82%)d92.08(96.13%) 0.000180354 - 2.030345187 Hartree
228 RY(8)C19 s(3.07%)p1.85(5.67%)d29.72(91.26%) 0.000080600 - 2.178906325 Hartree
229 RY(9)C19 s(13.94%)p0.06(0.85%)d6.11(85.21%) 0.000027191 - 2.279023134 Hartree
230 RY(10)C19 s(81.21%)p0.01(0.92%)d0.22(17.86%) 0.000006899 - 3.796025601 Hartree
231 RY(1)H20 s(100.00%) 0.001579896 - 0.673102044 Hartree
232 RY(1)H21 s(100.00%) 0.004298905 - 0.691591192 Hartree
233 RY(1)H22 s(100.00%) 0.001030543 - 0.621642521 Hartree
234 RY(1)H23 s(100.00%) 0.003137994 - 0.668934271 Hartree
235 RY(1)H24 s(100.00%) 0.004263529 - 0.669830945 Hartree
236 RY(1)H25 s(100.00%) 0.000898767 - 0.652584477 Hartree
237 RY(1)H26 s(100.00%) 0.000851736 - 0.643570704 Hartree
238 RY(1)H27 s(100.00%) 0.000494507 - 0.605706398 Hartree
239 RY(1)H28 s(100.00%) 0.001976618 - 0.660197241 Hartree
240 RY(1)H29 s(100.00%) 0.002004809 - 0.661220281 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999994187 - -10.237393726 Hartree
2 CR(1)O2 2 1.999997715 - -19.171191691 Hartree
3 CR(1)C3 3 1.999995566 - -10.237201144 Hartree
4 CR(1)C4 4 1.999996355 - -10.183694972 Hartree
5 CR(1)C5 5 1.999996365 - -10.183295535 Hartree
6 CR(1)C6 6 1.999996040 - -10.213980318 Hartree
7 CR(1)C7 7 1.999996347 - -10.183195681 Hartree
8 CR(1)C8 8 1.999996306 - -10.180896661 Hartree
9 CR(1)N11 9 1.999999185 - -14.338447251 Hartree
10 CR(1)C12 10 1.999994140 - -10.213266347 Hartree
11 CR(1)C14 11 1.999993974 - -10.229864430 Hartree
12 CR(1)O17 12 1.999997989 - -19.146478980 Hartree
13 CR(1)C18 13 1.999993928 - -10.230058277 Hartree
14 CR(1)C19 14 1.999994150 - -10.212606072 Hartree
15 LP(1)O2 15 1.963786597 - -0.470164304 Hartree
16 LP(2)O2 16 1.848439244 - -0.297593528 Hartree
17 LP(1)N11 17 1.826350499 - -0.244606166 Hartree
18 LP(1)O17 18 1.967564864 - -0.482137308 Hartree
19 LP(2)O17 19 1.919417641 - -0.279670276 Hartree
20 BD(1)C1-O2 20, 21 1.993031736 - -0.722328576 Hartree
21 BD(1)C1-H27 22, 23 1.991022407 - -0.495024036 Hartree
22 BD(1)C1-H28 24, 25 1.996076867 - -0.497160785 Hartree
23 BD(1)C1-H29 26, 27 1.996045225 - -0.497160181 Hartree
24 BD(1)O2-C3 28, 29 1.991448610 - -0.772564370 Hartree
25 BD(1)C3-C4 30, 31 1.981329745 - -0.594092374 Hartree
26 BD(2)C3-C4 32, 33 1.684473020 - -0.245021304 Hartree
27 BD(1)C3-C8 34, 35 1.975446951 - -0.583102075 Hartree
28 BD(1)C4-C5 36, 37 1.973433095 - -0.571605998 Hartree
29 BD(1)C4-H26 38, 39 1.979439354 - -0.482714745 Hartree
30 BD(1)C5-C6 40, 41 1.976939149 - -0.580062999 Hartree
31 BD(2)C5-C6 42, 43 1.685437377 - -0.238644375 Hartree
32 BD(1)C5-H25 44, 45 1.980040368 - -0.478069400 Hartree
33 BD(1)C6-C7 46, 47 1.975247632 - -0.573009274 Hartree
34 BD(1)C6-N11 48, 49 1.982968208 - -0.648195527 Hartree
35 BD(1)C7-C8 50, 51 1.976139565 - -0.578434043 Hartree
36 BD(2)C7-C8 52, 53 1.734344704 - -0.239938111 Hartree
37 BD(1)C7-H10 54, 55 1.980266279 - -0.476437758 Hartree
38 BD(1)C8-H9 56, 57 1.979922712 - -0.473784774 Hartree
39 BD(1)N11-C12 58, 59 1.976231371 - -0.605979624 Hartree
40 BD(1)N11-C19 60, 61 1.982913154 - -0.614940024 Hartree
41 BD(1)C12-H13 62, 63 1.978507755 - -0.480132416 Hartree
42 BD(1)C12-C14 64, 65 1.989480880 - -0.536109272 Hartree
43 BD(1)C12-H24 66, 67 1.986152253 - -0.469154799 Hartree
44 BD(1)C14-H15 68, 69 1.981944756 - -0.481354168 Hartree
45 BD(1)C14-H16 70, 71 1.987969278 - -0.477689587 Hartree
46 BD(1)C14-O17 72, 73 1.990109448 - -0.699210224 Hartree
47 BD(1)O17-C18 74, 75 1.990257634 - -0.699941820 Hartree
48 BD(1)C18-C19 76, 77 1.988625191 - -0.534903938 Hartree
49 BD(1)C18-H22 78, 79 1.982237215 - -0.481202538 Hartree
50 BD(1)C18-H23 80, 81 1.988107150 - -0.477329097 Hartree
51 BD(1)C19-H20 82, 83 1.978192515 - -0.477854322 Hartree
52 BD(1)C19-H21 84, 85 1.985776842 - -0.471710244 Hartree
53 BD*(1)C1-O2 0.007367762 - 0.301381555 Hartree
54 BD*(1)C1-H27 0.007865097 - 0.459855694 Hartree
55 BD*(1)C1-H28 0.020968695 - 0.432519739 Hartree
56 BD*(1)C1-H29 0.021074724 - 0.432391781 Hartree
57 BD*(1)O2-C3 0.028643300 - 0.380169235 Hartree
58 BD*(1)C3-C4 0.027142904 - 0.581969715 Hartree
59 BD*(2)C3-C4 0.391036329 β 0.041610322 Hartree
60 BD*(1)C3-C8 0.021855994 β 0.573823349 Hartree
61 BD*(1)C4-C5 0.011958635 β 0.593762582 Hartree
62 BD*(1)C4-H26 0.012577528 β 0.479744644 Hartree
63 BD*(1)C5-C6 0.024429598 β 0.586677119 Hartree
64 BD*(2)C5-C6 0.382157108 β 0.045443605 Hartree
65 BD*(1)C5-H25 0.012469041 β 0.482573275 Hartree
66 BD*(1)C6-C7 0.022788194 β 0.571820443 Hartree
67 BD*(1)C6-N11 0.028687088 β 0.445858280 Hartree
68 BD*(1)C7-C8 0.010414889 β 0.612131367 Hartree
69 BD*(2)C7-C8 0.317327566 β 0.048736729 Hartree
70 BD*(1)C7-H10 0.012352939 β 0.480653681 Hartree
71 BD*(1)C8-H9 0.011749389 β 0.486107853 Hartree
72 BD*(1)N11-C12 0.025901932 β 0.351605369 Hartree
73 BD*(1)N11-C19 0.022209067 β 0.364288031 Hartree
74 BD*(1)C12-H13 0.011697376 β 0.459400572 Hartree
75 BD*(1)C12-C14 0.026888278 β 0.387238480 Hartree
76 BD*(1)C12-H24 0.032611269 β 0.437570156 Hartree
77 BD*(1)C14-H15 0.013354620 β 0.465311861 Hartree
78 BD*(1)C14-H16 0.030444285 β 0.438777395 Hartree
79 BD*(1)C14-O17 0.019949159 β 0.313220732 Hartree
80 BD*(1)O17-C18 0.019529694 β 0.313749300 Hartree
81 BD*(1)C18-C19 0.027324899 β 0.388096780 Hartree
82 BD*(1)C18-H22 0.013450694 β 0.465177374 Hartree
83 BD*(1)C18-H23 0.030246097 β 0.439953429 Hartree
84 BD*(1)C19-H20 0.013089928 β 0.451667890 Hartree
85 BD*(1)C19-H21 0.035012062 β 0.430246170 Hartree
86 RY(1)C1 86 0.002135827 β 1.129426518 Hartree
87 RY(2)C1 87 0.001578899 β 0.782458037 Hartree
88 RY(3)C1 88 0.001350282 β 2.023702778 Hartree
89 RY(4)C1 89 0.000310050 β 1.747379813 Hartree
90 RY(5)C1 90 0.000262400 β 0.595489179 Hartree
91 RY(6)C1 91 0.000032990 β 2.059081135 Hartree
92 RY(7)C1 92 0.000005629 β 3.002974906 Hartree
93 RY(8)C1 93 0.000000205 β 2.892198549 Hartree
94 RY(9)C1 94 0.000001044 β 1.918149174 Hartree
95 RY(10)C1 95 0.000001973 β 1.336781808 Hartree
96 RY(1)O2 96 0.002627912 β 1.143872414 Hartree
97 RY(2)O2 97 0.002313949 β 1.067038026 Hartree
98 RY(3)O2 98 0.000514280 β 1.892912444 Hartree
99 RY(4)O2 99 0.000211326 β 1.973726378 Hartree
100 RY(5)O2 100 0.000119661 β 2.326151436 Hartree
101 RY(6)O2 101 0.000051178 β 2.654852386 Hartree
102 RY(7)O2 102 0.000019441 β 2.884814469 Hartree
103 RY(8)O2 103 0.000011377 β 1.884481307 Hartree
104 RY(9)O2 104 0.000007717 β 2.457144232 Hartree
105 RY(10)O2 105 0.000003892 β 2.191801114 Hartree
106 RY(1)C3 106 0.006457623 β 0.996210942 Hartree
107 RY(2)C3 107 0.004174796 β 1.252102883 Hartree
108 RY(3)C3 108 0.001876014 β 1.998837838 Hartree
109 RY(4)C3 109 0.001474132 β 1.886243467 Hartree
110 RY(5)C3 110 0.000725074 β 1.924539775 Hartree
111 RY(6)C3 111 0.000554920 β 0.680328269 Hartree
112 RY(7)C3 112 0.000196881 β 1.995386951 Hartree
113 RY(8)C3 113 0.000097115 β 2.837389941 Hartree
114 RY(9)C3 114 0.000053295 β 3.190814066 Hartree
115 RY(10)C3 115 0.000003309 β 2.374407090 Hartree
116 RY(1)C4 116 0.003720847 β 1.277035873 Hartree
117 RY(2)C4 117 0.002338003 β 0.861138801 Hartree
118 RY(3)C4 118 0.000861922 β 1.219749560 Hartree
119 RY(4)C4 119 0.000539047 β 1.400208460 Hartree
120 RY(5)C4 120 0.000271202 β 1.243986504 Hartree
121 RY(6)C4 121 0.000068992 β 2.267576846 Hartree
122 RY(7)C4 122 0.000056601 β 3.647786783 Hartree
123 RY(8)C4 123 0.000024203 β 2.704063190 Hartree
124 RY(9)C4 124 0.000020223 β 1.826662025 Hartree
125 RY(10)C4 125 0.000001283 β 2.356839835 Hartree
126 RY(1)C5 126 0.004033196 β 1.271422919 Hartree
127 RY(2)C5 127 0.002167964 β 0.937758664 Hartree
128 RY(3)C5 128 0.000890921 β 0.907070289 Hartree
129 RY(4)C5 129 0.000668924 β 1.760986819 Hartree
130 RY(5)C5 130 0.000278546 β 1.118764669 Hartree
131 RY(6)C5 131 0.000070485 β 2.648393202 Hartree
132 RY(7)C5 132 0.000042527 β 3.593062063 Hartree
133 RY(8)C5 133 0.000030514 β 2.083389959 Hartree
134 RY(9)C5 134 0.000012667 β 2.251665018 Hartree
135 RY(10)C5 135 0.000002732 β 2.329561525 Hartree
136 RY(1)C6 136 0.005403117 β 1.112536463 Hartree
137 RY(2)C6 137 0.004272124 β 1.385430626 Hartree
138 RY(3)C6 138 0.002594006 β 1.064284327 Hartree
139 RY(4)C6 139 0.001155659 β 1.749729878 Hartree
140 RY(5)C6 140 0.000664414 β 1.865134358 Hartree
141 RY(6)C6 141 0.000519846 β 1.310257786 Hartree
142 RY(7)C6 142 0.000149412 β 2.269541194 Hartree
143 RY(8)C6 143 0.000070152 β 3.878082106 Hartree
144 RY(9)C6 144 0.000038225 β 2.596895217 Hartree
145 RY(10)C6 145 0.000007931 β 2.343262038 Hartree
146 RY(1)C7 146 0.004351267 β 1.294406822 Hartree
147 RY(2)C7 147 0.002422933 β 0.800721414 Hartree
148 RY(3)C7 148 0.000732068 β 1.798663794 Hartree
149 RY(4)C7 149 0.000434529 β 0.877178362 Hartree
150 RY(5)C7 150 0.000265631 β 1.090641683 Hartree
151 RY(6)C7 151 0.000093512 β 2.466319430 Hartree
152 RY(7)C7 152 0.000042868 β 3.818475755 Hartree
153 RY(8)C7 153 0.000023088 β 2.004893464 Hartree
154 RY(9)C7 154 0.000014236 β 2.280141130 Hartree
155 RY(10)C7 155 0.000004175 β 2.341199441 Hartree
156 RY(1)C8 156 0.004622504 β 1.260308312 Hartree
157 RY(2)C8 157 0.002905117 β 0.776992517 Hartree
158 RY(3)C8 158 0.000676497 β 1.691864631 Hartree
159 RY(4)C8 159 0.000543339 β 0.925832661 Hartree
160 RY(5)C8 160 0.000314735 β 1.141874489 Hartree
161 RY(6)C8 161 0.000097664 β 2.344116529 Hartree
162 RY(7)C8 162 0.000046389 β 4.169131879 Hartree
163 RY(8)C8 163 0.000025597 β 1.801104966 Hartree
164 RY(9)C8 164 0.000013527 β 2.189465606 Hartree
165 RY(10)C8 165 0.000002774 β 2.388657113 Hartree
166 RY(1)H9 166 0.001228885 β 0.593173269 Hartree
167 RY(1)H10 167 0.001028433 β 0.626836965 Hartree
168 RY(1)N11 168 0.006932699 β 0.959061425 Hartree
169 RY(2)N11 169 0.001781253 β 1.524127431 Hartree
170 RY(3)N11 170 0.000975463 β 1.538549989 Hartree
171 RY(4)N11 171 0.000450719 β 2.073242974 Hartree
172 RY(5)N11 172 0.000324875 β 2.188742616 Hartree
173 RY(6)N11 173 0.000245113 β 2.028643357 Hartree
174 RY(7)N11 174 0.000152571 β 2.089257743 Hartree
175 RY(8)N11 175 0.000045304 β 2.051812912 Hartree
176 RY(9)N11 176 0.000019133 β 3.275160319 Hartree
177 RY(10)N11 177 0.000018673 β 2.517429975 Hartree
178 RY(1)C12 178 0.003836366 β 1.104899335 Hartree
179 RY(2)C12 179 0.001938443 β 1.358988293 Hartree
180 RY(3)C12 180 0.001257050 β 0.728579888 Hartree
181 RY(4)C12 181 0.000632640 β 1.738454091 Hartree
182 RY(5)C12 182 0.000432371 β 1.441249236 Hartree
183 RY(6)C12 183 0.000244662 β 1.913483161 Hartree
184 RY(7)C12 184 0.000176912 β 2.064206626 Hartree
185 RY(8)C12 185 0.000107319 β 2.124520150 Hartree
186 RY(9)C12 186 0.000014165 β 2.015746303 Hartree
187 RY(10)C12 187 0.000004040 β 4.020082064 Hartree
188 RY(1)H13 188 0.001202861 β 0.698132152 Hartree
189 RY(1)C14 189 0.003834397 β 1.004661744 Hartree
190 RY(2)C14 190 0.003344754 β 0.988292203 Hartree
191 RY(3)C14 191 0.001691490 β 1.793797301 Hartree
192 RY(4)C14 192 0.000895742 β 1.036399813 Hartree
193 RY(5)C14 193 0.000513341 β 1.807741540 Hartree
194 RY(6)C14 194 0.000244842 β 1.808747005 Hartree
195 RY(7)C14 195 0.000167365 β 2.021899620 Hartree
196 RY(8)C14 196 0.000085637 β 2.057530216 Hartree
197 RY(9)C14 197 0.000008672 β 3.853640315 Hartree
198 RY(10)C14 198 0.000002756 β 1.977327468 Hartree
199 RY(1)H15 199 0.001012838 β 0.621462130 Hartree
200 RY(1)H16 200 0.003186129 β 0.668055231 Hartree
201 RY(1)O17 201 0.002854043 β 1.123856345 Hartree
202 RY(2)O17 202 0.002017718 β 1.117007878 Hartree
203 RY(3)O17 203 0.000479900 β 1.850878096 Hartree
204 RY(4)O17 204 0.000317058 β 2.037952482 Hartree
205 RY(5)O17 205 0.000089401 β 2.021790351 Hartree
206 RY(6)O17 206 0.000019155 β 2.170157259 Hartree
207 RY(7)O17 207 0.000012338 β 3.146544828 Hartree
208 RY(8)O17 208 0.000002868 β 2.421760269 Hartree
209 RY(9)O17 209 0.000003315 β 1.925766610 Hartree
210 RY(10)O17 210 0.000001768 β 2.194140673 Hartree
211 RY(1)C18 211 0.003878188 β 0.993123233 Hartree
212 RY(2)C18 212 0.003359172 β 0.987587328 Hartree
213 RY(3)C18 213 0.001700679 β 1.804988041 Hartree
214 RY(4)C18 214 0.000866026 β 1.090092868 Hartree
215 RY(5)C18 215 0.000497405 β 1.782353572 Hartree
216 RY(6)C18 216 0.000247243 β 1.736408390 Hartree
217 RY(7)C18 217 0.000159896 β 1.998488646 Hartree
218 RY(8)C18 218 0.000099654 β 2.164920333 Hartree
219 RY(9)C18 219 0.000010262 β 3.804668239 Hartree
220 RY(10)C18 220 0.000003832 β 2.003347807 Hartree
221 RY(1)C19 221 0.004041240 β 1.091029127 Hartree
222 RY(2)C19 222 0.002271152 β 1.171120696 Hartree
223 RY(3)C19 223 0.001226305 β 0.805546566 Hartree
224 RY(4)C19 224 0.000868040 β 1.652420227 Hartree
225 RY(5)C19 225 0.000435343 β 1.739331765 Hartree
226 RY(6)C19 226 0.000250739 β 1.887554570 Hartree
227 RY(7)C19 227 0.000180354 β 2.030345187 Hartree
228 RY(8)C19 228 0.000080600 β 2.178906325 Hartree
229 RY(9)C19 229 0.000027191 β 2.279023134 Hartree
230 RY(10)C19 230 0.000006899 β 3.796025601 Hartree
231 RY(1)H20 231 0.001579896 β 0.673102044 Hartree
232 RY(1)H21 232 0.004298905 β 0.691591192 Hartree
233 RY(1)H22 233 0.001030543 β 0.621642521 Hartree
234 RY(1)H23 234 0.003137994 β 0.668934271 Hartree
235 RY(1)H24 235 0.004263529 β 0.669830945 Hartree
236 RY(1)H25 236 0.000898767 β 0.652584477 Hartree
237 RY(1)H26 237 0.000851736 β 0.643570704 Hartree
238 RY(1)H27 238 0.000494507 β 0.605706398 Hartree
239 RY(1)H28 239 0.001976618 β 0.660197241 Hartree
240 RY(1)H29 240 0.002004809 β 0.661220281 Hartree

Quote

WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS