WebMO Job Summary

515500: C14H12Br(+1) cis-stilbene bromonium cation (H2O solvent, C1), 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) SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C14H12Br(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -3112.21370533 Hartree
Dipole Moment 7.9378 Debye
Server batch (528540)
CPU time 5117.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.5133014 0.01712189171
b 0.3706463 0.01236342977
c 0.2450159 0.00817285070

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -482.94259 Ha
2 - 2 - -61.9042 Ha
3 - 2 - -56.42496 Ha
4 - 2 - -56.4209 Ha
5 - 2 - -56.42057 Ha
6 - 2 - -10.30752 Ha
7 - 2 - -10.29869 Ha
8 - 2 - -10.26153 Ha
9 - 2 - -10.25579 Ha
10 - 2 - -10.25416 Ha
11 - 2 - -10.25007 Ha
12 - 2 - -10.23401 Ha
13 - 2 - -10.23362 Ha
14 - 2 - -10.2289 Ha
15 - 2 - -10.21242 Ha
16 - 2 - -10.21019 Ha
17 - 2 - -10.20701 Ha
18 - 2 - -10.20638 Ha
19 - 2 - -10.20605 Ha
20 - 2 - -8.61466 Ha
21 - 2 - -6.56887 Ha
22 - 2 - -6.55593 Ha
23 - 2 - -6.55455 Ha
24 - 2 - -2.68433 Ha
25 - 2 - -2.6811 Ha
26 - 2 - -2.67999 Ha
27 - 2 - -2.66968 Ha
28 - 2 - -2.66965 Ha
29 - 2 - -0.91912 Ha
30 - 2 - -0.89096 Ha
31 - 2 - -0.8606 Ha
32 - 2 - -0.81755 Ha
33 - 2 - -0.79715 Ha
34 - 2 - -0.77333 Ha
35 - 2 - -0.76279 Ha
36 - 2 - -0.74286 Ha
37 - 2 - -0.68625 Ha
38 - 2 - -0.65245 Ha
39 - 2 - -0.63215 Ha
40 - 2 - -0.62372 Ha
41 - 2 - -0.59427 Ha
42 - 2 - -0.55832 Ha
43 - 2 - -0.5326 Ha
44 - 2 - -0.52763 Ha
45 - 2 - -0.50703 Ha
46 - 2 - -0.48896 Ha
47 - 2 - -0.47627 Ha
48 - 2 - -0.46984 Ha
49 - 2 - -0.46 Ha
50 - 2 - -0.45902 Ha
51 - 2 - -0.43819 Ha
52 - 2 - -0.43283 Ha
53 - 2 - -0.4293 Ha
54 - 2 - -0.40851 Ha
55 - 2 - -0.40373 Ha
56 - 2 - -0.39054 Ha
57 - 2 - -0.37105 Ha
58 - 2 - -0.36575 Ha
59 - 2 - -0.36011 Ha
60 - 2 - -0.33357 Ha
61 - 2 - -0.3118 Ha
62 - 2 - -0.30562 Ha
63 - 2 - -0.30043 Ha
64 - 2 - -0.26916 Ha
65 - 2 - -0.26706 Ha
66 - 0 - -0.16594 Ha
67 - 0 - -0.06298 Ha
68 - 0 - -0.04224 Ha
69 - 0 - -0.02343 Ha
70 - 0 - -0.0165 Ha
71 - 0 - 0.00125 Ha
72 - 0 - 0.06543 Ha
73 - 0 - 0.08247 Ha
74 - 0 - 0.0942 Ha
75 - 0 - 0.11577 Ha
76 - 0 - 0.11951 Ha
77 - 0 - 0.12985 Ha
78 - 0 - 0.13637 Ha
79 - 0 - 0.14049 Ha
80 - 0 - 0.15223 Ha
81 - 0 - 0.15352 Ha
82 - 0 - 0.1683 Ha
83 - 0 - 0.17604 Ha
84 - 0 - 0.18029 Ha
85 - 0 - 0.1894 Ha
86 - 0 - 0.19541 Ha
87 - 0 - 0.21359 Ha
88 - 0 - 0.23943 Ha
89 - 0 - 0.26399 Ha
90 - 0 - 0.27087 Ha
91 - 0 - 0.2794 Ha
92 - 0 - 0.28619 Ha
93 - 0 - 0.29193 Ha
94 - 0 - 0.30161 Ha
95 - 0 - 0.31824 Ha
96 - 0 - 0.33106 Ha
97 - 0 - 0.36934 Ha
98 - 0 - 0.3968 Ha
99 - 0 - 0.39945 Ha
100 - 0 - 0.41951 Ha
101 - 0 - 0.42702 Ha
102 - 0 - 0.43965 Ha
103 - 0 - 0.45216 Ha
104 - 0 - 0.46519 Ha
105 - 0 - 0.47204 Ha
106 - 0 - 0.47875 Ha
107 - 0 - 0.48807 Ha
108 - 0 - 0.49595 Ha
109 - 0 - 0.51095 Ha
110 - 0 - 0.51709 Ha
111 - 0 - 0.52041 Ha
112 - 0 - 0.52472 Ha
113 - 0 - 0.53374 Ha
114 - 0 - 0.54212 Ha
115 - 0 - 0.54907 Ha
116 - 0 - 0.55666 Ha
117 - 0 - 0.56351 Ha
118 - 0 - 0.56774 Ha
119 - 0 - 0.57529 Ha
120 - 0 - 0.57759 Ha
121 - 0 - 0.57994 Ha
122 - 0 - 0.58131 Ha
123 - 0 - 0.58885 Ha
124 - 0 - 0.59634 Ha
125 - 0 - 0.60064 Ha
126 - 0 - 0.60388 Ha
127 - 0 - 0.61085 Ha
128 - 0 - 0.62204 Ha
129 - 0 - 0.64152 Ha
130 - 0 - 0.64705 Ha
131 - 0 - 0.69078 Ha
132 - 0 - 0.69401 Ha
133 - 0 - 0.71978 Ha
134 - 0 - 0.75119 Ha
135 - 0 - 0.76107 Ha
136 - 0 - 0.79122 Ha
137 - 0 - 0.80079 Ha
138 - 0 - 0.80407 Ha
139 - 0 - 0.80982 Ha
140 - 0 - 0.82167 Ha
141 - 0 - 0.82619 Ha
142 - 0 - 0.82994 Ha
143 - 0 - 0.84088 Ha
144 - 0 - 0.84222 Ha
145 - 0 - 0.86476 Ha
146 - 0 - 0.86953 Ha
147 - 0 - 0.87274 Ha
148 - 0 - 0.88208 Ha
149 - 0 - 0.89797 Ha
150 - 0 - 0.90869 Ha
151 - 0 - 0.91126 Ha
152 - 0 - 0.92134 Ha
153 - 0 - 0.94124 Ha
154 - 0 - 0.95779 Ha
155 - 0 - 0.9638 Ha
156 - 0 - 0.9976 Ha
157 - 0 - 1.00352 Ha
158 - 0 - 1.01784 Ha
159 - 0 - 1.07179 Ha
160 - 0 - 1.08888 Ha
161 - 0 - 1.09775 Ha
162 - 0 - 1.11449 Ha
163 - 0 - 1.1338 Ha
164 - 0 - 1.14548 Ha
165 - 0 - 1.15323 Ha
166 - 0 - 1.18239 Ha
167 - 0 - 1.19935 Ha
168 - 0 - 1.2048 Ha
169 - 0 - 1.23219 Ha
170 - 0 - 1.25056 Ha
171 - 0 - 1.27467 Ha
172 - 0 - 1.32645 Ha
173 - 0 - 1.38521 Ha
174 - 0 - 1.38648 Ha
175 - 0 - 1.39139 Ha
176 - 0 - 1.41376 Ha
177 - 0 - 1.42413 Ha
178 - 0 - 1.4349 Ha
179 - 0 - 1.44203 Ha
180 - 0 - 1.44659 Ha
181 - 0 - 1.45559 Ha
182 - 0 - 1.46126 Ha
183 - 0 - 1.46407 Ha
184 - 0 - 1.4818 Ha
185 - 0 - 1.49485 Ha
186 - 0 - 1.53128 Ha
187 - 0 - 1.54604 Ha
188 - 0 - 1.58914 Ha
189 - 0 - 1.67875 Ha
190 - 0 - 1.69164 Ha
191 - 0 - 1.73611 Ha
192 - 0 - 1.75552 Ha
193 - 0 - 1.79338 Ha
194 - 0 - 1.80496 Ha
195 - 0 - 1.81904 Ha
196 - 0 - 1.83818 Ha
197 - 0 - 1.86673 Ha
198 - 0 - 1.87148 Ha
199 - 0 - 1.88657 Ha
200 - 0 - 1.89417 Ha
201 - 0 - 1.91574 Ha
202 - 0 - 1.92148 Ha
203 - 0 - 1.93438 Ha
204 - 0 - 1.95902 Ha
205 - 0 - 1.99076 Ha
206 - 0 - 1.99691 Ha
207 - 0 - 2.02147 Ha
208 - 0 - 2.04584 Ha
209 - 0 - 2.07632 Ha
210 - 0 - 2.0918 Ha
211 - 0 - 2.10596 Ha
212 - 0 - 2.1123 Ha
213 - 0 - 2.11932 Ha
214 - 0 - 2.13937 Ha
215 - 0 - 2.15534 Ha
216 - 0 - 2.17697 Ha
217 - 0 - 2.18975 Ha
218 - 0 - 2.22978 Ha
219 - 0 - 2.24127 Ha
220 - 0 - 2.25615 Ha
221 - 0 - 2.27147 Ha
222 - 0 - 2.28774 Ha
223 - 0 - 2.29412 Ha
224 - 0 - 2.31588 Ha
225 - 0 - 2.3906 Ha
226 - 0 - 2.42039 Ha
227 - 0 - 2.44115 Ha
228 - 0 - 2.51635 Ha
229 - 0 - 2.54842 Ha
230 - 0 - 2.56667 Ha
231 - 0 - 2.57055 Ha
232 - 0 - 2.59048 Ha
233 - 0 - 2.60387 Ha
234 - 0 - 2.63696 Ha
235 - 0 - 2.67727 Ha
236 - 0 - 2.69363 Ha
237 - 0 - 2.70691 Ha
238 - 0 - 2.71031 Ha
239 - 0 - 2.7256 Ha
240 - 0 - 2.73875 Ha
241 - 0 - 2.75717 Ha
242 - 0 - 2.80248 Ha
243 - 0 - 2.84045 Ha
244 - 0 - 2.9533 Ha
245 - 0 - 3.03556 Ha
246 - 0 - 3.10908 Ha
247 - 0 - 3.35184 Ha
248 - 0 - 3.39048 Ha
249 - 0 - 4.02134 Ha
250 - 0 - 4.04768 Ha
251 - 0 - 4.07181 Ha
252 - 0 - 4.08642 Ha
253 - 0 - 4.11018 Ha
254 - 0 - 4.13591 Ha
255 - 0 - 4.21211 Ha
256 - 0 - 4.28034 Ha
257 - 0 - 4.29569 Ha
258 - 0 - 4.32389 Ha
259 - 0 - 4.3815 Ha
260 - 0 - 4.46293 Ha
261 - 0 - 4.66419 Ha
262 - 0 - 4.69567 Ha
263 - 0 - 8.61666 Ha
264 - 0 - 73.51206 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.06125  
2 C -0.29683  
3 H 0.32822  
4 Br 0.07797  
5 C -0.10619  
6 C -0.22917  
7 C -0.22646  
8 C -0.21907  
9 C -0.22752  
10 C -0.20838  
11 H 0.25677  
12 H 0.25694  
13 H 0.25524  
14 H 0.25708  
15 H 0.26070  
16 C -0.14174  
17 C -0.09818  
18 C -0.24058  
19 C -0.08226  
20 C -0.24735  
21 C -0.08924  
22 H 0.27197  
23 H 0.27750  
24 H 0.27374  
25 H 0.27635  
26 H 0.27195  
27 H 0.28728  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999995719 - -10.307488587 Hartree
2 C1 Val(2s) 1.002357887 - -0.208745838 Hartree
3 C1 Ryd(3s) 0.001602733 - 1.022894621 Hartree
4 C1 Ryd(4s) 0.000084249 - 4.202922610 Hartree
5 C1 Val(2p) 1.053745759 - -0.084316500 Hartree
6 C1 Ryd(3p) 0.002943163 - 0.827690286 Hartree
7 C1 Val(2p) 1.056975451 - -0.139713660 Hartree
8 C1 Ryd(3p) 0.004664363 - 0.813085120 Hartree
9 C1 Val(2p) 0.809211835 - -0.162882433 Hartree
10 C1 Ryd(3p) 0.002990385 - 0.667659454 Hartree
11 C1 Ryd(3d) 0.000984850 - 2.147239858 Hartree
12 C1 Ryd(3d) 0.000709671 - 1.971568130 Hartree
13 C1 Ryd(3d) 0.000954954 - 2.003591349 Hartree
14 C1 Ryd(3d) 0.001016520 - 2.193720317 Hartree
15 C1 Ryd(3d) 0.000510739 - 1.898850890 Hartree
16 C2 Cor(1s) 1.999993309 - -10.298649540 Hartree
17 C2 Val(2s) 1.042967533 - -0.256043196 Hartree
18 C2 Ryd(3s) 0.002425220 - 1.314011980 Hartree
19 C2 Ryd(4s) 0.000016939 - 4.268151703 Hartree
20 C2 Val(2p) 1.070650004 - -0.128625719 Hartree
21 C2 Ryd(3p) 0.004038447 - 0.609229200 Hartree
22 C2 Val(2p) 1.012382353 - -0.164944598 Hartree
23 C2 Ryd(3p) 0.004468742 - 0.730013707 Hartree
24 C2 Val(2p) 1.147930591 - -0.180102418 Hartree
25 C2 Ryd(3p) 0.006414095 - 0.849671280 Hartree
26 C2 Ryd(3d) 0.000788786 - 2.038365547 Hartree
27 C2 Ryd(3d) 0.000697907 - 1.947662240 Hartree
28 C2 Ryd(3d) 0.001534570 - 2.010676160 Hartree
29 C2 Ryd(3d) 0.001387237 - 2.159860229 Hartree
30 C2 Ryd(3d) 0.001134139 - 2.079099742 Hartree
31 H3 Val(1s) 0.670276888 - 0.098183293 Hartree
32 H3 Ryd(2s) 0.001498498 - 0.608807264 Hartree
33 Br4 Cor(1s) 2.000000000 - -475.227826850 Hartree
34 Br4 Cor(2s) 1.999999905 - -50.668278135 Hartree
35 Br4 Cor(3s) 1.999875666 - -27.533883235 Hartree
36 Br4 Val(4s) 1.910768763 - -0.753685104 Hartree
37 Br4 Ryd(5s) 0.001245690 - 0.539265914 Hartree
38 Br4 Ryd(6s) 0.000035216 - 2.474841269 Hartree
39 Br4 Ryd(8s) 0.000003294 - 47.456939273 Hartree
40 Br4 Ryd(7s) 0.000000272 - 33.634088764 Hartree
41 Br4 Cor(3p) 1.999999940 - -22.953148785 Hartree
42 Br4 Cor(2p) 1.999993949 - -40.024173724 Hartree
43 Br4 Val(4p) 1.877452309 - -0.309803235 Hartree
44 Br4 Ryd(5p) 0.000617343 - 0.551597856 Hartree
45 Br4 Cor(3p) 1.999999783 - -22.959128534 Hartree
46 Br4 Cor(2p) 1.999973743 - -40.026733171 Hartree
47 Br4 Val(4p) 1.453185298 - -0.283419916 Hartree
48 Br4 Ryd(5p) 0.001366343 - 0.637637739 Hartree
49 Br4 Cor(3p) 1.999999876 - -22.955945764 Hartree
50 Br4 Cor(2p) 1.999988920 - -40.025383118 Hartree
51 Br4 Val(4p) 1.669040597 - -0.294868156 Hartree
52 Br4 Ryd(5p) 0.001219802 - 0.545397877 Hartree
53 Br4 Cor(3d) 1.999996639 - -2.677051545 Hartree
54 Br4 Ryd(4d) 0.001233568 - 0.638245127 Hartree
55 Br4 Cor(3d) 1.999997447 - -2.674189613 Hartree
56 Br4 Ryd(4d) 0.000696646 - 0.564532517 Hartree
57 Br4 Cor(3d) 1.999991771 - -2.679645892 Hartree
58 Br4 Ryd(4d) 0.003090105 - 0.798091138 Hartree
59 Br4 Cor(3d) 1.999994739 - -2.677070259 Hartree
60 Br4 Ryd(4d) 0.001404419 - 0.730655284 Hartree
61 Br4 Cor(3d) 1.999997316 - -2.676810675 Hartree
62 Br4 Ryd(4d) 0.000862345 - 0.653646481 Hartree
63 C5 Cor(1s) 1.999995527 - -10.228859484 Hartree
64 C5 Val(2s) 0.879946638 - -0.090982527 Hartree
65 C5 Ryd(3s) 0.000819177 - 1.100335143 Hartree
66 C5 Ryd(4s) 0.000075067 - 4.333098622 Hartree
67 C5 Val(2p) 1.058882474 - -0.108936905 Hartree
68 C5 Ryd(3p) 0.003849814 - 0.848115605 Hartree
69 C5 Val(2p) 1.042668347 - -0.071328587 Hartree
70 C5 Ryd(3p) 0.003784839 - 1.021336820 Hartree
71 C5 Val(2p) 1.108505832 - -0.040924384 Hartree
72 C5 Ryd(3p) 0.004513261 - 0.968115734 Hartree
73 C5 Ryd(3d) 0.000602685 - 2.198114099 Hartree
74 C5 Ryd(3d) 0.000681455 - 2.070637199 Hartree
75 C5 Ryd(3d) 0.000768181 - 2.294588109 Hartree
76 C5 Ryd(3d) 0.000348710 - 1.979421701 Hartree
77 C5 Ryd(3d) 0.000747269 - 2.390523093 Hartree
78 C6 Cor(1s) 1.999995361 - -10.210138386 Hartree
79 C6 Val(2s) 0.960809140 - -0.102608248 Hartree
80 C6 Ryd(3s) 0.000610662 - 1.228372964 Hartree
81 C6 Ryd(4s) 0.000062043 - 4.184410562 Hartree
82 C6 Val(2p) 1.025684338 - -0.100240994 Hartree
83 C6 Ryd(3p) 0.001786876 - 0.716981295 Hartree
84 C6 Val(2p) 1.104504785 - -0.063456040 Hartree
85 C6 Ryd(3p) 0.003359884 - 0.875720373 Hartree
86 C6 Val(2p) 1.124493218 - -0.035465257 Hartree
87 C6 Ryd(3p) 0.004352154 - 0.904305307 Hartree
88 C6 Ryd(3d) 0.000672930 - 2.186841671 Hartree
89 C6 Ryd(3d) 0.000581596 - 2.006155035 Hartree
90 C6 Ryd(3d) 0.000914779 - 2.225718709 Hartree
91 C6 Ryd(3d) 0.000536563 - 1.952423907 Hartree
92 C6 Ryd(3d) 0.000803427 - 2.359870259 Hartree
93 C7 Cor(1s) 1.999996179 - -10.206463345 Hartree
94 C7 Val(2s) 0.971101394 - -0.107418407 Hartree
95 C7 Ryd(3s) 0.000552315 - 1.264724275 Hartree
96 C7 Ryd(4s) 0.000049822 - 3.991691437 Hartree
97 C7 Val(2p) 1.004187098 - -0.087559738 Hartree
98 C7 Ryd(3p) 0.001569590 - 0.648922141 Hartree
99 C7 Val(2p) 1.039422904 - -0.036709950 Hartree
100 C7 Ryd(3p) 0.003403396 - 0.688008441 Hartree
101 C7 Val(2p) 1.197390150 - -0.052439638 Hartree
102 C7 Ryd(3p) 0.005324967 - 1.088272025 Hartree
103 C7 Ryd(3d) 0.000609019 - 2.251234764 Hartree
104 C7 Ryd(3d) 0.000529514 - 1.944781454 Hartree
105 C7 Ryd(3d) 0.000732427 - 2.213711146 Hartree
106 C7 Ryd(3d) 0.000522745 - 2.020387062 Hartree
107 C7 Ryd(3d) 0.001069903 - 2.244412060 Hartree
108 C8 Cor(1s) 1.999996321 - -10.206753415 Hartree
109 C8 Val(2s) 0.976208645 - -0.109661238 Hartree
110 C8 Ryd(3s) 0.000452722 - 1.269288641 Hartree
111 C8 Ryd(4s) 0.000048404 - 3.974397922 Hartree
112 C8 Val(2p) 1.030914628 - -0.098030322 Hartree
113 C8 Ryd(3p) 0.001793295 - 0.744348250 Hartree
114 C8 Val(2p) 1.134561517 - -0.067694656 Hartree
115 C8 Ryd(3p) 0.003843204 - 0.957564125 Hartree
116 C8 Val(2p) 1.063635066 - -0.008979272 Hartree
117 C8 Ryd(3p) 0.004100998 - 0.714232555 Hartree
118 C8 Ryd(3d) 0.000834101 - 2.092013450 Hartree
119 C8 Ryd(3d) 0.000608380 - 2.037856656 Hartree
120 C8 Ryd(3d) 0.000777980 - 2.250613320 Hartree
121 C8 Ryd(3d) 0.000502658 - 1.877675487 Hartree
122 C8 Ryd(3d) 0.000791597 - 2.395505321 Hartree
123 C9 Cor(1s) 1.999996301 - -10.206168960 Hartree
124 C9 Val(2s) 0.971863801 - -0.107556564 Hartree
125 C9 Ryd(3s) 0.000541490 - 1.273282515 Hartree
126 C9 Ryd(4s) 0.000046594 - 3.971916585 Hartree
127 C9 Val(2p) 1.016878241 - -0.091229689 Hartree
128 C9 Ryd(3p) 0.001639480 - 0.679824735 Hartree
129 C9 Val(2p) 1.086818011 - -0.051700036 Hartree
130 C9 Ryd(3p) 0.003651719 - 0.820836785 Hartree
131 C9 Val(2p) 1.137729924 - -0.032969867 Hartree
132 C9 Ryd(3p) 0.004887808 - 0.920399480 Hartree
133 C9 Ryd(3d) 0.000668263 - 2.182419268 Hartree
134 C9 Ryd(3d) 0.000590867 - 1.990870397 Hartree
135 C9 Ryd(3d) 0.000891755 - 2.210289004 Hartree
136 C9 Ryd(3d) 0.000506697 - 1.957064592 Hartree
137 C9 Ryd(3d) 0.000804490 - 2.331812291 Hartree
138 C10 Cor(1s) 1.999996306 - -10.212388268 Hartree
139 C10 Val(2s) 0.960702837 - -0.103979500 Hartree
140 C10 Ryd(3s) 0.000561652 - 1.213469953 Hartree
141 C10 Ryd(4s) 0.000058949 - 4.056769173 Hartree
142 C10 Val(2p) 0.999864905 - -0.093987813 Hartree
143 C10 Ryd(3p) 0.001456092 - 0.659114485 Hartree
144 C10 Val(2p) 1.045771128 - -0.045132698 Hartree
145 C10 Ryd(3p) 0.002772003 - 0.728729061 Hartree
146 C10 Val(2p) 1.188772189 - -0.057330305 Hartree
147 C10 Ryd(3p) 0.004951643 - 1.076280568 Hartree
148 C10 Ryd(3d) 0.000621833 - 2.253652773 Hartree
149 C10 Ryd(3d) 0.000519676 - 1.951519931 Hartree
150 C10 Ryd(3d) 0.000753997 - 2.214602461 Hartree
151 C10 Ryd(3d) 0.000551122 - 2.010335193 Hartree
152 C10 Ryd(3d) 0.001024084 - 2.275044838 Hartree
153 H11 Val(1s) 0.742353826 - 0.104091984 Hartree
154 H11 Ryd(2s) 0.000879075 - 0.580586191 Hartree
155 H12 Val(1s) 0.742332555 - 0.112702366 Hartree
156 H12 Ryd(2s) 0.000730063 - 0.572073886 Hartree
157 H13 Val(1s) 0.744052698 - 0.112621704 Hartree
158 H13 Ryd(2s) 0.000704578 - 0.572244662 Hartree
159 H14 Val(1s) 0.742201862 - 0.113051317 Hartree
160 H14 Ryd(2s) 0.000719217 - 0.571609876 Hartree
161 H15 Val(1s) 0.738073696 - 0.106400827 Hartree
162 H15 Ryd(2s) 0.001226156 - 0.598572335 Hartree
163 C16 Cor(1s) 1.999996568 - -10.261493313 Hartree
164 C16 Val(2s) 0.896701658 - -0.122096673 Hartree
165 C16 Ryd(3s) 0.000458930 - 0.974043794 Hartree
166 C16 Ryd(4s) 0.000087337 - 4.213334561 Hartree
167 C16 Val(2p) 1.091350569 - -0.079534537 Hartree
168 C16 Ryd(3p) 0.005613396 - 1.086976672 Hartree
169 C16 Val(2p) 1.088568605 - -0.094519040 Hartree
170 C16 Ryd(3p) 0.003132007 - 1.001301367 Hartree
171 C16 Val(2p) 1.051329137 - -0.139632395 Hartree
172 C16 Ryd(3p) 0.001397371 - 0.762085111 Hartree
173 C16 Ryd(3d) 0.000780722 - 2.285998083 Hartree
174 C16 Ryd(3d) 0.000509318 - 1.995148998 Hartree
175 C16 Ryd(3d) 0.000576767 - 2.186762672 Hartree
176 C16 Ryd(3d) 0.000705907 - 2.317671239 Hartree
177 C16 Ryd(3d) 0.000529908 - 2.051754727 Hartree
178 C17 Cor(1s) 1.999996206 - -10.250036202 Hartree
179 C17 Val(2s) 0.975738151 - -0.140853419 Hartree
180 C17 Ryd(3s) 0.000535065 - 1.197191214 Hartree
181 C17 Ryd(4s) 0.000054764 - 4.028053560 Hartree
182 C17 Val(2p) 1.205576744 - -0.082009438 Hartree
183 C17 Ryd(3p) 0.004562423 - 1.090208334 Hartree
184 C17 Val(2p) 1.008000520 - -0.062647936 Hartree
185 C17 Ryd(3p) 0.002978764 - 0.778210314 Hartree
186 C17 Val(2p) 0.896052777 - -0.120986370 Hartree
187 C17 Ryd(3p) 0.001174583 - 0.647905994 Hartree
188 C17 Ryd(3d) 0.000804699 - 2.242856301 Hartree
189 C17 Ryd(3d) 0.000561538 - 1.910092647 Hartree
190 C17 Ryd(3d) 0.000578241 - 2.174533860 Hartree
191 C17 Ryd(3d) 0.000949158 - 2.217063250 Hartree
192 C17 Ryd(3d) 0.000619837 - 2.025812344 Hartree
193 C18 Cor(1s) 1.999996204 - -10.233986033 Hartree
194 C18 Val(2s) 0.982966722 - -0.140994845 Hartree
195 C18 Ryd(3s) 0.000596880 - 1.233162364 Hartree
196 C18 Ryd(4s) 0.000048478 - 3.966746565 Hartree
197 C18 Val(2p) 1.052616620 - -0.037113666 Hartree
198 C18 Ryd(3p) 0.004380458 - 0.688902279 Hartree
199 C18 Val(2p) 1.164074429 - -0.096661024 Hartree
200 C18 Ryd(3p) 0.004498835 - 0.977467045 Hartree
201 C18 Val(2p) 1.026355682 - -0.128266068 Hartree
202 C18 Ryd(3p) 0.001582933 - 0.700983331 Hartree
203 C18 Ryd(3d) 0.000775911 - 2.243734825 Hartree
204 C18 Ryd(3d) 0.000452674 - 2.001552671 Hartree
205 C18 Ryd(3d) 0.000808002 - 2.033919725 Hartree
206 C18 Ryd(3d) 0.000843767 - 2.251515293 Hartree
207 C18 Ryd(3d) 0.000583401 - 2.003306377 Hartree
208 C19 Cor(1s) 1.999996300 - -10.255758392 Hartree
209 C19 Val(2s) 0.999025905 - -0.159969752 Hartree
210 C19 Ryd(3s) 0.000425541 - 1.197713097 Hartree
211 C19 Ryd(4s) 0.000051156 - 3.986418856 Hartree
212 C19 Val(2p) 1.145898601 - -0.068566177 Hartree
213 C19 Ryd(3p) 0.004746579 - 0.920427538 Hartree
214 C19 Val(2p) 1.043581233 - -0.077307575 Hartree
215 C19 Ryd(3p) 0.003412847 - 0.784286737 Hartree
216 C19 Val(2p) 0.880218026 - -0.125033208 Hartree
217 C19 Ryd(3p) 0.001168827 - 0.648799134 Hartree
218 C19 Ryd(3d) 0.000981142 - 2.193718838 Hartree
219 C19 Ryd(3d) 0.000628760 - 1.910911472 Hartree
220 C19 Ryd(3d) 0.000673698 - 2.113630922 Hartree
221 C19 Ryd(3d) 0.000820245 - 2.221230290 Hartree
222 C19 Ryd(3d) 0.000628103 - 1.992103136 Hartree
223 C20 Cor(1s) 1.999996184 - -10.233602268 Hartree
224 C20 Val(2s) 0.982343291 - -0.140177488 Hartree
225 C20 Ryd(3s) 0.000622467 - 1.237531399 Hartree
226 C20 Ryd(4s) 0.000046504 - 3.955018995 Hartree
227 C20 Val(2p) 1.204784085 - -0.078608947 Hartree
228 C20 Ryd(3p) 0.005432140 - 1.040853990 Hartree
229 C20 Val(2p) 1.048713353 - -0.066575946 Hartree
230 C20 Ryd(3p) 0.003640313 - 0.695681906 Hartree
231 C20 Val(2p) 0.996923097 - -0.118831128 Hartree
232 C20 Ryd(3p) 0.001386306 - 0.619026727 Hartree
233 C20 Ryd(3d) 0.000852569 - 2.205086533 Hartree
234 C20 Ryd(3d) 0.000609047 - 1.907348125 Hartree
235 C20 Ryd(3d) 0.000562530 - 2.176529565 Hartree
236 C20 Ryd(3d) 0.000876914 - 2.215836211 Hartree
237 C20 Ryd(3d) 0.000558021 - 2.024080160 Hartree
238 C21 Cor(1s) 1.999996336 - -10.254132265 Hartree
239 C21 Val(2s) 0.981817162 - -0.149664010 Hartree
240 C21 Ryd(3s) 0.000593504 - 1.137970486 Hartree
241 C21 Ryd(4s) 0.000061049 - 4.074625975 Hartree
242 C21 Val(2p) 1.030418908 - -0.040121198 Hartree
243 C21 Ryd(3p) 0.003496167 - 0.733577739 Hartree
244 C21 Val(2p) 1.129348714 - -0.105482522 Hartree
245 C21 Ryd(3p) 0.004086934 - 0.988376528 Hartree
246 C21 Val(2p) 0.934343535 - -0.135451167 Hartree
247 C21 Ryd(3p) 0.001472690 - 0.705315084 Hartree
248 C21 Ryd(3d) 0.000774037 - 2.249520012 Hartree
249 C21 Ryd(3d) 0.000598711 - 1.994156494 Hartree
250 C21 Ryd(3d) 0.000817043 - 2.037322762 Hartree
251 C21 Ryd(3d) 0.000884275 - 2.244444802 Hartree
252 C21 Ryd(3d) 0.000529311 - 1.993022310 Hartree
253 H22 Val(1s) 0.727194138 - 0.091628800 Hartree
254 H22 Ryd(2s) 0.000838784 - 0.572815479 Hartree
255 H23 Val(1s) 0.721866511 - 0.106215750 Hartree
256 H23 Ryd(2s) 0.000635739 - 0.556880116 Hartree
257 H24 Val(1s) 0.725614403 - 0.099233835 Hartree
258 H24 Ryd(2s) 0.000643298 - 0.554092418 Hartree
259 H25 Val(1s) 0.723007772 - 0.106195767 Hartree
260 H25 Ryd(2s) 0.000644479 - 0.557538073 Hartree
261 H26 Val(1s) 0.726753494 - 0.103344703 Hartree
262 H26 Ryd(2s) 0.001297041 - 0.753669594 Hartree
263 H27 Val(1s) 0.711165439 - 0.075155014 Hartree
264 H27 Ryd(2s) 0.001553284 - 0.597843217 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999995719 - -10.307488587 Hartree
2 CR(1)C2 s(100.00%) 1.999993309 - -10.298649540 Hartree
3 CR(1)Br4 s(100.00%) 2.000000000 - -475.227826850 Hartree
4 CR(2)Br4 s(100.00%) 1.999999905 - -50.668278135 Hartree
5 CR(3)Br4 s(100.00%) 1.999875666 - -27.533883235 Hartree
6 CR(4)Br4 s(0.00%)p1.00(100.00%) 1.999999940 - -22.953148785 Hartree
7 CR(5)Br4 s(0.00%)p1.00(100.00%) 1.999993949 - -40.024173724 Hartree
8 CR(6)Br4 s(0.00%)p1.00(100.00%) 1.999999783 - -22.959128534 Hartree
9 CR(7)Br4 s(0.00%)p1.00(100.00%) 1.999973743 - -40.026733171 Hartree
10 CR(8)Br4 s(0.00%)p1.00(100.00%) 1.999999876 - -22.955945764 Hartree
11 CR(9)Br4 s(0.00%)p1.00(100.00%) 1.999988920 - -40.025383118 Hartree
12 CR(10)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996639 - -2.677051545 Hartree
13 CR(11)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999997447 - -2.674189613 Hartree
14 CR(12)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999991771 - -2.679645892 Hartree
15 CR(13)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999994739 - -2.677070259 Hartree
16 CR(14)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999997316 - -2.676810675 Hartree
17 CR(1)C5 s(100.00%) 1.999995527 - -10.228859484 Hartree
18 CR(1)C6 s(100.00%) 1.999995361 - -10.210138386 Hartree
19 CR(1)C7 s(100.00%) 1.999996179 - -10.206463345 Hartree
20 CR(1)C8 s(100.00%) 1.999996321 - -10.206753415 Hartree
21 CR(1)C9 s(100.00%) 1.999996301 - -10.206168960 Hartree
22 CR(1)C10 s(100.00%) 1.999996306 - -10.212388268 Hartree
23 CR(1)C16 s(100.00%) 1.999996568 - -10.261493313 Hartree
24 CR(1)C17 s(100.00%) 1.999996206 - -10.250036202 Hartree
25 CR(1)C18 s(100.00%) 1.999996204 - -10.233986033 Hartree
26 CR(1)C19 s(100.00%) 1.999996300 - -10.255758392 Hartree
27 CR(1)C20 s(100.00%) 1.999996184 - -10.233602268 Hartree
28 CR(1)C21 s(100.00%) 1.999996336 - -10.254132265 Hartree
29 LP(1)Br4 s(89.27%)p0.12(10.73%)d0.00(0.00%) 1.996651180 - -0.724495671 Hartree
30 LP(2)Br4 s(0.31%)p99.99(99.66%)d0.08(0.03%) 1.982836496 - -0.313871664 Hartree
31 LP(3)Br4 s(1.68%)p58.38(98.28%)d0.02(0.04%) 1.902193310 - -0.316906617 Hartree
32 BD(1)C1(C2) 1s(34.40%)p1.91(65.54%)d0.00(0.07%) 0.998262330 - -0.134480294 Hartree
33 BD(1)C2(C1) 2s(29.31%)p2.41(70.61%)d0.00(0.08%) 1.008659452 - -0.140618435 Hartree
34 BD(1)C1(C16) 1s(37.97%)p1.63(61.95%)d0.00(0.07%) 0.986559999 - -0.071480814 Hartree
35 BD(1)C16(C1) 16s(34.12%)p1.93(65.82%)d0.00(0.05%) 1.016833106 - -0.083217632 Hartree
36 BD(2)C1(C16) 1s(0.01%)p1.00(99.91%)d0.00(0.08%) 0.664514045 - -0.176700959 Hartree
37 BD(2)C16(C1) 16s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.033887183 - -0.158901371 Hartree
38 BD(1)C1(H27) 1s(27.61%)p2.62(72.29%)d0.00(0.09%) 1.276597087 - -0.194197917 Hartree
39 BD(1)H27(C1) 27s(100.00%) 0.711159382 - 0.076791413 Hartree
40 BD(1)C2(H3) 2s(25.20%)p2.96(74.71%)d0.00(0.09%) 1.306039868 - -0.202190917 Hartree
41 BD(1)H3(C2) 3s(100.00%) 0.670266251 - 0.100576955 Hartree
42 BD(1)C2(Br4) 2s(11.74%)p7.51(88.14%)d0.01(0.12%) 0.926839027 - -0.238977208 Hartree
43 BD(1)Br4(C2) 4s(8.79%)p10.33(90.80%)d0.05(0.41%) 1.036916629 - -0.277551734 Hartree
44 BD(1)C2(C5) 2s(33.92%)p1.95(66.03%)d0.00(0.05%) 1.039747763 - -0.128858202 Hartree
45 BD(1)C5(C2) 5s(30.26%)p2.30(69.69%)d0.00(0.05%) 0.973590278 - -0.086999554 Hartree
46 BD(1)C5(C6) 5s(35.20%)p1.84(64.75%)d0.00(0.05%) 1.030852158 - -0.044243418 Hartree
47 BD(1)C6(C5) 6s(34.70%)p1.88(65.23%)d0.00(0.07%) 0.967445794 - -0.009147878 Hartree
48 BD(1)C5(C10) 5s(34.47%)p1.90(65.48%)d0.00(0.05%) 1.027454849 - -0.040927066 Hartree
49 BD(1)C10(C5) 10s(34.93%)p1.86(65.00%)d0.00(0.07%) 0.963532067 - -0.009927283 Hartree
50 BD(2)C5(C10) 5s(0.01%)p99.99(99.96%)d1.89(0.02%) 1.060354480 - -0.132624923 Hartree
51 BD(2)C10(C5) 10s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.978802430 - -0.120148728 Hartree
52 BD(1)C6(C7) 6s(35.75%)p1.80(64.19%)d0.00(0.06%) 1.008112910 - -0.018188901 Hartree
53 BD(1)C7(C6) 7s(35.23%)p1.84(64.70%)d0.00(0.07%) 0.984954373 - -0.008111288 Hartree
54 BD(2)C6(C7) 6s(0.01%)p1.00(99.95%)d0.00(0.04%) 0.987163474 - -0.122361621 Hartree
55 BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.980973026 - -0.115700647 Hartree
56 BD(1)C6(H15) 6s(29.46%)p2.39(70.46%)d0.00(0.07%) 1.257785006 - -0.135564753 Hartree
57 BD(1)H15(C6) 15s(100.00%) 0.738068327 - 0.107875443 Hartree
58 BD(1)C7(C8) 7s(35.20%)p1.84(64.73%)d0.00(0.06%) 1.000081392 - -0.015076086 Hartree
59 BD(1)C8(C7) 8s(35.15%)p1.84(64.78%)d0.00(0.07%) 0.996222139 - -0.012842844 Hartree
60 BD(1)C7(H14) 7s(29.50%)p2.39(70.43%)d0.00(0.07%) 1.251792115 - -0.126932740 Hartree
61 BD(1)H14(C7) 14s(100.00%) 0.742200046 - 0.113900030 Hartree
62 BD(1)C8(C9) 8s(35.23%)p1.84(64.71%)d0.00(0.07%) 0.996468397 - -0.012056046 Hartree
63 BD(1)C9(C8) 9s(35.31%)p1.83(64.63%)d0.00(0.06%) 0.999742725 - -0.013793005 Hartree
64 BD(2)C8(C9) 8s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.967660584 - -0.114898570 Hartree
65 BD(2)C9(C8) 9s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.981987335 - -0.115495091 Hartree
66 BD(1)C8(H13) 8s(29.56%)p2.38(70.37%)d0.00(0.07%) 1.250644891 - -0.126470494 Hartree
67 BD(1)H13(C8) 13s(100.00%) 0.744050834 - 0.113481229 Hartree
68 BD(1)C9(C10) 9s(35.09%)p1.85(64.84%)d0.00(0.07%) 0.985889856 - -0.009052637 Hartree
69 BD(1)C10(C9) 10s(35.63%)p1.81(64.31%)d0.00(0.06%) 1.006061478 - -0.018263831 Hartree
70 BD(1)C9(H12) 9s(29.54%)p2.38(70.39%)d0.00(0.07%) 1.251375419 - -0.126976885 Hartree
71 BD(1)H12(C9) 12s(100.00%) 0.742330714 - 0.113556757 Hartree
72 BD(1)C10(H11) 10s(29.36%)p2.40(70.56%)d0.00(0.07%) 1.251362536 - -0.134431265 Hartree
73 BD(1)H11(C10) 11s(100.00%) 0.742351266 - 0.105090124 Hartree
74 BD(1)C16(C17) 16s(33.71%)p1.97(66.24%)d0.00(0.05%) 1.042260761 - -0.094928295 Hartree
75 BD(1)C17(C16) 17s(33.07%)p2.02(66.86%)d0.00(0.07%) 0.960543921 - -0.049240679 Hartree
76 BD(1)C16(C21) 16s(32.10%)p2.11(67.85%)d0.00(0.05%) 1.036728518 - -0.092435205 Hartree
77 BD(1)C21(C16) 21s(33.47%)p1.99(66.46%)d0.00(0.07%) 0.959734689 - -0.057187518 Hartree
78 BD(1)C17(C18) 17s(36.15%)p1.76(63.78%)d0.00(0.07%) 1.003485266 - -0.038589230 Hartree
79 BD(1)C18(C17) 18s(35.44%)p1.82(64.49%)d0.00(0.07%) 0.990885545 - -0.034247063 Hartree
80 BD(2)C17(C18) 17s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.858219973 - -0.144320774 Hartree
81 BD(2)C18(C17) 18s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.972019668 - -0.141732858 Hartree
82 BD(1)C17(H26) 17s(30.70%)p2.26(69.23%)d0.00(0.07%) 1.267998851 - -0.157039498 Hartree
83 BD(1)H26(C17) 26s(100.00%) 0.726750452 - 0.104520979 Hartree
84 BD(1)C18(C19) 18s(34.14%)p1.93(65.79%)d0.00(0.07%) 0.998816909 - -0.053119878 Hartree
85 BD(1)C19(C18) 19s(35.08%)p1.85(64.85%)d0.00(0.07%) 0.998976149 - -0.054513013 Hartree
86 BD(1)C18(H25) 18s(30.36%)p2.29(69.57%)d0.00(0.07%) 1.270410821 - -0.155132458 Hartree
87 BD(1)H25(C18) 25s(100.00%) 0.723005304 - 0.107199424 Hartree
88 BD(1)C19(C20) 19s(35.20%)p1.84(64.74%)d0.00(0.07%) 0.997872705 - -0.052733139 Hartree
89 BD(1)C20(C19) 20s(34.18%)p1.92(65.75%)d0.00(0.07%) 0.999423365 - -0.051637305 Hartree
90 BD(1)C19(H24) 19s(29.65%)p2.37(70.28%)d0.00(0.08%) 1.268109123 - -0.161638322 Hartree
91 BD(1)H24(C19) 24s(100.00%) 0.725612004 - 0.100223652 Hartree
92 BD(1)C20(C21) 20s(35.24%)p1.84(64.69%)d0.00(0.07%) 0.991047403 - -0.035398332 Hartree
93 BD(1)C21(C20) 21s(36.37%)p1.75(63.57%)d0.00(0.07%) 1.003743447 - -0.042465674 Hartree
94 BD(2)C20(C21) 20s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.977008161 - -0.141875020 Hartree
95 BD(2)C21(C20) 21s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.851380668 - -0.147209482 Hartree
96 BD(1)C20(H23) 20s(30.53%)p2.27(69.40%)d0.00(0.07%) 1.271543377 - -0.156302332 Hartree
97 BD(1)H23(C20) 23s(100.00%) 0.721864108 - 0.107207000 Hartree
98 BD(1)C21(H22) 21s(30.07%)p2.32(69.86%)d0.00(0.07%) 1.265871056 - -0.166395301 Hartree
99 BD(1)H22(C21) 22s(100.00%) 0.727191358 - 0.092682833 Hartree
100 RY(1)C1 s(2.23%)p41.51(92.47%)d2.38(5.30%) 0.809421287 - -0.144195080 Hartree
101 RY(2)C1 s(1.54%)p63.28(97.32%)d0.74(1.14%) 0.006139651 - 1.074140558 Hartree
102 RY(3)C1 s(9.93%)p7.97(79.12%)d1.10(10.95%) 0.002787770 - 0.649294179 Hartree
103 RY(4)C1 s(24.72%)p0.41(10.23%)d2.63(65.06%) 0.002111766 - 0.883973212 Hartree
104 RY(5)C1 s(53.77%)p0.05(2.47%)d0.81(43.76%) 0.000923477 - 1.695071389 Hartree
105 RY(6)C1 s(14.88%)p0.63(9.39%)d5.09(75.72%) 0.000634819 - 1.415612512 Hartree
106 RY(7)C1 s(8.47%)p0.09(0.75%)d10.71(90.78%) 0.000121018 - 2.078302816 Hartree
107 RY(8)C1 s(27.19%)p0.10(2.68%)d2.58(70.13%) 0.000037881 - 1.979974777 Hartree
108 RY(9)C1 s(35.56%)p0.07(2.34%)d1.75(62.09%) 0.000030007 - 2.543347883 Hartree
109 RY(10)C1 s(21.72%)p0.16(3.53%)d3.44(74.75%) 0.000022418 - 2.956501587 Hartree
110 RY(1)C2 s(0.18%)p99.99(96.28%)d19.58(3.53%) 0.000010292 - 2.454205274 Hartree
111 RY(2)C2 s(0.09%)p99.99(91.29%)d99.99(8.62%) 0.005905177 - 0.878571533 Hartree
112 RY(3)C2 s(0.01%)p99.99(84.46%)d99.99(15.52%) 0.004833525 - 0.824329215 Hartree
113 RY(4)C2 s(48.32%)p0.02(1.17%)d1.05(50.51%) 0.002734846 - 0.809309200 Hartree
114 RY(5)C2 s(3.74%)p0.87(3.28%)d24.84(92.98%) 0.001035270 - 1.599509782 Hartree
115 RY(6)C2 s(2.32%)p4.52(10.49%)d37.56(87.19%) 0.000461182 - 1.987762702 Hartree
116 RY(7)C2 s(25.96%)p0.14(3.60%)d2.71(70.44%) 0.000335748 - 1.844862280 Hartree
117 RY(8)C2 s(11.74%)p0.32(3.82%)d7.19(84.44%) 0.000118035 - 2.022021907 Hartree
118 RY(9)C2 s(10.06%)p0.60(6.04%)d8.34(83.90%) 0.000077402 - 1.981572653 Hartree
119 RY(10)C2 s(97.40%)p0.00(0.08%)d0.03(2.51%) 0.000037621 - 1.853620462 Hartree
120 RY(1)H3 s(100.00%) 0.000011646 - 4.186110884 Hartree
121 RY(1)Br4 s(5.40%)p6.41(34.59%)d11.12(60.02%) 0.001509134 - 0.606413601 Hartree
122 RY(2)Br4 s(2.43%)p15.54(37.82%)d24.55(59.75%) 0.001555441 - 0.552126804 Hartree
123 RY(3)Br4 s(16.45%)p2.71(44.50%)d2.37(39.05%) 0.000894517 - 0.542132816 Hartree
124 RY(4)Br4 s(18.29%)p1.09(20.02%)d3.37(61.68%) 0.000758757 - 0.572973666 Hartree
125 RY(5)Br4 s(23.54%)p0.34(7.98%)d2.91(68.48%) 0.000174301 - 0.541058875 Hartree
126 RY(6)Br4 s(23.62%)p1.79(42.35%)d1.44(34.04%) 0.000082555 - 1.174852977 Hartree
127 RY(7)Br4 s(8.38%)p0.40(3.32%)d10.54(88.31%) 0.000061455 - 0.783224216 Hartree
128 RY(8)Br4 s(91.48%)p0.07(6.35%)d0.02(2.17%) 0.000052772 - 0.954873641 Hartree
129 RY(9)Br4 s(0.64%)p77.80(49.51%)d78.34(49.85%) 0.000025394 - 4.311376112 Hartree
130 RY(10)Br4 s(16.89%)p2.91(49.20%)d2.01(33.91%) 0.000013724 - 0.860135873 Hartree
131 RY(11)Br4 s(93.05%)p0.05(4.74%)d0.02(2.21%) 0.000004462 - 3.043251510 Hartree
132 RY(12)Br4 s(99.78%)p0.00(0.17%)d0.00(0.05%) 0.000000860 - 37.491487760 Hartree
133 RY(1)C5 s(1.19%)p78.70(93.80%)d4.20(5.01%) 0.000000157 - 38.388494264 Hartree
134 RY(2)C5 s(3.43%)p26.44(90.57%)d1.75(6.00%) 0.005213015 - 1.117381244 Hartree
135 RY(3)C5 s(2.05%)p46.50(95.49%)d1.20(2.46%) 0.004275930 - 1.186129819 Hartree
136 RY(4)C5 s(0.18%)p1.01(0.18%)d99.99(99.64%) 0.002754218 - 0.795323236 Hartree
137 RY(5)C5 s(81.38%)p0.04(3.36%)d0.19(15.26%) 0.000769873 - 1.908383384 Hartree
138 RY(6)C5 s(4.59%)p0.77(3.54%)d20.04(91.88%) 0.000482825 - 1.311689883 Hartree
139 RY(7)C5 s(14.50%)p0.32(4.68%)d5.57(80.82%) 0.000187547 - 2.290640099 Hartree
140 RY(8)C5 s(66.36%)p0.03(2.13%)d0.47(31.50%) 0.000134266 - 1.971201354 Hartree
141 RY(9)C5 s(25.50%)p0.24(6.00%)d2.69(68.50%) 0.000072595 - 3.581642408 Hartree
142 RY(10)C5 s(0.89%)p0.41(0.36%)d99.99(98.75%) 0.000037365 - 2.753172763 Hartree
143 RY(1)C6 s(0.13%)p99.99(93.17%)d49.96(6.70%) 0.000014348 - 2.281344494 Hartree
144 RY(2)C6 s(0.47%)p99.99(97.24%)d4.90(2.29%) 0.004580931 - 1.236739467 Hartree
145 RY(3)C6 s(0.01%)p1.00(37.15%)d1.69(62.84%) 0.002471868 - 0.769520432 Hartree
146 RY(4)C6 s(4.26%)p12.91(55.03%)d9.55(40.71%) 0.000680534 - 1.451278670 Hartree
147 RY(5)C6 s(88.73%)p0.03(2.87%)d0.09(8.40%) 0.000538755 - 1.194825130 Hartree
148 RY(6)C6 s(5.50%)p0.27(1.48%)d16.90(93.02%) 0.000189043 - 1.194597120 Hartree
149 RY(7)C6 s(80.69%)p0.02(1.35%)d0.22(17.96%) 0.000107881 - 2.291406249 Hartree
150 RY(8)C6 s(15.13%)p0.25(3.83%)d5.36(81.04%) 0.000044757 - 3.842074394 Hartree
151 RY(9)C6 s(4.57%)p0.81(3.72%)d20.06(91.71%) 0.000031863 - 2.426125525 Hartree
152 RY(10)C6 s(0.59%)p7.35(4.34%)d99.99(95.07%) 0.000016022 - 2.124018958 Hartree
153 RY(1)C7 s(0.11%)p99.99(92.86%)d65.20(7.04%) 0.000003557 - 2.093706750 Hartree
154 RY(2)C7 s(0.33%)p99.99(98.68%)d3.05(0.99%) 0.004822997 - 1.254435064 Hartree
155 RY(3)C7 s(0.12%)p99.99(12.56%)d99.99(87.32%) 0.002540434 - 0.712232053 Hartree
156 RY(4)C7 s(0.39%)p99.99(76.58%)d58.93(23.03%) 0.000609796 - 1.768173874 Hartree
157 RY(5)C7 s(87.94%)p0.01(0.53%)d0.13(11.52%) 0.000353688 - 0.873993859 Hartree
158 RY(6)C7 s(10.55%)p0.12(1.27%)d8.36(88.18%) 0.000170805 - 1.183213453 Hartree
159 RY(7)C7 s(97.02%)p0.00(0.07%)d0.03(2.92%) 0.000114719 - 2.189261013 Hartree
160 RY(8)C7 s(0.11%)p47.38(5.41%)d99.99(94.48%) 0.000044600 - 4.179475151 Hartree
161 RY(9)C7 s(2.95%)p1.03(3.04%)d31.86(94.01%) 0.000003714 - 2.116304726 Hartree
162 RY(10)C7 s(0.54%)p16.84(9.18%)d99.99(90.28%) 0.000001409 - 2.260155554 Hartree
163 RY(1)C8 s(0.21%)p99.99(92.20%)d35.39(7.59%) 0.000002176 - 1.800593083 Hartree
164 RY(2)C8 s(0.00%)p1.00(98.94%)d0.01(1.06%) 0.004612113 - 1.261413031 Hartree
165 RY(3)C8 s(0.01%)p1.00(0.81%)d99.99(99.19%) 0.002235997 - 0.707706565 Hartree
166 RY(4)C8 s(0.02%)p99.99(88.64%)d99.99(11.34%) 0.000602746 - 1.920031127 Hartree
167 RY(5)C8 s(0.01%)p1.00(1.11%)d88.72(98.88%) 0.000358257 - 0.714264069 Hartree
168 RY(6)C8 s(97.70%)p0.00(0.11%)d0.02(2.20%) 0.000122470 - 2.339156039 Hartree
169 RY(7)C8 s(98.40%)p0.00(0.04%)d0.02(1.56%) 0.000102171 - 1.006770445 Hartree
170 RY(8)C8 s(0.70%)p11.00(7.75%)d99.99(91.55%) 0.000038935 - 4.187165330 Hartree
171 RY(9)C8 s(2.02%)p2.22(4.48%)d46.34(93.50%) 0.000003488 - 2.165974489 Hartree
172 RY(10)C8 s(1.00%)p6.14(6.12%)d93.27(92.89%) 0.000000342 - 2.042399051 Hartree
173 RY(1)C9 s(0.10%)p99.99(92.75%)d74.25(7.15%) 0.000000663 - 1.950518048 Hartree
174 RY(2)C9 s(0.28%)p99.99(98.69%)d3.66(1.03%) 0.004753500 - 1.254122088 Hartree
175 RY(3)C9 s(0.03%)p99.99(4.59%)d99.99(95.38%) 0.002503078 - 0.712013655 Hartree
176 RY(4)C9 s(0.84%)p99.99(84.02%)d18.10(15.15%) 0.000591507 - 1.873617374 Hartree
177 RY(5)C9 s(81.62%)p0.01(0.49%)d0.22(17.90%) 0.000364103 - 0.766855952 Hartree
178 RY(6)C9 s(16.34%)p0.09(1.47%)d5.03(82.19%) 0.000154019 - 1.253262941 Hartree
179 RY(7)C9 s(96.79%)p0.00(0.04%)d0.03(3.17%) 0.000111486 - 2.114883686 Hartree
180 RY(8)C9 s(0.51%)p13.42(6.90%)d99.99(92.58%) 0.000042008 - 4.169310917 Hartree
181 RY(9)C9 s(1.35%)p4.60(6.21%)d68.47(92.44%) 0.000002740 - 2.140645672 Hartree
182 RY(10)C9 s(2.21%)p2.27(5.01%)d41.96(92.77%) 0.000000860 - 1.963694106 Hartree
183 RY(1)C10 s(0.21%)p99.99(93.38%)d31.18(6.42%) 0.000000504 - 2.072170720 Hartree
184 RY(2)C10 s(0.59%)p99.99(96.25%)d5.40(3.16%) 0.004881944 - 1.228978036 Hartree
185 RY(3)C10 s(0.01%)p1.00(31.70%)d2.15(68.29%) 0.002239341 - 0.799122802 Hartree
186 RY(4)C10 s(0.17%)p99.99(59.67%)d99.99(40.16%) 0.000783989 - 1.506413731 Hartree
187 RY(5)C10 s(94.05%)p0.02(1.42%)d0.05(4.53%) 0.000386267 - 1.106134052 Hartree
188 RY(6)C10 s(8.13%)p0.32(2.61%)d10.99(89.26%) 0.000186913 - 1.078258118 Hartree
189 RY(7)C10 s(83.09%)p0.01(1.19%)d0.19(15.72%) 0.000085205 - 2.333597330 Hartree
190 RY(8)C10 s(12.00%)p0.44(5.28%)d6.90(82.72%) 0.000041773 - 3.831482986 Hartree
191 RY(9)C10 s(0.44%)p0.74(0.33%)d99.99(99.23%) 0.000008973 - 2.321412797 Hartree
192 RY(10)C10 s(1.41%)p5.89(8.32%)d63.84(90.26%) 0.000006442 - 2.276384686 Hartree
193 RY(1)H11 s(100.00%) 0.000002754 - 1.940074690 Hartree
194 RY(1)H12 s(100.00%) 0.000881635 - 0.579588051 Hartree
195 RY(1)H13 s(100.00%) 0.000731904 - 0.571219495 Hartree
196 RY(1)H14 s(100.00%) 0.000706442 - 0.571385137 Hartree
197 RY(1)H15 s(100.00%) 0.000721032 - 0.570761163 Hartree
198 RY(1)C16 s(1.03%)p91.39(94.02%)d4.82(4.95%) 0.001231525 - 0.597097719 Hartree
199 RY(2)C16 s(1.23%)p75.27(92.63%)d4.99(6.14%) 0.005821518 - 1.196101323 Hartree
200 RY(3)C16 s(0.00%)p1.00(0.98%)d99.99(99.01%) 0.004440389 - 1.249471874 Hartree
201 RY(4)C16 s(6.13%)p12.98(79.52%)d2.34(14.36%) 0.000622979 - 1.842526600 Hartree
202 RY(5)C16 s(74.02%)p0.15(10.92%)d0.20(15.06%) 0.000360427 - 0.884716769 Hartree
203 RY(6)C16 s(0.42%)p30.32(12.84%)d99.99(86.74%) 0.000293804 - 1.126907482 Hartree
204 RY(7)C16 s(48.86%)p0.04(1.80%)d1.01(49.34%) 0.000238404 - 1.728523183 Hartree
205 RY(8)C16 s(27.21%)p0.14(3.93%)d2.53(68.87%) 0.000160137 - 2.744847364 Hartree
206 RY(9)C16 s(39.40%)p0.09(3.45%)d1.45(57.15%) 0.000071392 - 2.777241108 Hartree
207 RY(10)C16 s(1.77%)p0.01(0.02%)d55.60(98.21%) 0.000022078 - 3.038774908 Hartree
208 RY(1)C17 s(0.09%)p99.99(92.27%)d89.44(7.65%) 0.000000934 - 2.279666473 Hartree
209 RY(2)C17 s(0.86%)p99.99(97.03%)d2.46(2.11%) 0.004296195 - 1.261449179 Hartree
210 RY(3)C17 s(0.11%)p99.99(45.81%)d99.99(54.08%) 0.002248889 - 0.827092065 Hartree
211 RY(4)C17 s(0.28%)p99.99(46.33%)d99.99(53.38%) 0.000746138 - 1.290827294 Hartree
212 RY(5)C17 s(92.03%)p0.02(1.51%)d0.07(6.46%) 0.000313025 - 1.257164700 Hartree
213 RY(6)C17 s(10.80%)p0.17(1.81%)d8.10(87.39%) 0.000180203 - 1.080801035 Hartree
214 RY(7)C17 s(79.00%)p0.02(1.77%)d0.24(19.24%) 0.000089746 - 2.335217358 Hartree
215 RY(8)C17 s(13.47%)p0.42(5.69%)d6.00(80.84%) 0.000036937 - 3.732541141 Hartree
216 RY(9)C17 s(1.37%)p5.79(7.92%)d66.29(90.71%) 0.000016532 - 2.479631339 Hartree
217 RY(10)C17 s(2.09%)p0.02(0.04%)d46.87(97.87%) 0.000010648 - 1.751914397 Hartree
218 RY(1)C18 s(0.06%)p99.99(92.96%)d99.99(6.98%) 0.000000942 - 2.277982331 Hartree
219 RY(2)C18 s(0.15%)p99.99(98.87%)d6.35(0.97%) 0.005002245 - 1.230380351 Hartree
220 RY(3)C18 s(0.00%)p1.00(16.68%)d5.00(83.32%) 0.002485948 - 0.696573525 Hartree
221 RY(4)C18 s(0.04%)p99.99(73.09%)d99.99(26.87%) 0.000361689 - 1.671720526 Hartree
222 RY(5)C18 s(64.62%)p0.00(0.16%)d0.55(35.23%) 0.000278376 - 0.910462024 Hartree
223 RY(6)C18 s(33.94%)p0.03(1.08%)d1.91(64.98%) 0.000168084 - 1.478937584 Hartree
224 RY(7)C18 s(96.39%)p0.00(0.17%)d0.04(3.44%) 0.000103737 - 1.839449463 Hartree
225 RY(8)C18 s(2.12%)p3.08(6.53%)d43.04(91.35%) 0.000045592 - 4.138160583 Hartree
226 RY(9)C18 s(2.69%)p0.28(0.74%)d35.96(96.57%) 0.000004384 - 2.135682513 Hartree
227 RY(10)C18 s(0.06%)p99.99(9.91%)d99.99(90.03%) 0.000000535 - 2.290550136 Hartree
228 RY(1)C19 s(0.34%)p99.99(91.75%)d23.15(7.91%) 0.000001256 - 1.690570422 Hartree
229 RY(2)C19 s(0.02%)p99.99(98.75%)d76.11(1.23%) 0.004752933 - 1.244402074 Hartree
230 RY(3)C19 s(0.00%)p1.00(0.01%)d99.99(99.99%) 0.002101628 - 0.701151186 Hartree
231 RY(4)C19 s(0.02%)p99.99(85.29%)d99.99(14.69%) 0.000568571 - 1.889106313 Hartree
232 RY(5)C19 s(1.93%)p0.72(1.40%)d50.20(96.68%) 0.000179758 - 0.718231468 Hartree
233 RY(6)C19 s(93.92%)p0.00(0.12%)d0.06(5.96%) 0.000138462 - 2.258210354 Hartree
234 RY(7)C19 s(96.41%)p0.00(0.32%)d0.03(3.27%) 0.000104885 - 1.205314255 Hartree
235 RY(8)C19 s(2.15%)p3.45(7.41%)d42.10(90.44%) 0.000031160 - 3.899109001 Hartree
236 RY(9)C19 s(0.07%)p99.99(14.38%)d99.99(85.55%) 0.000003669 - 2.118922853 Hartree
237 RY(10)C19 s(5.22%)p0.14(0.75%)d18.00(94.03%) 0.000000136 - 1.618478925 Hartree
238 RY(1)C20 s(0.03%)p99.99(92.77%)d99.99(7.20%) 0.000000198 - 2.298516434 Hartree
239 RY(2)C20 s(0.25%)p99.99(98.85%)d3.56(0.90%) 0.004848967 - 1.229162062 Hartree
240 RY(3)C20 s(0.01%)p99.99(14.08%)d99.99(85.90%) 0.002533590 - 0.685950731 Hartree
241 RY(4)C20 s(0.04%)p99.99(76.07%)d99.99(23.89%) 0.000338124 - 1.701642149 Hartree
242 RY(5)C20 s(60.86%)p0.00(0.15%)d0.64(38.99%) 0.000299945 - 0.870582396 Hartree
243 RY(6)C20 s(37.86%)p0.03(1.17%)d1.61(60.97%) 0.000158459 - 1.555356408 Hartree
244 RY(7)C20 s(97.52%)p0.00(0.10%)d0.02(2.39%) 0.000099007 - 1.825581788 Hartree
245 RY(8)C20 s(1.34%)p4.84(6.49%)d68.76(92.17%) 0.000045680 - 4.092471257 Hartree
246 RY(9)C20 s(1.62%)p2.25(3.64%)d58.47(94.74%) 0.000003374 - 2.116487267 Hartree
247 RY(10)C20 s(0.53%)p12.96(6.88%)d99.99(92.59%) 0.000000550 - 2.113825250 Hartree
248 RY(1)C21 s(0.44%)p99.99(92.73%)d15.45(6.83%) 0.000000635 - 1.866953784 Hartree
249 RY(2)C21 s(1.55%)p61.49(95.08%)d2.18(3.37%) 0.004839285 - 1.218539811 Hartree
250 RY(3)C21 s(0.01%)p1.00(25.65%)d2.90(74.34%) 0.002339511 - 0.816760179 Hartree
251 RY(4)C21 s(0.35%)p99.99(62.07%)d99.99(37.57%) 0.000750771 - 1.552872331 Hartree
252 RY(5)C21 s(82.54%)p0.04(3.70%)d0.17(13.76%) 0.000271151 - 1.021117405 Hartree
253 RY(6)C21 s(22.99%)p0.07(1.57%)d3.28(75.44%) 0.000194460 - 1.148327497 Hartree
254 RY(7)C21 s(71.37%)p0.03(2.46%)d0.37(26.18%) 0.000079921 - 2.400620030 Hartree
255 RY(8)C21 s(17.98%)p0.27(4.86%)d4.29(77.16%) 0.000027776 - 3.471699978 Hartree
256 RY(9)C21 s(1.74%)p3.25(5.64%)d53.30(92.62%) 0.000006163 - 2.579099465 Hartree
257 RY(10)C21 s(1.12%)p5.73(6.43%)d82.37(92.45%) 0.000002441 - 1.986233936 Hartree
258 RY(1)H22 s(100.00%) 0.000000703 - 1.945600638 Hartree
259 RY(1)H23 s(100.00%) 0.000841564 - 0.571761446 Hartree
260 RY(1)H24 s(100.00%) 0.000638142 - 0.555888866 Hartree
261 RY(1)H25 s(100.00%) 0.000645696 - 0.553102602 Hartree
262 RY(1)H26 s(100.00%) 0.000646947 - 0.556534416 Hartree
263 RY(1)H27 s(100.00%) 0.001300082 - 0.752493319 Hartree
264 0.001559341 - 0.596206818 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 732 1.999995719 - -10.307488587 Hartree
2 CR(1)C2 733 1.999993309 - -10.298649540 Hartree
3 CR(1)Br4 734 2.000000000 - -475.227826850 Hartree
4 CR(2)Br4 735 1.999999905 - -50.668278135 Hartree
5 CR(3)Br4 736 1.999875666 - -27.533883235 Hartree
6 CR(4)Br4 737 1.999999940 - -22.953148785 Hartree
7 CR(5)Br4 738 1.999993949 - -40.024173724 Hartree
8 CR(6)Br4 739 1.999999783 - -22.959128534 Hartree
9 CR(7)Br4 740 1.999973743 - -40.026733171 Hartree
10 CR(8)Br4 741 1.999999876 - -22.955945764 Hartree
11 CR(9)Br4 742 1.999988920 - -40.025383118 Hartree
12 CR(10)Br4 743 1.999996639 - -2.677051545 Hartree
13 CR(11)Br4 744 1.999997447 - -2.674189613 Hartree
14 CR(12)Br4 745 1.999991771 - -2.679645892 Hartree
15 CR(13)Br4 746 1.999994739 - -2.677070259 Hartree
16 CR(14)Br4 747 1.999997316 - -2.676810675 Hartree
17 CR(1)C5 748 1.999995527 - -10.228859484 Hartree
18 CR(1)C6 749 1.999995361 - -10.210138386 Hartree
19 CR(1)C7 750 1.999996179 - -10.206463345 Hartree
20 CR(1)C8 751 1.999996321 - -10.206753415 Hartree
21 CR(1)C9 752 1.999996301 - -10.206168960 Hartree
22 CR(1)C10 753 1.999996306 - -10.212388268 Hartree
23 CR(1)C16 754 1.999996568 - -10.261493313 Hartree
24 CR(1)C17 755 1.999996206 - -10.250036202 Hartree
25 CR(1)C18 756 1.999996204 - -10.233986033 Hartree
26 CR(1)C19 757 1.999996300 - -10.255758392 Hartree
27 CR(1)C20 758 1.999996184 - -10.233602268 Hartree
28 CR(1)C21 759 1.999996336 - -10.254132265 Hartree
29 LP(1)Br4 760 1.996651180 - -0.724495671 Hartree
30 LP(2)Br4 761 1.982836496 - -0.313871664 Hartree
31 LP(3)Br4 762 1.902193310 - -0.316906617 Hartree
32 BD(1)C1-C2 763, 764 1.982295035 - -0.645701961 Hartree
33 BD(1)C1-C16 765, 766 1.982422997 - -0.671770013 Hartree
34 BD(2)C1-C16 767, 768 1.533936744 - -0.303565826 Hartree
35 BD(1)C1-H27 769, 770 1.977902507 - -0.548019704 Hartree
36 BD(1)C2-H3 771, 772 1.962055408 - -0.535287072 Hartree
37 BD(1)C2-Br4 773, 774 1.904455389 - -0.505530910 Hartree
38 BD(1)C2-C5 775, 776 1.980673072 - -0.604278689 Hartree
39 BD(1)C5-C6 777, 778 1.975095974 - -0.606185460 Hartree
40 BD(1)C5-C10 779, 780 1.969076137 - -0.602762086 Hartree
41 BD(2)C5-C10 781, 782 1.667276828 - -0.266814204 Hartree
42 BD(1)C6-C7 783, 784 1.979496714 - -0.598610797 Hartree
43 BD(2)C6-C7 785, 786 1.658722350 - -0.260220594 Hartree
44 BD(1)C6-H15 787, 788 1.981409236 - -0.498249086 Hartree
45 BD(1)C7-C8 789, 790 1.981973363 - -0.595686740 Hartree
46 BD(1)C7-H14 791, 792 1.982576724 - -0.492363487 Hartree
47 BD(1)C8-C9 793, 794 1.982050829 - -0.596543264 Hartree
48 BD(2)C8-C9 795, 796 1.640884700 - -0.255978366 Hartree
49 BD(1)C8-H13 797, 798 1.983091765 - -0.492762835 Hartree
50 BD(1)C9-C10 799, 800 1.978909298 - -0.597919501 Hartree
51 BD(1)C9-H12 801, 802 1.982284706 - -0.492531994 Hartree
52 BD(1)C10-H11 803, 804 1.982078288 - -0.498479511 Hartree
53 BD(1)C16-C17 805, 806 1.976921359 - -0.626010624 Hartree
54 BD(1)C16-C21 807, 808 1.974928849 - -0.621722235 Hartree
55 BD(1)C17-C18 809, 810 1.982629060 - -0.638019851 Hartree
56 BD(2)C17-C18 811, 812 1.648882807 - -0.289208937 Hartree
57 BD(1)C17-H26 813, 814 1.980784461 - -0.525932356 Hartree
58 BD(1)C18-C19 815, 816 1.983722122 - -0.629218372 Hartree
59 BD(1)C18-H25 817, 818 1.981799544 - -0.514636316 Hartree
60 BD(1)C19-C20 819, 820 1.983356702 - -0.630275304 Hartree
61 BD(1)C19-H24 821, 822 1.983517405 - -0.523533211 Hartree
62 BD(1)C20-C21 823, 824 1.983161058 - -0.640243822 Hartree
63 BD(2)C20-C21 825, 826 1.636934396 - -0.289806159 Hartree
64 BD(1)C20-H23 827, 828 1.981654970 - -0.515473748 Hartree
65 BD(1)C21-H22 829, 830 1.982419211 - -0.527757543 Hartree
66 LV(1)C19 829, 830 0.809421287 - -0.144195080 Hartree
67 BD*(1)C1-C2 0.024626746 - 0.370603232 Hartree
68 BD*(1)C1-C16 0.020970108 - 0.517071568 Hartree
69 BD*(2)C1-C16 0.164464484 - -0.032036505 Hartree
70 BD*(1)C1-H27 0.009853962 - 0.430613200 Hartree
71 BD*(1)C2-H3 0.014250711 - 0.433673111 Hartree
72 BD*(1)C2-Br4 0.059300268 - -0.010998032 Hartree
73 BD*(1)C2-C5 0.032664969 - 0.388420932 Hartree
74 BD*(1)C5-C6 0.023201978 - 0.552794164 Hartree
75 BD*(1)C5-C10 0.021910780 - 0.551907737 Hartree
76 BD*(2)C5-C10 0.371880082 β 0.014040553 Hartree
77 BD*(1)C6-C7 0.013570570 β 0.572310608 Hartree
78 BD*(2)C6-C7 0.309414151 β 0.022158326 Hartree
79 BD*(1)C6-H15 0.014444098 β 0.470559776 Hartree
80 BD*(1)C7-C8 0.014330169 β 0.567767810 Hartree
81 BD*(1)C7-H14 0.011415437 β 0.479330777 Hartree
82 BD*(1)C8-C9 0.014160293 β 0.570694213 Hartree
83 BD*(2)C8-C9 0.308763219 β 0.025584704 Hartree
84 BD*(1)C8-H13 0.011603961 β 0.479773570 Hartree
85 BD*(1)C9-C10 0.013042037 β 0.570603033 Hartree
86 BD*(1)C9-H12 0.011421426 β 0.479111866 Hartree
87 BD*(1)C10-H11 0.011635513 β 0.469138371 Hartree
88 BD*(1)C16-C17 0.025883323 β 0.481841650 Hartree
89 BD*(1)C16-C21 0.021534358 β 0.472099513 Hartree
90 BD*(1)C17-C18 0.011741751 β 0.565183558 Hartree
91 BD*(2)C17-C18 0.181356833 β 0.003155305 Hartree
92 BD*(1)C17-H26 0.013964842 β 0.473413837 Hartree
93 BD*(1)C18-C19 0.014070936 β 0.521585481 Hartree
94 BD*(1)C18-H25 0.011616581 β 0.466703281 Hartree
95 BD*(1)C19-C20 0.013939368 β 0.525904860 Hartree
96 BD*(1)C19-H24 0.010203722 β 0.462118541 Hartree
97 BD*(1)C20-C21 0.011629792 β 0.562379816 Hartree
98 BD*(2)C20-C21 0.191454433 β 0.000721657 Hartree
99 BD*(1)C20-H23 0.011752515 β 0.466378416 Hartree
100 BD*(1)C21-H22 0.010643202 β 0.454045075 Hartree
101 RY(1)C1 831 0.006139651 β 1.074140558 Hartree
102 RY(2)C1 832 0.002787770 β 0.649294179 Hartree
103 RY(3)C1 833 0.002111766 β 0.883973212 Hartree
104 RY(4)C1 834 0.000923477 β 1.695071389 Hartree
105 RY(5)C1 835 0.000634819 β 1.415612512 Hartree
106 RY(6)C1 836 0.000121018 β 2.078302816 Hartree
107 RY(7)C1 837 0.000037881 β 1.979974777 Hartree
108 RY(8)C1 838 0.000030007 β 2.543347883 Hartree
109 RY(9)C1 839 0.000022418 β 2.956501587 Hartree
110 RY(10)C1 840 0.000010292 β 2.454205274 Hartree
111 RY(1)C2 841 0.005905177 β 0.878571533 Hartree
112 RY(2)C2 842 0.004833525 β 0.824329215 Hartree
113 RY(3)C2 843 0.002734846 β 0.809309200 Hartree
114 RY(4)C2 844 0.001035270 β 1.599509782 Hartree
115 RY(5)C2 845 0.000461182 β 1.987762702 Hartree
116 RY(6)C2 846 0.000335748 β 1.844862280 Hartree
117 RY(7)C2 847 0.000118035 β 2.022021907 Hartree
118 RY(8)C2 848 0.000077402 β 1.981572653 Hartree
119 RY(9)C2 849 0.000037621 β 1.853620462 Hartree
120 RY(10)C2 850 0.000011646 β 4.186110884 Hartree
121 RY(1)H3 851 0.001509134 β 0.606413601 Hartree
122 RY(1)Br4 852 0.001555441 β 0.552126804 Hartree
123 RY(2)Br4 853 0.000894517 β 0.542132816 Hartree
124 RY(3)Br4 854 0.000758757 β 0.572973666 Hartree
125 RY(4)Br4 855 0.000174301 β 0.541058875 Hartree
126 RY(5)Br4 856 0.000082555 β 1.174852977 Hartree
127 RY(6)Br4 857 0.000061455 β 0.783224216 Hartree
128 RY(7)Br4 858 0.000052772 β 0.954873641 Hartree
129 RY(8)Br4 859 0.000025394 β 4.311376112 Hartree
130 RY(9)Br4 860 0.000013724 β 0.860135873 Hartree
131 RY(10)Br4 861 0.000004462 β 3.043251510 Hartree
132 RY(11)Br4 862 0.000000860 β 37.491487760 Hartree
133 RY(12)Br4 863 0.000000157 β 38.388494264 Hartree
134 RY(1)C5 864 0.005213015 β 1.117381244 Hartree
135 RY(2)C5 865 0.004275930 β 1.186129819 Hartree
136 RY(3)C5 866 0.002754218 β 0.795323236 Hartree
137 RY(4)C5 867 0.000769873 β 1.908383384 Hartree
138 RY(5)C5 868 0.000482825 β 1.311689883 Hartree
139 RY(6)C5 869 0.000187547 β 2.290640099 Hartree
140 RY(7)C5 870 0.000134266 β 1.971201354 Hartree
141 RY(8)C5 871 0.000072595 β 3.581642408 Hartree
142 RY(9)C5 872 0.000037365 β 2.753172763 Hartree
143 RY(10)C5 873 0.000014348 β 2.281344494 Hartree
144 RY(1)C6 874 0.004580931 β 1.236739467 Hartree
145 RY(2)C6 875 0.002471868 β 0.769520432 Hartree
146 RY(3)C6 876 0.000680534 β 1.451278670 Hartree
147 RY(4)C6 877 0.000538755 β 1.194825130 Hartree
148 RY(5)C6 878 0.000189043 β 1.194597120 Hartree
149 RY(6)C6 879 0.000107881 β 2.291406249 Hartree
150 RY(7)C6 880 0.000044757 β 3.842074394 Hartree
151 RY(8)C6 881 0.000031863 β 2.426125525 Hartree
152 RY(9)C6 882 0.000016022 β 2.124018958 Hartree
153 RY(10)C6 883 0.000003557 β 2.093706750 Hartree
154 RY(1)C7 884 0.004822997 β 1.254435064 Hartree
155 RY(2)C7 885 0.002540434 β 0.712232053 Hartree
156 RY(3)C7 886 0.000609796 β 1.768173874 Hartree
157 RY(4)C7 887 0.000353688 β 0.873993859 Hartree
158 RY(5)C7 888 0.000170805 β 1.183213453 Hartree
159 RY(6)C7 889 0.000114719 β 2.189261013 Hartree
160 RY(7)C7 890 0.000044600 β 4.179475151 Hartree
161 RY(8)C7 891 0.000003714 β 2.116304726 Hartree
162 RY(9)C7 892 0.000001409 β 2.260155554 Hartree
163 RY(10)C7 893 0.000002176 β 1.800593083 Hartree
164 RY(1)C8 894 0.004612113 β 1.261413031 Hartree
165 RY(2)C8 895 0.002235997 β 0.707706565 Hartree
166 RY(3)C8 896 0.000602746 β 1.920031127 Hartree
167 RY(4)C8 897 0.000358257 β 0.714264069 Hartree
168 RY(5)C8 898 0.000122470 β 2.339156039 Hartree
169 RY(6)C8 899 0.000102171 β 1.006770445 Hartree
170 RY(7)C8 900 0.000038935 β 4.187165330 Hartree
171 RY(8)C8 901 0.000003488 β 2.165974489 Hartree
172 RY(9)C8 902 0.000000342 β 2.042399051 Hartree
173 RY(10)C8 903 0.000000663 β 1.950518048 Hartree
174 RY(1)C9 904 0.004753500 β 1.254122088 Hartree
175 RY(2)C9 905 0.002503078 β 0.712013655 Hartree
176 RY(3)C9 906 0.000591507 β 1.873617374 Hartree
177 RY(4)C9 907 0.000364103 β 0.766855952 Hartree
178 RY(5)C9 908 0.000154019 β 1.253262941 Hartree
179 RY(6)C9 909 0.000111486 β 2.114883686 Hartree
180 RY(7)C9 910 0.000042008 β 4.169310917 Hartree
181 RY(8)C9 911 0.000002740 β 2.140645672 Hartree
182 RY(9)C9 912 0.000000860 β 1.963694106 Hartree
183 RY(10)C9 913 0.000000504 β 2.072170720 Hartree
184 RY(1)C10 914 0.004881944 β 1.228978036 Hartree
185 RY(2)C10 915 0.002239341 β 0.799122802 Hartree
186 RY(3)C10 916 0.000783989 β 1.506413731 Hartree
187 RY(4)C10 917 0.000386267 β 1.106134052 Hartree
188 RY(5)C10 918 0.000186913 β 1.078258118 Hartree
189 RY(6)C10 919 0.000085205 β 2.333597330 Hartree
190 RY(7)C10 920 0.000041773 β 3.831482986 Hartree
191 RY(8)C10 921 0.000008973 β 2.321412797 Hartree
192 RY(9)C10 922 0.000006442 β 2.276384686 Hartree
193 RY(10)C10 923 0.000002754 β 1.940074690 Hartree
194 RY(1)H11 924 0.000881635 β 0.579588051 Hartree
195 RY(1)H12 925 0.000731904 β 0.571219495 Hartree
196 RY(1)H13 926 0.000706442 β 0.571385137 Hartree
197 RY(1)H14 927 0.000721032 β 0.570761163 Hartree
198 RY(1)H15 928 0.001231525 β 0.597097719 Hartree
199 RY(1)C16 929 0.005821518 β 1.196101323 Hartree
200 RY(2)C16 930 0.004440389 β 1.249471874 Hartree
201 RY(3)C16 931 0.000622979 β 1.842526600 Hartree
202 RY(4)C16 932 0.000360427 β 0.884716769 Hartree
203 RY(5)C16 933 0.000293804 β 1.126907482 Hartree
204 RY(6)C16 934 0.000238404 β 1.728523183 Hartree
205 RY(7)C16 935 0.000160137 β 2.744847364 Hartree
206 RY(8)C16 936 0.000071392 β 2.777241108 Hartree
207 RY(9)C16 937 0.000022078 β 3.038774908 Hartree
208 RY(10)C16 938 0.000000934 β 2.279666473 Hartree
209 RY(1)C17 939 0.004296195 β 1.261449179 Hartree
210 RY(2)C17 940 0.002248889 β 0.827092065 Hartree
211 RY(3)C17 941 0.000746138 β 1.290827294 Hartree
212 RY(4)C17 942 0.000313025 β 1.257164700 Hartree
213 RY(5)C17 943 0.000180203 β 1.080801035 Hartree
214 RY(6)C17 944 0.000089746 β 2.335217358 Hartree
215 RY(7)C17 945 0.000036937 β 3.732541141 Hartree
216 RY(8)C17 946 0.000016532 β 2.479631339 Hartree
217 RY(9)C17 947 0.000010648 β 1.751914397 Hartree
218 RY(10)C17 948 0.000000942 β 2.277982331 Hartree
219 RY(1)C18 949 0.005002245 β 1.230380351 Hartree
220 RY(2)C18 950 0.002485948 β 0.696573525 Hartree
221 RY(3)C18 951 0.000361689 β 1.671720526 Hartree
222 RY(4)C18 952 0.000278376 β 0.910462024 Hartree
223 RY(5)C18 953 0.000168084 β 1.478937584 Hartree
224 RY(6)C18 954 0.000103737 β 1.839449463 Hartree
225 RY(7)C18 955 0.000045592 β 4.138160583 Hartree
226 RY(8)C18 956 0.000004384 β 2.135682513 Hartree
227 RY(9)C18 957 0.000000535 β 2.290550136 Hartree
228 RY(10)C18 958 0.000001256 β 1.690570422 Hartree
229 RY(1)C19 959 0.004752933 β 1.244402074 Hartree
230 RY(2)C19 960 0.002101628 β 0.701151186 Hartree
231 RY(3)C19 961 0.000568571 β 1.889106313 Hartree
232 RY(4)C19 962 0.000179758 β 0.718231468 Hartree
233 RY(5)C19 963 0.000138462 β 2.258210354 Hartree
234 RY(6)C19 964 0.000104885 β 1.205314255 Hartree
235 RY(7)C19 965 0.000031160 β 3.899109001 Hartree
236 RY(8)C19 966 0.000003669 β 2.118922853 Hartree
237 RY(9)C19 967 0.000000136 β 1.618478925 Hartree
238 RY(10)C19 968 0.000000198 β 2.298516434 Hartree
239 RY(1)C20 969 0.004848967 β 1.229162062 Hartree
240 RY(2)C20 970 0.002533590 β 0.685950731 Hartree
241 RY(3)C20 971 0.000338124 β 1.701642149 Hartree
242 RY(4)C20 972 0.000299945 β 0.870582396 Hartree
243 RY(5)C20 973 0.000158459 β 1.555356408 Hartree
244 RY(6)C20 974 0.000099007 β 1.825581788 Hartree
245 RY(7)C20 975 0.000045680 β 4.092471257 Hartree
246 RY(8)C20 976 0.000003374 β 2.116487267 Hartree
247 RY(9)C20 977 0.000000550 β 2.113825250 Hartree
248 RY(10)C20 978 0.000000635 β 1.866953784 Hartree
249 RY(1)C21 979 0.004839285 β 1.218539811 Hartree
250 RY(2)C21 980 0.002339511 β 0.816760179 Hartree
251 RY(3)C21 981 0.000750771 β 1.552872331 Hartree
252 RY(4)C21 982 0.000271151 β 1.021117405 Hartree
253 RY(5)C21 983 0.000194460 β 1.148327497 Hartree
254 RY(6)C21 984 0.000079921 β 2.400620030 Hartree
255 RY(7)C21 985 0.000027776 β 3.471699978 Hartree
256 RY(8)C21 986 0.000006163 β 2.579099465 Hartree
257 RY(9)C21 987 0.000002441 β 1.986233936 Hartree
258 RY(10)C21 988 0.000000703 β 1.945600638 Hartree
259 RY(1)H22 989 0.000841564 β 0.571761446 Hartree
260 RY(1)H23 990 0.000638142 β 0.555888866 Hartree
261 RY(1)H24 991 0.000645696 β 0.553102602 Hartree
262 RY(1)H25 992 0.000646947 β 0.556534416 Hartree
263 RY(1)H26 993 0.001300082 β 0.752493319 Hartree
264 RY(1)H27 994 0.001559341 β 0.596206818 Hartree

Quote

It takes a long time to grow an old friend. -- John Leonard