WebMO Job Summary

611660: 4-Aminopyridine accurate, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry C5H6N2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -303.740051043 Hartree
Dipole Moment 3.9837 Debye
Server batch (624941)
CPU time 218.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.9814209 0.19951872505
b 2.6175015 0.08731045195
c 1.8228889 0.06080502866

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -14.34076 Ha
2 - 2 - -14.29707 Ha
3 - 2 - -10.23461 Ha
4 - 2 - -10.20328 Ha
5 - 2 - -10.20328 Ha
6 - 2 - -10.17637 Ha
7 - 2 - -10.17636 Ha
8 - 2 - -0.95125 Ha
9 - 2 - -0.92697 Ha
10 - 2 - -0.78474 Ha
11 - 2 - -0.7634 Ha
12 - 2 - -0.64022 Ha
13 - 2 - -0.62883 Ha
14 - 2 - -0.54363 Ha
15 - 2 - -0.54075 Ha
16 - 2 - -0.47973 Ha
17 - 2 - -0.46322 Ha
18 - 2 - -0.44257 Ha
19 - 2 - -0.43026 Ha
20 - 2 - -0.41086 Ha
21 - 2 - -0.36434 Ha
22 - 2 - -0.35083 Ha
23 - 2 - -0.26646 Ha
24 - 2 - -0.25721 Ha
25 - 2 - -0.23885 Ha
26 - 0 - -0.02036 Ha
27 - 0 - -0.01859 Ha
28 - 0 - -0.00877 Ha
29 - 0 - 0.01581 Ha
30 - 0 - 0.01719 Ha
31 - 0 - 0.04529 Ha
32 - 0 - 0.04834 Ha
33 - 0 - 0.062 Ha
34 - 0 - 0.06661 Ha
35 - 0 - 0.07994 Ha
36 - 0 - 0.08271 Ha
37 - 0 - 0.08299 Ha
38 - 0 - 0.08953 Ha
39 - 0 - 0.12221 Ha
40 - 0 - 0.12645 Ha
41 - 0 - 0.13091 Ha
42 - 0 - 0.13153 Ha
43 - 0 - 0.13583 Ha
44 - 0 - 0.14163 Ha
45 - 0 - 0.15371 Ha
46 - 0 - 0.16151 Ha
47 - 0 - 0.17816 Ha
48 - 0 - 0.18133 Ha
49 - 0 - 0.1882 Ha
50 - 0 - 0.18828 Ha
51 - 0 - 0.20046 Ha
52 - 0 - 0.20574 Ha
53 - 0 - 0.21038 Ha
54 - 0 - 0.21741 Ha
55 - 0 - 0.21869 Ha
56 - 0 - 0.22195 Ha
57 - 0 - 0.24719 Ha
58 - 0 - 0.2506 Ha
59 - 0 - 0.25282 Ha
60 - 0 - 0.26845 Ha
61 - 0 - 0.2917 Ha
62 - 0 - 0.29581 Ha
63 - 0 - 0.30582 Ha
64 - 0 - 0.32296 Ha
65 - 0 - 0.32653 Ha
66 - 0 - 0.34319 Ha
67 - 0 - 0.38163 Ha
68 - 0 - 0.44437 Ha
69 - 0 - 0.48407 Ha
70 - 0 - 0.48643 Ha
71 - 0 - 0.51028 Ha
72 - 0 - 0.51165 Ha
73 - 0 - 0.5256 Ha
74 - 0 - 0.53136 Ha
75 - 0 - 0.53381 Ha
76 - 0 - 0.54617 Ha
77 - 0 - 0.57113 Ha
78 - 0 - 0.58045 Ha
79 - 0 - 0.60125 Ha
80 - 0 - 0.61673 Ha
81 - 0 - 0.61842 Ha
82 - 0 - 0.629 Ha
83 - 0 - 0.64314 Ha
84 - 0 - 0.65542 Ha
85 - 0 - 0.66248 Ha
86 - 0 - 0.66661 Ha
87 - 0 - 0.68524 Ha
88 - 0 - 0.72634 Ha
89 - 0 - 0.7272 Ha
90 - 0 - 0.74866 Ha
91 - 0 - 0.77156 Ha
92 - 0 - 0.77376 Ha
93 - 0 - 0.77748 Ha
94 - 0 - 0.78022 Ha
95 - 0 - 0.80253 Ha
96 - 0 - 0.80256 Ha
97 - 0 - 0.8138 Ha
98 - 0 - 0.82634 Ha
99 - 0 - 0.8525 Ha
100 - 0 - 0.85768 Ha
101 - 0 - 0.86211 Ha
102 - 0 - 0.87463 Ha
103 - 0 - 0.89713 Ha
104 - 0 - 0.92648 Ha
105 - 0 - 0.93164 Ha
106 - 0 - 0.93288 Ha
107 - 0 - 0.98389 Ha
108 - 0 - 1.04311 Ha
109 - 0 - 1.09632 Ha
110 - 0 - 1.12389 Ha
111 - 0 - 1.15314 Ha
112 - 0 - 1.18391 Ha
113 - 0 - 1.20376 Ha
114 - 0 - 1.24934 Ha
115 - 0 - 1.26697 Ha
116 - 0 - 1.27045 Ha
117 - 0 - 1.32301 Ha
118 - 0 - 1.32367 Ha
119 - 0 - 1.33098 Ha
120 - 0 - 1.34843 Ha
121 - 0 - 1.39634 Ha
122 - 0 - 1.41757 Ha
123 - 0 - 1.41819 Ha
124 - 0 - 1.4482 Ha
125 - 0 - 1.46232 Ha
126 - 0 - 1.47897 Ha
127 - 0 - 1.4897 Ha
128 - 0 - 1.50228 Ha
129 - 0 - 1.55003 Ha
130 - 0 - 1.61155 Ha
131 - 0 - 1.61646 Ha
132 - 0 - 1.68 Ha
133 - 0 - 1.75633 Ha
134 - 0 - 1.7586 Ha
135 - 0 - 1.77211 Ha
136 - 0 - 1.82083 Ha
137 - 0 - 1.82524 Ha
138 - 0 - 1.8481 Ha
139 - 0 - 1.85376 Ha
140 - 0 - 1.93299 Ha
141 - 0 - 2.00015 Ha
142 - 0 - 2.02428 Ha
143 - 0 - 2.03761 Ha
144 - 0 - 2.09441 Ha
145 - 0 - 2.13627 Ha
146 - 0 - 2.26134 Ha
147 - 0 - 2.30471 Ha
148 - 0 - 2.35279 Ha
149 - 0 - 2.41217 Ha
150 - 0 - 2.46512 Ha
151 - 0 - 2.54032 Ha
152 - 0 - 2.54996 Ha
153 - 0 - 2.59036 Ha
154 - 0 - 2.61719 Ha
155 - 0 - 2.70109 Ha
156 - 0 - 2.72226 Ha
157 - 0 - 2.74848 Ha
158 - 0 - 2.79215 Ha
159 - 0 - 2.80088 Ha
160 - 0 - 2.80881 Ha
161 - 0 - 2.82462 Ha
162 - 0 - 2.82889 Ha
163 - 0 - 2.83991 Ha
164 - 0 - 2.9394 Ha
165 - 0 - 2.99878 Ha
166 - 0 - 3.01214 Ha
167 - 0 - 3.03511 Ha
168 - 0 - 3.11015 Ha
169 - 0 - 3.13318 Ha
170 - 0 - 3.16331 Ha
171 - 0 - 3.1785 Ha
172 - 0 - 3.17956 Ha
173 - 0 - 3.30076 Ha
174 - 0 - 3.30532 Ha
175 - 0 - 3.31332 Ha
176 - 0 - 3.34641 Ha
177 - 0 - 3.39756 Ha
178 - 0 - 3.4197 Ha
179 - 0 - 3.43548 Ha
180 - 0 - 3.45597 Ha
181 - 0 - 3.46313 Ha
182 - 0 - 3.51634 Ha
183 - 0 - 3.57331 Ha
184 - 0 - 3.58527 Ha
185 - 0 - 3.58847 Ha
186 - 0 - 3.58877 Ha
187 - 0 - 3.60924 Ha
188 - 0 - 3.63986 Ha
189 - 0 - 3.68729 Ha
190 - 0 - 3.69875 Ha
191 - 0 - 3.73555 Ha
192 - 0 - 3.78356 Ha
193 - 0 - 3.80871 Ha
194 - 0 - 3.84619 Ha
195 - 0 - 3.89373 Ha
196 - 0 - 3.9558 Ha
197 - 0 - 3.95752 Ha
198 - 0 - 3.9759 Ha
199 - 0 - 3.99664 Ha
200 - 0 - 4.04539 Ha
201 - 0 - 4.28067 Ha
202 - 0 - 4.52235 Ha
203 - 0 - 4.54237 Ha
204 - 0 - 4.76782 Ha
205 - 0 - 4.8372 Ha
206 - 0 - 4.96727 Ha
207 - 0 - 4.9698 Ha
208 - 0 - 5.00615 Ha
209 - 0 - 5.02775 Ha
210 - 0 - 5.03647 Ha
211 - 0 - 5.087 Ha
212 - 0 - 5.10214 Ha
213 - 0 - 5.15893 Ha
214 - 0 - 5.25241 Ha
215 - 0 - 5.36352 Ha
216 - 0 - 5.4042 Ha
217 - 0 - 5.64033 Ha
218 - 0 - 5.65407 Ha
219 - 0 - 23.76589 Ha
220 - 0 - 24.00257 Ha
221 - 0 - 24.03491 Ha
222 - 0 - 24.08673 Ha
223 - 0 - 24.12299 Ha
224 - 0 - 35.67896 Ha
225 - 0 - 35.70738 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.19426  
2 C -0.29781  
3 C 0.07082  
4 N -0.49513  
5 C 0.07082  
6 C -0.29781  
7 H 0.20575  
8 H 0.18469  
9 H 0.18469  
10 H 0.20575  
11 N -0.78393  
12 H 0.37894  
13 H 0.37894  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1S) 1.999006036 - -10.092036625 Hartree
2 C1 Val(2S) 0.842616024 - -0.141391752 Hartree
3 C1 Ryd(3S) 0.001096796 - 1.233405343 Hartree
4 C1 Ryd(4S) 0.000105218 - 4.762326749 Hartree
5 C1 Ryd(5S) 0.000011462 - 17.440210029 Hartree
6 C1 Val(2p) 0.932695559 - -0.120412992 Hartree
7 C1 Ryd(4p) 0.000701236 - 0.599010652 Hartree
8 C1 Ryd(3p) 0.000366698 - 0.498011726 Hartree
9 C1 Ryd(5p) 0.000064222 - 2.521140515 Hartree
10 C1 Val(2p) 0.906113382 - -0.054552591 Hartree
11 C1 Ryd(4p) 0.006620906 - 1.067447303 Hartree
12 C1 Ryd(3p) 0.000372536 - 0.667981724 Hartree
13 C1 Ryd(5p) 0.000110473 - 3.066039882 Hartree
14 C1 Val(2p) 1.104898618 - -0.078035602 Hartree
15 C1 Ryd(4p) 0.004387465 - 1.190624502 Hartree
16 C1 Ryd(3p) 0.000516673 - 0.558344508 Hartree
17 C1 Ryd(5p) 0.000109571 - 2.997621229 Hartree
18 C1 Ryd(3d) 0.000996201 - 2.278819617 Hartree
19 C1 Ryd(4d) 0.000161012 - 2.285195683 Hartree
20 C1 Ryd(3d) 0.000330153 - 2.255282010 Hartree
21 C1 Ryd(4d) 0.000067420 - 2.299499526 Hartree
22 C1 Ryd(3d) 0.000474676 - 2.707002396 Hartree
23 C1 Ryd(4d) 0.000992282 - 3.223017321 Hartree
24 C1 Ryd(3d) 0.000731658 - 2.453850163 Hartree
25 C1 Ryd(4d) 0.000392355 - 2.796864869 Hartree
26 C1 Ryd(3d) 0.000673243 - 2.599886292 Hartree
27 C1 Ryd(4d) 0.001124951 - 2.905167921 Hartree
28 C2 Cor(1S) 1.999024702 - -10.030191207 Hartree
29 C2 Val(2S) 0.951033830 - -0.172916739 Hartree
30 C2 Ryd(3S) 0.001401627 - 0.903982124 Hartree
31 C2 Ryd(4S) 0.000062695 - 1.855221654 Hartree
32 C2 Ryd(5S) 0.000012265 - 21.276692086 Hartree
33 C2 Val(2p) 1.085988778 - -0.121168928 Hartree
34 C2 Ryd(4p) 0.001559487 - 0.498458800 Hartree
35 C2 Ryd(3p) 0.000339659 - 0.343975824 Hartree
36 C2 Ryd(5p) 0.000044397 - 2.753322017 Hartree
37 C2 Val(2p) 1.106770350 - -0.070530525 Hartree
38 C2 Ryd(4p) 0.004924486 - 0.994666992 Hartree
39 C2 Ryd(3p) 0.000356385 - 0.511848061 Hartree
40 C2 Ryd(5p) 0.000166739 - 3.349321748 Hartree
41 C2 Val(2p) 1.136506897 - -0.065108045 Hartree
42 C2 Ryd(4p) 0.003673113 - 1.038025986 Hartree
43 C2 Ryd(3p) 0.000449797 - 0.504611614 Hartree
44 C2 Ryd(5p) 0.000098062 - 3.297977261 Hartree
45 C2 Ryd(3d) 0.000260201 - 1.320378290 Hartree
46 C2 Ryd(4d) 0.000128774 - 3.110214864 Hartree
47 C2 Ryd(3d) 0.000475496 - 1.269701950 Hartree
48 C2 Ryd(4d) 0.000047753 - 3.079897092 Hartree
49 C2 Ryd(3d) 0.000992381 - 1.987661635 Hartree
50 C2 Ryd(4d) 0.000722156 - 3.639238357 Hartree
51 C2 Ryd(3d) 0.001358305 - 1.992531511 Hartree
52 C2 Ryd(4d) 0.000085556 - 3.441674119 Hartree
53 C2 Ryd(3d) 0.000974995 - 1.852913823 Hartree
54 C2 Ryd(4d) 0.000349750 - 3.542340602 Hartree
55 C3 Cor(1S) 1.999211488 - -10.065149765 Hartree
56 C3 Val(2S) 0.914387544 - -0.160200910 Hartree
57 C3 Ryd(3S) 0.002248945 - 1.037911976 Hartree
58 C3 Ryd(4S) 0.000171361 - 1.918231238 Hartree
59 C3 Ryd(5S) 0.000007696 - 20.613667113 Hartree
60 C3 Val(2p) 0.917914993 - -0.110489161 Hartree
61 C3 Ryd(4p) 0.001302540 - 0.547244553 Hartree
62 C3 Ryd(3p) 0.000224881 - 0.293212403 Hartree
63 C3 Ryd(5p) 0.000057346 - 2.701139576 Hartree
64 C3 Val(2p) 1.038042163 - -0.037913833 Hartree
65 C3 Ryd(4p) 0.009449575 - 0.927574805 Hartree
66 C3 Ryd(3p) 0.000719971 - 0.330970428 Hartree
67 C3 Ryd(5p) 0.000175348 - 3.174727981 Hartree
68 C3 Val(2p) 1.030540633 - -0.040263747 Hartree
69 C3 Ryd(4p) 0.008865052 - 0.988509220 Hartree
70 C3 Ryd(3p) 0.000340142 - 0.334850492 Hartree
71 C3 Ryd(5p) 0.000101597 - 3.284658203 Hartree
72 C3 Ryd(3d) 0.000487970 - 1.904375376 Hartree
73 C3 Ryd(4d) 0.000070290 - 2.549814275 Hartree
74 C3 Ryd(3d) 0.000483649 - 1.871470155 Hartree
75 C3 Ryd(4d) 0.000091773 - 2.460507112 Hartree
76 C3 Ryd(3d) 0.001106033 - 2.373185534 Hartree
77 C3 Ryd(4d) 0.000560990 - 3.218948754 Hartree
78 C3 Ryd(3d) 0.001108302 - 2.395422859 Hartree
79 C3 Ryd(4d) 0.000353554 - 2.985547587 Hartree
80 C3 Ryd(3d) 0.000903838 - 2.274310595 Hartree
81 C3 Ryd(4d) 0.000250238 - 3.041107145 Hartree
82 N4 Cor(1S) 1.999445064 - -14.107577709 Hartree
83 N4 Val(2S) 1.374558754 - -0.503084655 Hartree
84 N4 Ryd(3S) 0.001648774 - 1.176050670 Hartree
85 N4 Ryd(4S) 0.000096002 - 1.450228911 Hartree
86 N4 Ryd(5S) 0.000001490 - 35.363961086 Hartree
87 N4 Val(2p) 1.209880052 - -0.168765436 Hartree
88 N4 Ryd(3p) 0.001207892 - 0.582976118 Hartree
89 N4 Ryd(4p) 0.000146789 - 0.656648843 Hartree
90 N4 Ryd(5p) 0.000010610 - 3.838308310 Hartree
91 N4 Val(2p) 1.674310334 - -0.205735684 Hartree
92 N4 Ryd(3p) 0.009334552 - 0.666487995 Hartree
93 N4 Ryd(4p) 0.000156365 - 0.814401810 Hartree
94 N4 Ryd(5p) 0.000028499 - 4.255213711 Hartree
95 N4 Val(2p) 1.200226288 - -0.150714455 Hartree
96 N4 Ryd(4p) 0.004208242 - 1.052377048 Hartree
97 N4 Ryd(3p) 0.000502141 - 0.894104821 Hartree
98 N4 Ryd(5p) 0.000117956 - 4.652823784 Hartree
99 N4 Ryd(3d) 0.003807090 - 1.316152723 Hartree
100 N4 Ryd(4d) 0.000001661 - 4.956147926 Hartree
101 N4 Ryd(3d) 0.000036996 - 1.404985647 Hartree
102 N4 Ryd(4d) 0.000155326 - 5.018913850 Hartree
103 N4 Ryd(3d) 0.005234793 - 2.087705387 Hartree
104 N4 Ryd(4d) 0.000248190 - 5.224919576 Hartree
105 N4 Ryd(3d) 0.007518212 - 1.419826788 Hartree
106 N4 Ryd(4d) 0.000094894 - 5.001674051 Hartree
107 N4 Ryd(3d) 0.001898421 - 1.752249893 Hartree
108 N4 Ryd(4d) 0.000255606 - 5.197059258 Hartree
109 C5 Cor(1S) 1.999211488 - -10.065149765 Hartree
110 C5 Val(2S) 0.914387544 - -0.160200910 Hartree
111 C5 Ryd(3S) 0.002248945 - 1.037911977 Hartree
112 C5 Ryd(4S) 0.000171361 - 1.918231373 Hartree
113 C5 Ryd(5S) 0.000007696 - 20.613666977 Hartree
114 C5 Val(2p) 0.917914993 - -0.110489161 Hartree
115 C5 Ryd(4p) 0.001302540 - 0.547244553 Hartree
116 C5 Ryd(3p) 0.000224881 - 0.293212403 Hartree
117 C5 Ryd(5p) 0.000057346 - 2.701139576 Hartree
118 C5 Val(2p) 1.038042163 - -0.037913833 Hartree
119 C5 Ryd(4p) 0.009449575 - 0.927574805 Hartree
120 C5 Ryd(3p) 0.000719971 - 0.330970428 Hartree
121 C5 Ryd(5p) 0.000175348 - 3.174727980 Hartree
122 C5 Val(2p) 1.030540633 - -0.040263747 Hartree
123 C5 Ryd(4p) 0.008865052 - 0.988509220 Hartree
124 C5 Ryd(3p) 0.000340142 - 0.334850492 Hartree
125 C5 Ryd(5p) 0.000101597 - 3.284658203 Hartree
126 C5 Ryd(3d) 0.000487970 - 1.904375376 Hartree
127 C5 Ryd(4d) 0.000070290 - 2.549814275 Hartree
128 C5 Ryd(3d) 0.000483649 - 1.871470155 Hartree
129 C5 Ryd(4d) 0.000091773 - 2.460507112 Hartree
130 C5 Ryd(3d) 0.001106033 - 2.373185534 Hartree
131 C5 Ryd(4d) 0.000560990 - 3.218948754 Hartree
132 C5 Ryd(3d) 0.001108302 - 2.395422859 Hartree
133 C5 Ryd(4d) 0.000353554 - 2.985547587 Hartree
134 C5 Ryd(3d) 0.000903838 - 2.274310595 Hartree
135 C5 Ryd(4d) 0.000250238 - 3.041107145 Hartree
136 C6 Cor(1S) 1.999024702 - -10.030191207 Hartree
137 C6 Val(2S) 0.951033830 - -0.172916739 Hartree
138 C6 Ryd(3S) 0.001401627 - 0.903982126 Hartree
139 C6 Ryd(4S) 0.000062695 - 1.855222028 Hartree
140 C6 Ryd(5S) 0.000012265 - 21.276691711 Hartree
141 C6 Val(2p) 1.085988778 - -0.121168928 Hartree
142 C6 Ryd(4p) 0.001559487 - 0.498458800 Hartree
143 C6 Ryd(3p) 0.000339659 - 0.343975825 Hartree
144 C6 Ryd(5p) 0.000044397 - 2.753322017 Hartree
145 C6 Val(2p) 1.106770350 - -0.070530525 Hartree
146 C6 Ryd(4p) 0.004924486 - 0.994666992 Hartree
147 C6 Ryd(3p) 0.000356385 - 0.511848062 Hartree
148 C6 Ryd(5p) 0.000166739 - 3.349321748 Hartree
149 C6 Val(2p) 1.136506897 - -0.065108045 Hartree
150 C6 Ryd(4p) 0.003673113 - 1.038025986 Hartree
151 C6 Ryd(3p) 0.000449797 - 0.504611615 Hartree
152 C6 Ryd(5p) 0.000098062 - 3.297977260 Hartree
153 C6 Ryd(3d) 0.000260201 - 1.320378290 Hartree
154 C6 Ryd(4d) 0.000128774 - 3.110214864 Hartree
155 C6 Ryd(3d) 0.000475496 - 1.269701950 Hartree
156 C6 Ryd(4d) 0.000047753 - 3.079897092 Hartree
157 C6 Ryd(3d) 0.000992381 - 1.987661635 Hartree
158 C6 Ryd(4d) 0.000722156 - 3.639238357 Hartree
159 C6 Ryd(3d) 0.001358305 - 1.992531511 Hartree
160 C6 Ryd(4d) 0.000085556 - 3.441674119 Hartree
161 C6 Ryd(3d) 0.000974995 - 1.852913823 Hartree
162 C6 Ryd(4d) 0.000349750 - 3.542340602 Hartree
163 H7 Val(1S) 0.792347294 - 0.030358398 Hartree
164 H7 Ryd(2S) 0.001016533 - 1.188113468 Hartree
165 H7 Ryd(3S) 0.000148877 - 1.818303360 Hartree
166 H7 Ryd(2p) 0.000244005 - 1.949723991 Hartree
167 H7 Ryd(2p) 0.000126468 - 2.628950379 Hartree
168 H7 Ryd(2p) 0.000363919 - 2.836020811 Hartree
169 H8 Val(1S) 0.814017225 - 0.036525711 Hartree
170 H8 Ryd(2S) 0.000564721 - 0.867806634 Hartree
171 H8 Ryd(3S) 0.000140333 - 2.164194420 Hartree
172 H8 Ryd(2p) 0.000152143 - 1.894499181 Hartree
173 H8 Ryd(2p) 0.000150885 - 2.631651508 Hartree
174 H8 Ryd(2p) 0.000284154 - 2.803578981 Hartree
175 H9 Val(1S) 0.814017225 - 0.036525711 Hartree
176 H9 Ryd(2S) 0.000564721 - 0.867806634 Hartree
177 H9 Ryd(3S) 0.000140333 - 2.164194419 Hartree
178 H9 Ryd(2p) 0.000152143 - 1.894499181 Hartree
179 H9 Ryd(2p) 0.000150885 - 2.631651508 Hartree
180 H9 Ryd(2p) 0.000284154 - 2.803578981 Hartree
181 H10 Val(1S) 0.792347294 - 0.030358398 Hartree
182 H10 Ryd(2S) 0.001016533 - 1.188113468 Hartree
183 H10 Ryd(3S) 0.000148877 - 1.818303360 Hartree
184 H10 Ryd(2p) 0.000244005 - 1.949723991 Hartree
185 H10 Ryd(2p) 0.000126468 - 2.628950379 Hartree
186 H10 Ryd(2p) 0.000363919 - 2.836020811 Hartree
187 N11 Cor(1S) 1.999405141 - -14.167271386 Hartree
188 N11 Val(2S) 1.323909151 - -0.572242507 Hartree
189 N11 Ryd(3S) 0.000247268 - 1.056164301 Hartree
190 N11 Ryd(4S) 0.000092088 - 1.371088590 Hartree
191 N11 Ryd(5S) 0.000000959 - 35.211305401 Hartree
192 N11 Val(2p) 1.760947123 - -0.263749080 Hartree
193 N11 Ryd(3p) 0.005923077 - 0.392481629 Hartree
194 N11 Ryd(4p) 0.000056738 - 0.656352242 Hartree
195 N11 Ryd(5p) 0.000008412 - 3.869638957 Hartree
196 N11 Val(2p) 1.305789812 - -0.239647236 Hartree
197 N11 Ryd(3p) 0.002327536 - 0.499415340 Hartree
198 N11 Ryd(4p) 0.000398886 - 0.649189364 Hartree
199 N11 Ryd(5p) 0.000059650 - 4.480391370 Hartree
200 N11 Val(2p) 1.371341405 - -0.225689690 Hartree
201 N11 Ryd(3p) 0.002791701 - 0.724873653 Hartree
202 N11 Ryd(4p) 0.000039028 - 0.734683700 Hartree
203 N11 Ryd(5p) 0.000028995 - 4.537601466 Hartree
204 N11 Ryd(3d) 0.001370352 - 1.354176091 Hartree
205 N11 Ryd(4d) 0.000028726 - 4.848080103 Hartree
206 N11 Ryd(3d) 0.002923042 - 1.342778386 Hartree
207 N11 Ryd(4d) 0.000019624 - 4.845468601 Hartree
208 N11 Ryd(3d) 0.000537063 - 1.621105072 Hartree
209 N11 Ryd(4d) 0.000199600 - 5.046852887 Hartree
210 N11 Ryd(3d) 0.003220628 - 1.584299807 Hartree
211 N11 Ryd(4d) 0.000046040 - 4.917013523 Hartree
212 N11 Ryd(3d) 0.002190726 - 1.509369048 Hartree
213 N11 Ryd(4d) 0.000028173 - 4.933906118 Hartree
214 H12 Val(1S) 0.619132774 - 0.065491446 Hartree
215 H12 Ryd(2S) 0.000769000 - 1.050161035 Hartree
216 H12 Ryd(3S) 0.000213311 - 1.870388429 Hartree
217 H12 Ryd(2p) 0.000527358 - 2.021197015 Hartree
218 H12 Ryd(2p) 0.000186372 - 2.282909070 Hartree
219 H12 Ryd(2p) 0.000228702 - 2.651948742 Hartree
220 H13 Val(1S) 0.619132774 - 0.065491446 Hartree
221 H13 Ryd(2S) 0.000769000 - 1.050161035 Hartree
222 H13 Ryd(3S) 0.000213311 - 1.870388429 Hartree
223 H13 Ryd(2p) 0.000527358 - 2.021197015 Hartree
224 H13 Ryd(2p) 0.000186372 - 2.282909070 Hartree
225 H13 Ryd(2p) 0.000228702 - 2.651948742 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 BD(1)C1(C2) 1s(35.59%)p1.81(64.36%)d0.00(0.05%) 1.021403642 - -0.090397796 Hartree
2 BD(1)C2(C1) 2s(34.73%)p1.87(65.12%)d0.00(0.15%) 0.974264142 - -0.066561745 Hartree
3 BD(1)C1(C6) 1s(35.59%)p1.81(64.36%)d0.00(0.05%) 1.021406553 - -0.090401368 Hartree
4 BD(1)C6(C1) 6s(34.73%)p1.87(65.12%)d0.00(0.15%) 0.974273678 - -0.066564749 Hartree
5 BD(2)C1(C6) 1s(0.01%)p1.00(99.95%)d0.00(0.04%) 0.933498931 - -0.121315225 Hartree
6 BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.087387240 - -0.122403234 Hartree
7 BD(1)C1(N11) 1s(28.56%)p2.50(71.36%)d0.00(0.08%) 0.815016962 - -0.080273645 Hartree
8 BD(1)N11(C1) 11s(38.52%)p1.59(61.27%)d0.01(0.21%) 1.197635374 - -0.321191461 Hartree
9 BD(1)C2(C3) 2s(35.96%)p1.78(63.92%)d0.00(0.12%) 1.027896986 - -0.077901406 Hartree
10 BD(1)C3(C2) 3s(38.90%)p1.57(60.99%)d0.00(0.11%) 0.978842141 - -0.064791051 Hartree
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.087446213 - -0.122815958 Hartree
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.918895038 - -0.112508016 Hartree
13 BD(1)C2(H10) 2s(29.15%)p2.43(70.80%)d0.00(0.04%) 1.199043264 - -0.143107156 Hartree
14 BD(1)H10(C2) 10s(99.95%)p0.00(0.05%) 0.792729582 - 0.032975708 Hartree
15 BD(1)C3(N4) 3s(32.09%)p2.11(67.79%)d0.00(0.12%) 0.823852557 - -0.014030268 Hartree
16 BD(1)N4(C3) 4s(35.31%)p1.82(64.33%)d0.01(0.35%) 1.177144542 - -0.258104613 Hartree
17 BD(1)C3(H9) 3s(28.94%)p2.45(71.00%)d0.00(0.07%) 1.190699228 - -0.132517927 Hartree
18 BD(1)H9(C3) 9s(99.96%)p0.00(0.04%) 0.814352798 - 0.038614624 Hartree
19 BD(1)N4(C5) 4s(35.31%)p1.82(64.33%)d0.01(0.35%) 1.177144624 - -0.258104595 Hartree
20 BD(1)C5(N4) 5s(32.09%)p2.11(67.79%)d0.00(0.12%) 0.823852558 - -0.014030260 Hartree
21 BD(2)N4(C5) 4s(0.00%)p1.00(99.68%)d0.00(0.32%) 1.213846956 - -0.169416793 Hartree
22 BD(2)C5(N4) 5s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.918698518 - -0.110489144 Hartree
23 BD(1)C5(C6) 5s(38.90%)p1.57(60.99%)d0.00(0.11%) 0.978841461 - -0.064791075 Hartree
24 BD(1)C6(C5) 6s(35.96%)p1.78(63.92%)d0.00(0.12%) 1.027897568 - -0.077901184 Hartree
25 BD(1)C5(H8) 5s(28.94%)p2.45(71.00%)d0.00(0.07%) 1.190699177 - -0.132517787 Hartree
26 BD(1)H8(C5) 8s(99.96%)p0.00(0.04%) 0.814352798 - 0.038614624 Hartree
27 BD(1)C6(H7) 6s(29.15%)p2.43(70.80%)d0.00(0.04%) 1.199034907 - -0.143102611 Hartree
28 BD(1)H7(C6) 7s(99.95%)p0.00(0.05%) 0.792729582 - 0.032975708 Hartree
29 BD(1)N11(H12) 11s(26.24%)p2.80(73.57%)d0.01(0.19%) 1.376000048 - -0.332309970 Hartree
30 BD(1)H12(N11) 12s(99.96%)p0.00(0.04%) 0.619366203 - 0.069589123 Hartree
31 BD(1)N11(H13) 11s(26.24%)p2.80(73.57%)d0.01(0.19%) 1.376000048 - -0.332309970 Hartree
32 BD(1)H13(N11) 13s(99.96%)p0.00(0.04%) 0.619366203 - 0.069589123 Hartree
33 CR(1)C1 s(100.00%) 1.999007480 - -10.092082248 Hartree
34 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999026853 - -10.030553237 Hartree
35 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999212920 - -10.065413426 Hartree
36 CR(1)N4 s(100.00%) 1.999444838 - -14.108148933 Hartree
37 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999212920 - -10.065413426 Hartree
38 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999026850 - -10.030553127 Hartree
39 CR(1)N11 s(100.00%)p0.00(0.00%) 1.999402483 - -14.167528363 Hartree
40 LP(1)N4 s(29.35%)p2.40(70.34%)d0.01(0.31%) 1.916931432 - -0.331153739 Hartree
41 LP(1)N11 s(8.80%)p10.35(91.09%)d0.01(0.11%) 1.828567270 - -0.306313842 Hartree
42 RY*(1)C1 s(0.94%)p93.84(88.64%)d11.03(10.42%) 0.004933814 - 1.257650337 Hartree
43 RY*(2)C1 s(0.00%)p1.00(93.44%)d0.07(6.56%) 0.004724955 - 1.293516506 Hartree
44 RY*(3)C1 s(18.37%)p1.72(31.66%)d2.72(49.97%) 0.001559770 - 1.702423537 Hartree
45 RY*(4)C1 s(6.24%)p1.73(10.77%)d13.30(82.99%) 0.001165789 - 2.296134574 Hartree
46 RY*(5)C1 s(0.17%)p99.99(39.33%)d99.99(60.50%) 0.001106731 - 2.729355463 Hartree
47 RY*(6)C1 s(28.54%)p0.38(10.86%)d2.12(60.60%) 0.000763998 - 1.604960944 Hartree
48 RY*(7)C1 s(0.11%)p28.79(3.27%)d99.99(96.62%) 0.000472767 - 2.991040266 Hartree
49 RY*(8)C1 s(10.01%)p5.03(50.32%)d3.96(39.67%) 0.000215701 - 1.076661376 Hartree
50 RY*(9)C1 s(34.00%)p0.49(16.62%)d1.45(49.37%) 0.000123268 - 3.051081771 Hartree
51 RY*(10)C1 s(0.00%)p1.00(5.44%)d17.39(94.56%) 0.000087853 - 2.487818870 Hartree
52 RY*(11)C1 s(42.59%)p0.46(19.67%)d0.89(37.74%) 0.000086229 - 2.459393739 Hartree
53 RY*(12)C1 s(11.66%)p5.38(62.73%)d2.20(25.61%) 0.000066230 - 3.495482487 Hartree
54 RY*(13)C1 s(28.21%)p0.35(9.92%)d2.19(61.87%) 0.000043509 - 4.930635649 Hartree
55 RY*(14)C1 s(0.00%)p1.00(87.30%)d0.15(12.70%) 0.000031769 - 1.207815886 Hartree
56 RY*(15)C1 s(4.31%)p12.82(55.23%)d9.39(40.46%) 0.000007123 - 2.744952191 Hartree
57 RY*(16)C1 s(0.00%)p1.00(2.98%)d32.58(97.02%) 0.000001080 - 1.653248333 Hartree
58 RY*(17)C1 s(0.04%)p99.99(98.66%)d34.00(1.30%) 0.000000017 - 2.600171523 Hartree
59 RY*(18)C1 s(0.00%)p1.00(67.59%)d0.48(32.41%) 0.000009706 - 2.852817749 Hartree
60 RY*(19)C1 s(94.97%)p0.01(1.34%)d0.04(3.69%) 0.000001600 - 14.274023666 Hartree
61 RY*(20)C1 s(15.26%)p1.11(17.01%)d4.44(67.72%) 0.000000477 - 3.312194435 Hartree
62 RY*(21)C1 s(0.03%)p99.99(93.23%)d99.99(6.74%) 0.000000053 - 0.635002979 Hartree
63 RY*(22)C1 s(4.80%)p7.08(33.95%)d12.77(61.25%) 0.000000814 - 1.738408398 Hartree
64 RY*(1)C2 s(0.18%)p99.99(88.74%)d60.00(11.07%) 0.004843476 - 1.386611781 Hartree
65 RY*(2)C2 s(2.42%)p39.20(94.67%)d1.21(2.92%) 0.001690178 - 1.174684821 Hartree
66 RY*(3)C2 s(45.69%)p0.20(9.01%)d0.99(45.31%) 0.001193000 - 1.421545872 Hartree
67 RY*(4)C2 s(0.06%)p99.99(78.16%)d99.99(21.78%) 0.000874871 - 0.494297799 Hartree
68 RY*(5)C2 s(7.17%)p8.27(59.35%)d4.67(33.48%) 0.000383941 - 1.550872632 Hartree
69 RY*(6)C2 s(0.51%)p75.75(38.55%)d99.99(60.94%) 0.000308425 - 1.264293489 Hartree
70 RY*(7)C2 s(1.35%)p10.95(14.83%)d61.90(83.82%) 0.000261590 - 2.520247286 Hartree
71 RY*(8)C2 s(0.45%)p99.99(65.22%)d75.49(34.32%) 0.000209534 - 1.305530725 Hartree
72 RY*(9)C2 s(43.67%)p0.12(5.41%)d1.17(50.92%) 0.000163799 - 1.276992253 Hartree
73 RY*(10)C2 s(14.48%)p3.66(53.01%)d2.25(32.51%) 0.000085921 - 2.915241678 Hartree
74 RY*(11)C2 s(24.35%)p1.37(33.28%)d1.74(42.36%) 0.000044742 - 3.047366475 Hartree
75 RY*(12)C2 s(17.69%)p2.28(40.38%)d2.37(41.93%) 0.000019213 - 1.460986334 Hartree
76 RY*(13)C2 s(8.81%)p2.75(24.24%)d7.60(66.96%) 0.000020193 - 3.347904195 Hartree
77 RY*(14)C2 s(2.47%)p8.70(21.46%)d30.84(76.08%) 0.000023706 - 3.227852884 Hartree
78 RY*(15)C2 s(10.38%)p2.17(22.47%)d6.47(67.15%) 0.000000913 - 1.604093408 Hartree
79 RY*(16)C2 s(1.74%)p1.90(3.30%)d54.69(94.97%) 0.000000118 - 3.026113741 Hartree
80 RY*(17)C2 s(0.01%)p1.00(93.88%)d0.07(6.11%) 0.000000023 - 2.847386297 Hartree
81 RY*(18)C2 s(90.59%)p0.04(3.52%)d0.07(5.90%) 0.000001730 - 19.073663598 Hartree
82 RY*(19)C2 s(6.17%)p5.12(31.59%)d10.09(62.24%) 0.000000880 - 2.254688160 Hartree
83 RY*(20)C2 s(0.46%)p28.18(12.96%)d99.99(86.58%) 0.000001197 - 3.368440540 Hartree
84 RY*(21)C2 s(1.97%)p36.92(72.69%)d12.87(25.35%) 0.000000155 - 0.684102166 Hartree
85 RY*(22)C2 s(19.55%)p1.71(33.49%)d2.40(46.96%) 0.000003575 - 3.292764336 Hartree
86 RY*(1)C3 s(2.51%)p35.77(89.93%)d3.00(7.55%) 0.008150873 - 1.151278337 Hartree
87 RY*(2)C3 s(0.30%)p99.99(96.83%)d9.73(2.87%) 0.005738559 - 1.141903390 Hartree
88 RY*(3)C3 s(1.24%)p40.61(50.49%)d38.82(48.27%) 0.001125995 - 1.236050096 Hartree
89 RY*(4)C3 s(23.28%)p1.68(39.01%)d1.62(37.71%) 0.001108004 - 1.297148832 Hartree
90 RY*(5)C3 s(0.72%)p25.03(18.07%)d99.99(81.21%) 0.000563622 - 1.757802778 Hartree
91 RY*(6)C3 s(42.93%)p0.76(32.48%)d0.57(24.59%) 0.000453236 - 1.472431443 Hartree
92 RY*(7)C3 s(37.05%)p0.41(15.06%)d1.29(47.89%) 0.000214761 - 2.888040878 Hartree
93 RY*(8)C3 s(14.61%)p0.59(8.65%)d5.25(76.75%) 0.000130347 - 2.378898019 Hartree
94 RY*(9)C3 s(2.17%)p12.14(26.38%)d32.89(71.45%) 0.000057427 - 1.407721488 Hartree
95 RY*(10)C3 s(7.76%)p1.97(15.27%)d9.92(76.97%) 0.000051978 - 2.032511773 Hartree
96 RY*(11)C3 s(18.34%)p1.08(19.79%)d3.37(61.88%) 0.000031441 - 2.697250192 Hartree
97 RY*(12)C3 s(4.38%)p17.15(75.20%)d4.66(20.42%) 0.000027263 - 3.273621252 Hartree
98 RY*(13)C3 s(0.00%)p1.00(99.89%)d0.00(0.10%) 0.000000013 - 0.276892596 Hartree
99 RY*(14)C3 s(3.56%)p24.54(87.27%)d2.58(9.17%) 0.000005191 - 3.000721755 Hartree
100 RY*(15)C3 s(0.02%)p99.99(7.95%)d99.99(92.03%) 0.000000123 - 2.375648056 Hartree
101 RY*(16)C3 s(0.06%)p46.95(2.68%)d99.99(97.26%) 0.000000140 - 2.503469869 Hartree
102 RY*(17)C3 s(0.00%)p1.00(95.79%)d0.04(4.21%) 0.000000009 - 2.835360479 Hartree
103 RY*(18)C3 s(18.07%)p3.68(66.45%)d0.86(15.49%) 0.000003584 - 1.082129166 Hartree
104 RY*(19)C3 s(90.89%)p0.03(2.56%)d0.07(6.55%) 0.000000461 - 19.224200855 Hartree
105 RY*(20)C3 s(7.12%)p2.04(14.54%)d11.00(78.33%) 0.000004230 - 2.881333026 Hartree
106 RY*(21)C3 s(23.06%)p0.26(5.96%)d3.08(70.99%) 0.000002389 - 2.119351833 Hartree
107 RY*(22)C3 s(2.01%)p14.96(30.01%)d33.88(67.98%) 0.000006380 - 2.168864541 Hartree
108 RY*(1)N4 s(0.37%)p99.99(94.05%)d15.06(5.58%) 0.006477312 - 0.902749675 Hartree
109 RY*(2)N4 s(0.00%)p1.00(96.45%)d0.04(3.55%) 0.001443618 - 1.144879370 Hartree
110 RY*(3)N4 s(0.17%)p99.99(94.22%)d32.29(5.61%) 0.001177671 - 0.486457172 Hartree
111 RY*(4)N4 s(0.00%)p1.00(61.33%)d0.63(38.67%) 0.000500582 - 2.395464984 Hartree
112 RY*(5)N4 s(41.89%)p0.21(8.71%)d1.18(49.40%) 0.000408552 - 1.668782633 Hartree
113 RY*(6)N4 s(0.00%)p1.00(0.33%)d99.99(99.67%) 0.000215323 - 4.478940220 Hartree
114 RY*(7)N4 s(14.22%)p1.96(27.83%)d4.07(57.95%) 0.000171437 - 1.994104115 Hartree
115 RY*(8)N4 s(49.75%)p0.03(1.65%)d0.98(48.60%) 0.000084705 - 1.539460910 Hartree
116 RY*(9)N4 s(0.00%)p1.00(91.69%)d0.09(8.31%) 0.000056047 - 3.510564517 Hartree
117 RY*(10)N4 s(21.01%)p1.89(39.80%)d1.86(39.18%) 0.000039060 - 1.740037265 Hartree
118 RY*(11)N4 s(0.00%)p1.00(12.38%)d7.08(87.62%) 0.000026065 - 2.811872324 Hartree
119 RY*(12)N4 s(99.47%)p0.00(0.43%)d0.00(0.10%) 0.000000099 - 35.161892838 Hartree
120 RY*(13)N4 s(0.00%)p1.00(5.78%)d16.30(94.22%) 0.000002151 - 1.311259687 Hartree
121 RY*(14)N4 s(0.00%)p1.00(0.10%)d99.99(99.90%) 0.000000014 - 4.946199313 Hartree
122 RY*(15)N4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000284 - 1.940298593 Hartree
123 RY*(16)N4 s(69.18%)p0.44(30.66%)d0.00(0.16%) 0.000003504 - 0.832678168 Hartree
124 RY*(17)N4 s(2.07%)p45.20(93.75%)d2.01(4.18%) 0.000003883 - 3.776119446 Hartree
125 RY*(18)N4 s(0.00%)p1.00(38.32%)d1.61(61.68%) 0.000001082 - 4.039154437 Hartree
126 RY*(19)N4 s(0.02%)p99.99(99.80%)d9.10(0.18%) 0.000005583 - 0.751934212 Hartree
127 RY*(20)N4 s(0.79%)p0.84(0.67%)d99.99(98.54%) 0.000000404 - 4.725066253 Hartree
128 RY*(21)N4 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.000000362 - 3.863564018 Hartree
129 RY*(22)N4 s(1.06%)p3.21(3.41%)d89.85(95.52%) 0.000000865 - 4.750788789 Hartree
130 RY*(1)C5 s(2.51%)p35.77(89.93%)d3.00(7.55%) 0.008150888 - 1.151278105 Hartree
131 RY*(2)C5 s(0.30%)p99.99(96.83%)d9.73(2.87%) 0.005738527 - 1.141905373 Hartree
132 RY*(3)C5 s(0.02%)p99.99(48.73%)d99.99(51.26%) 0.001367491 - 1.293667084 Hartree
133 RY*(4)C5 s(24.51%)p1.58(38.68%)d1.50(36.81%) 0.001109098 - 1.300327704 Hartree
134 RY*(5)C5 s(1.08%)p18.47(19.99%)d72.92(78.92%) 0.000518780 - 1.689723284 Hartree
135 RY*(6)C5 s(42.59%)p0.76(32.16%)d0.59(25.25%) 0.000452957 - 1.475883279 Hartree
136 RY*(7)C5 s(37.02%)p0.41(15.08%)d1.29(47.90%) 0.000214724 - 2.888682462 Hartree
137 RY*(8)C5 s(14.62%)p0.59(8.67%)d5.25(76.71%) 0.000130313 - 2.378444822 Hartree
138 RY*(9)C5 s(2.40%)p11.13(26.77%)d29.45(70.83%) 0.000057439 - 1.409823545 Hartree
139 RY*(10)C5 s(7.52%)p2.04(15.32%)d10.26(77.16%) 0.000051837 - 2.031921505 Hartree
140 RY*(11)C5 s(17.96%)p1.08(19.46%)d3.48(62.58%) 0.000033039 - 2.906994361 Hartree
141 RY*(12)C5 s(4.76%)p15.86(75.54%)d4.14(19.70%) 0.000025663 - 3.064080295 Hartree
142 RY*(13)C5 s(0.00%)p1.00(99.89%)d0.00(0.10%) 0.000000013 - 0.277162182 Hartree
143 RY*(14)C5 s(2.38%)p36.39(86.55%)d4.65(11.07%) 0.000005079 - 2.970474223 Hartree
144 RY*(15)C5 s(0.02%)p99.99(7.29%)d99.99(92.70%) 0.000000124 - 2.358354210 Hartree
145 RY*(16)C5 s(0.06%)p50.99(3.00%)d99.99(96.94%) 0.000000136 - 2.519537191 Hartree
146 RY*(17)C5 s(0.01%)p1.00(96.08%)d0.04(3.91%) 0.000000008 - 2.837912664 Hartree
147 RY*(18)C5 s(19.20%)p3.33(63.96%)d0.88(16.83%) 0.000003297 - 1.115204434 Hartree
148 RY*(19)C5 s(90.98%)p0.03(2.80%)d0.07(6.23%) 0.000000426 - 19.258120672 Hartree
149 RY*(20)C5 s(3.58%)p4.27(15.29%)d22.67(81.13%) 0.000004551 - 2.970045811 Hartree
150 RY*(21)C5 s(26.43%)p0.30(7.87%)d2.49(65.70%) 0.000002888 - 2.027367901 Hartree
151 RY*(22)C5 s(2.12%)p14.29(30.36%)d31.77(67.52%) 0.000005996 - 2.133700550 Hartree
152 RY*(1)C6 s(0.18%)p99.99(88.75%)d60.68(11.07%) 0.004846797 - 1.386349355 Hartree
153 RY*(2)C6 s(2.39%)p39.57(94.69%)d1.22(2.92%) 0.001689711 - 1.174807420 Hartree
154 RY*(3)C6 s(45.75%)p0.20(9.00%)d0.99(45.25%) 0.001192795 - 1.418488776 Hartree
155 RY*(4)C6 s(0.02%)p99.99(77.81%)d99.99(22.17%) 0.000930190 - 0.549192343 Hartree
156 RY*(5)C6 s(7.13%)p8.31(59.23%)d4.72(33.65%) 0.000384297 - 1.568309935 Hartree
157 RY*(6)C6 s(0.54%)p56.11(30.56%)d99.99(68.89%) 0.000316577 - 1.246289809 Hartree
158 RY*(7)C6 s(1.33%)p23.81(31.59%)d50.57(67.09%) 0.000259916 - 2.191447603 Hartree
159 RY*(8)C6 s(0.28%)p99.99(57.06%)d99.99(42.66%) 0.000201883 - 1.575244925 Hartree
160 RY*(9)C6 s(43.90%)p0.12(5.40%)d1.16(50.70%) 0.000164002 - 1.274026190 Hartree
161 RY*(10)C6 s(14.56%)p3.63(52.88%)d2.24(32.57%) 0.000085833 - 2.918707616 Hartree
162 RY*(11)C6 s(24.27%)p1.37(33.29%)d1.75(42.43%) 0.000044729 - 3.048990613 Hartree
163 RY*(12)C6 s(20.91%)p1.68(35.16%)d2.10(43.93%) 0.000028153 - 2.143410793 Hartree
164 RY*(13)C6 s(2.48%)p14.09(34.87%)d25.31(62.65%) 0.000027055 - 2.766530588 Hartree
165 RY*(14)C6 s(5.22%)p5.73(29.93%)d12.42(64.85%) 0.000006123 - 2.867422187 Hartree
166 RY*(15)C6 s(2.05%)p11.20(22.95%)d36.59(75.00%) 0.000001381 - 1.601098119 Hartree
167 RY*(16)C6 s(2.31%)p1.90(4.38%)d40.46(93.32%) 0.000000167 - 2.956523674 Hartree
168 RY*(17)C6 s(5.10%)p13.60(69.40%)d5.00(25.50%) 0.000000329 - 0.787583257 Hartree
169 RY*(18)C6 s(0.01%)p99.99(93.77%)d99.99(6.21%) 0.000000024 - 2.845214777 Hartree
170 RY*(19)C6 s(1.51%)p18.84(28.52%)d46.23(69.97%) 0.000001832 - 1.919821247 Hartree
171 RY*(20)C6 s(0.21%)p56.40(11.94%)d99.99(87.85%) 0.000001573 - 3.269799445 Hartree
172 RY*(21)C6 s(93.69%)p0.04(3.84%)d0.03(2.47%) 0.000001902 - 20.274314401 Hartree
173 RY*(22)C6 s(26.31%)p0.96(25.19%)d1.84(48.50%) 0.000003129 - 2.761692802 Hartree
174 RY*(1)H7 s(99.80%)p0.00(0.20%) 0.001020012 - 1.176117456 Hartree
175 RY*(2)H7 s(0.42%)p99.99(99.58%) 0.000243473 - 1.950150316 Hartree
176 RY*(3)H7 s(86.11%)p0.16(13.89%) 0.000164373 - 2.101721407 Hartree
177 RY*(4)H7 s(4.36%)p21.94(95.64%) 0.000040611 - 2.551230990 Hartree
178 RY*(5)H7 s(9.36%)p9.69(90.64%) 0.000049043 - 2.639274530 Hartree
179 RY*(1)H8 s(99.21%)p0.01(0.79%) 0.000570005 - 0.934400793 Hartree
180 RY*(2)H8 s(93.13%)p0.07(6.87%) 0.000148043 - 2.273257841 Hartree
181 RY*(3)H8 s(0.00%)p1.00(100.00%) 0.000152128 - 1.894509243 Hartree
182 RY*(4)H8 s(5.34%)p17.72(94.66%) 0.000051385 - 2.518372014 Hartree
183 RY*(5)H8 s(2.35%)p41.48(97.65%) 0.000035101 - 2.739101920 Hartree
184 RY*(1)H9 s(99.21%)p0.01(0.79%) 0.000570005 - 0.934400793 Hartree
185 RY*(2)H9 s(93.13%)p0.07(6.87%) 0.000148043 - 2.273257841 Hartree
186 RY*(3)H9 s(0.00%)p1.00(100.00%) 0.000152128 - 1.894509243 Hartree
187 RY*(4)H9 s(5.34%)p17.72(94.66%) 0.000051385 - 2.518372014 Hartree
188 RY*(5)H9 s(2.35%)p41.48(97.65%) 0.000035101 - 2.739101920 Hartree
189 RY*(1)H10 s(99.80%)p0.00(0.20%) 0.001020012 - 1.176117456 Hartree
190 RY*(2)H10 s(0.42%)p99.99(99.58%) 0.000243473 - 1.950150316 Hartree
191 RY*(3)H10 s(86.11%)p0.16(13.89%) 0.000164373 - 2.101721407 Hartree
192 RY*(4)H10 s(4.36%)p21.94(95.64%) 0.000040611 - 2.551230990 Hartree
193 RY*(5)H10 s(9.36%)p9.69(90.64%) 0.000049043 - 2.639274530 Hartree
194 RY*(1)N11 s(2.39%)p37.69(90.11%)d3.13(7.50%) 0.002891895 - 0.540191568 Hartree
195 RY*(2)N11 s(0.00%)p1.00(94.65%)d0.06(5.35%) 0.002422635 - 0.865696788 Hartree
196 RY*(3)N11 s(10.24%)p4.21(43.05%)d4.56(46.71%) 0.000334740 - 1.512958237 Hartree
197 RY*(4)N11 s(0.00%)p1.00(13.39%)d6.47(86.61%) 0.000241342 - 1.444509703 Hartree
198 RY*(5)N11 s(39.38%)p1.03(40.63%)d0.51(19.99%) 0.000188209 - 1.190953220 Hartree
199 RY*(6)N11 s(0.00%)p1.00(1.02%)d97.30(98.98%) 0.000088941 - 1.524232158 Hartree
200 RY*(7)N11 s(3.73%)p19.49(72.75%)d6.30(23.51%) 0.000074702 - 2.700282407 Hartree
201 RY*(8)N11 s(40.78%)p0.98(40.07%)d0.47(19.15%) 0.000043205 - 1.259773940 Hartree
202 RY*(9)N11 s(0.52%)p89.74(46.98%)d99.99(52.49%) 0.000008456 - 1.014042339 Hartree
203 RY*(10)N11 s(0.62%)p99.99(99.27%)d0.17(0.10%) 0.000002716 - 0.635187678 Hartree
204 RY*(11)N11 s(0.00%)p1.00(90.05%)d0.11(9.95%) 0.000006191 - 0.850229260 Hartree
205 RY*(12)N11 s(0.00%)p1.00(95.86%)d0.04(4.14%) 0.000001638 - 4.528187789 Hartree
206 RY*(13)N11 s(0.45%)p31.67(14.13%)d99.99(85.42%) 0.000004779 - 1.281895829 Hartree
207 RY*(14)N11 s(0.06%)p19.42(1.15%)d99.99(98.79%) 0.000000355 - 4.771065764 Hartree
208 RY*(15)N11 s(0.86%)p99.99(96.71%)d2.85(2.44%) 0.000000396 - 3.784990768 Hartree
209 RY*(16)N11 s(0.00%)p1.00(0.36%)d99.99(99.64%) 0.000000260 - 4.865530501 Hartree
210 RY*(17)N11 s(95.35%)p0.01(0.67%)d0.04(3.98%) 0.000005911 - 1.225420817 Hartree
211 RY*(18)N11 s(0.00%)p1.00(4.91%)d19.37(95.09%) 0.000002507 - 4.771976800 Hartree
212 RY*(19)N11 s(99.73%)p0.00(0.15%)d0.00(0.12%) 0.000000136 - 35.168889037 Hartree
213 RY*(20)N11 s(0.44%)p4.49(1.99%)d99.99(97.56%) 0.000000416 - 4.843285676 Hartree
214 RY*(21)N11 s(5.47%)p9.54(52.17%)d7.75(42.37%) 0.000005525 - 2.448290653 Hartree
215 RY*(22)N11 s(0.18%)p2.40(0.43%)d99.99(99.39%) 0.000000766 - 4.949698420 Hartree
216 RY*(1)H12 s(89.61%)p0.12(10.39%) 0.000835296 - 1.171898057 Hartree
217 RY*(2)H12 s(8.69%)p10.50(91.31%) 0.000516159 - 1.876065797 Hartree
218 RY*(3)H12 s(86.04%)p0.16(13.96%) 0.000213881 - 2.036334869 Hartree
219 RY*(4)H12 s(7.26%)p12.77(92.74%) 0.000107365 - 2.185999307 Hartree
220 RY*(5)H12 s(8.42%)p10.87(91.58%) 0.000018614 - 2.602208584 Hartree
221 RY*(1)H13 s(89.61%)p0.12(10.39%) 0.000835296 - 1.171898057 Hartree
222 RY*(2)H13 s(8.69%)p10.50(91.31%) 0.000516159 - 1.876065797 Hartree
223 RY*(3)H13 s(86.04%)p0.16(13.96%) 0.000213881 - 2.036334869 Hartree
224 RY*(4)H13 s(7.26%)p12.77(92.74%) 0.000107365 - 2.185999308 Hartree
225 RY*(5)H13 s(8.42%)p10.87(91.58%) 0.000018614 - 2.602208584 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 BD(1)C1-C2 1, 2 1.972100013 - -0.706966859 Hartree
2 BD(1)C1-C6 3, 4 1.972104006 - -0.706970106 Hartree
3 BD(2)C1-C6 5, 6 1.617344686 - -0.260441309 Hartree
4 BD(1)C1-N11 7, 8 1.992267997 - -0.830969064 Hartree
5 BD(1)C2-C3 9, 10 1.982149421 - -0.712460606 Hartree
6 BD(2)C2-C3 11, 12 1.696856746 - -0.260106722 Hartree
7 BD(1)C2-H10 13, 14 1.978183623 - -0.526998176 Hartree
8 BD(1)C3-N4 15, 16 1.985634049 - -0.813602869 Hartree
9 BD(1)C3-H9 17, 18 1.980668711 - -0.515576192 Hartree
10 BD(1)N4-C5 19, 20 1.985634112 - -0.813602767 Hartree
11 BD(2)N4-C5 21, 22 1.723873826 - -0.289999915 Hartree
12 BD(1)C5-C6 23, 24 1.982148965 - -0.712459860 Hartree
13 BD(1)C5-H8 25, 26 1.980668628 - -0.515576145 Hartree
14 BD(1)C6-H7 27, 28 1.978173933 - -0.526996492 Hartree
15 BD(1)N11-H12 29, 30 1.987428956 - -0.663762247 Hartree
16 BD(1)N11-H13 31, 32 1.987428956 - -0.663762247 Hartree
17 CR(1)C1 33 1.999007480 - -10.092082248 Hartree
18 CR(1)C2 34 1.999026853 - -10.030553237 Hartree
19 CR(1)C3 35 1.999212920 - -10.065413426 Hartree
20 CR(1)N4 36 1.999444838 - -14.108148933 Hartree
21 CR(1)C5 37 1.999212920 - -10.065413426 Hartree
22 CR(1)C6 38 1.999026850 - -10.030553127 Hartree
23 CR(1)N11 39 1.999402483 - -14.167528363 Hartree
24 LP(1)N4 40 1.916931432 - -0.331153739 Hartree
25 LP(1)N11 41 1.828567269 - -0.306313841 Hartree
26 RY*(1)C1 42 0.004933814 - 1.257650337 Hartree
27 RY*(2)C1 43 0.004724955 - 1.293516506 Hartree
28 RY*(3)C1 44 0.001559770 - 1.702423537 Hartree
29 RY*(4)C1 45 0.001165789 - 2.296134574 Hartree
30 RY*(5)C1 46 0.001106731 - 2.729355463 Hartree
31 RY*(6)C1 47 0.000763998 - 1.604960944 Hartree
32 RY*(7)C1 48 0.000472767 - 2.991040266 Hartree
33 RY*(8)C1 49 0.000215701 - 1.076661376 Hartree
34 RY*(9)C1 50 0.000123268 - 3.051081771 Hartree
35 RY*(10)C1 51 0.000087853 - 2.487818870 Hartree
36 RY*(11)C1 52 0.000086229 - 2.459393739 Hartree
37 RY*(12)C1 53 0.000066230 - 3.495482487 Hartree
38 RY*(13)C1 54 0.000043509 - 4.930635649 Hartree
39 RY*(14)C1 55 0.000031769 - 1.207815886 Hartree
40 RY*(15)C1 56 0.000007123 - 2.744952191 Hartree
41 RY*(16)C1 57 0.000001080 - 1.653248333 Hartree
42 RY*(17)C1 58 0.000000017 - 2.600171523 Hartree
43 RY*(18)C1 59 0.000009706 - 2.852817749 Hartree
44 RY*(19)C1 60 0.000001600 - 14.274023666 Hartree
45 RY*(20)C1 61 0.000000477 - 3.312194435 Hartree
46 RY*(21)C1 62 0.000000053 - 0.635002979 Hartree
47 RY*(22)C1 63 0.000000814 - 1.738408398 Hartree
48 RY*(1)C2 64 0.004843476 - 1.386611781 Hartree
49 RY*(2)C2 65 0.001690178 - 1.174684821 Hartree
50 RY*(3)C2 66 0.001193000 - 1.421545872 Hartree
51 RY*(4)C2 67 0.000874871 - 0.494297799 Hartree
52 RY*(5)C2 68 0.000383941 - 1.550872632 Hartree
53 RY*(6)C2 69 0.000308425 - 1.264293489 Hartree
54 RY*(7)C2 70 0.000261590 - 2.520247286 Hartree
55 RY*(8)C2 71 0.000209534 - 1.305530725 Hartree
56 RY*(9)C2 72 0.000163799 - 1.276992253 Hartree
57 RY*(10)C2 73 0.000085921 - 2.915241678 Hartree
58 RY*(11)C2 74 0.000044742 - 3.047366475 Hartree
59 RY*(12)C2 75 0.000019213 - 1.460986334 Hartree
60 RY*(13)C2 76 0.000020193 - 3.347904195 Hartree
61 RY*(14)C2 77 0.000023706 - 3.227852884 Hartree
62 RY*(15)C2 78 0.000000913 - 1.604093408 Hartree
63 RY*(16)C2 79 0.000000118 - 3.026113741 Hartree
64 RY*(17)C2 80 0.000000023 - 2.847386297 Hartree
65 RY*(18)C2 81 0.000001730 - 19.073663598 Hartree
66 RY*(19)C2 82 0.000000880 - 2.254688160 Hartree
67 RY*(20)C2 83 0.000001197 - 3.368440540 Hartree
68 RY*(21)C2 84 0.000000155 - 0.684102166 Hartree
69 RY*(22)C2 85 0.000003575 - 3.292764336 Hartree
70 RY*(1)C3 86 0.008150873 - 1.151278337 Hartree
71 RY*(2)C3 87 0.005738559 - 1.141903390 Hartree
72 RY*(3)C3 88 0.001125995 - 1.236050096 Hartree
73 RY*(4)C3 89 0.001108004 - 1.297148832 Hartree
74 RY*(5)C3 90 0.000563622 - 1.757802778 Hartree
75 RY*(6)C3 91 0.000453236 - 1.472431443 Hartree
76 RY*(7)C3 92 0.000214761 - 2.888040878 Hartree
77 RY*(8)C3 93 0.000130347 - 2.378898019 Hartree
78 RY*(9)C3 94 0.000057427 - 1.407721488 Hartree
79 RY*(10)C3 95 0.000051978 - 2.032511773 Hartree
80 RY*(11)C3 96 0.000031441 - 2.697250192 Hartree
81 RY*(12)C3 97 0.000027263 - 3.273621252 Hartree
82 RY*(13)C3 98 0.000000013 - 0.276892596 Hartree
83 RY*(14)C3 99 0.000005191 - 3.000721755 Hartree
84 RY*(15)C3 100 0.000000123 - 2.375648056 Hartree
85 RY*(16)C3 101 0.000000140 - 2.503469869 Hartree
86 RY*(17)C3 102 0.000000009 - 2.835360479 Hartree
87 RY*(18)C3 103 0.000003584 - 1.082129166 Hartree
88 RY*(19)C3 104 0.000000461 - 19.224200855 Hartree
89 RY*(20)C3 105 0.000004230 - 2.881333026 Hartree
90 RY*(21)C3 106 0.000002389 - 2.119351833 Hartree
91 RY*(22)C3 107 0.000006380 - 2.168864541 Hartree
92 RY*(1)N4 108 0.006477312 - 0.902749675 Hartree
93 RY*(2)N4 109 0.001443618 - 1.144879370 Hartree
94 RY*(3)N4 110 0.001177671 - 0.486457172 Hartree
95 RY*(4)N4 111 0.000500582 - 2.395464984 Hartree
96 RY*(5)N4 112 0.000408552 - 1.668782633 Hartree
97 RY*(6)N4 113 0.000215323 - 4.478940220 Hartree
98 RY*(7)N4 114 0.000171437 - 1.994104115 Hartree
99 RY*(8)N4 115 0.000084705 - 1.539460910 Hartree
100 RY*(9)N4 116 0.000056047 - 3.510564517 Hartree
101 RY*(10)N4 117 0.000039060 - 1.740037265 Hartree
102 RY*(11)N4 118 0.000026065 - 2.811872324 Hartree
103 RY*(12)N4 119 0.000000099 - 35.161892838 Hartree
104 RY*(13)N4 120 0.000002151 - 1.311259687 Hartree
105 RY*(14)N4 121 0.000000014 - 4.946199313 Hartree
106 RY*(15)N4 122 0.000000284 - 1.940298593 Hartree
107 RY*(16)N4 123 0.000003504 - 0.832678168 Hartree
108 RY*(17)N4 124 0.000003883 - 3.776119446 Hartree
109 RY*(18)N4 125 0.000001082 - 4.039154437 Hartree
110 RY*(19)N4 126 0.000005583 - 0.751934212 Hartree
111 RY*(20)N4 127 0.000000404 - 4.725066253 Hartree
112 RY*(21)N4 128 0.000000362 - 3.863564018 Hartree
113 RY*(22)N4 129 0.000000865 - 4.750788789 Hartree
114 RY*(1)C5 130 0.008150888 - 1.151278105 Hartree
115 RY*(2)C5 131 0.005738527 - 1.141905373 Hartree
116 RY*(3)C5 132 0.001367491 - 1.293667084 Hartree
117 RY*(4)C5 133 0.001109098 - 1.300327704 Hartree
118 RY*(5)C5 134 0.000518780 - 1.689723284 Hartree
119 RY*(6)C5 135 0.000452957 - 1.475883279 Hartree
120 RY*(7)C5 136 0.000214724 - 2.888682462 Hartree
121 RY*(8)C5 137 0.000130313 - 2.378444822 Hartree
122 RY*(9)C5 138 0.000057439 - 1.409823545 Hartree
123 RY*(10)C5 139 0.000051837 - 2.031921505 Hartree
124 RY*(11)C5 140 0.000033039 - 2.906994361 Hartree
125 RY*(12)C5 141 0.000025663 - 3.064080295 Hartree
126 RY*(13)C5 142 0.000000013 - 0.277162182 Hartree
127 RY*(14)C5 143 0.000005079 - 2.970474223 Hartree
128 RY*(15)C5 144 0.000000124 - 2.358354210 Hartree
129 RY*(16)C5 145 0.000000136 - 2.519537191 Hartree
130 RY*(17)C5 146 0.000000008 - 2.837912664 Hartree
131 RY*(18)C5 147 0.000003297 - 1.115204434 Hartree
132 RY*(19)C5 148 0.000000426 - 19.258120672 Hartree
133 RY*(20)C5 149 0.000004551 - 2.970045811 Hartree
134 RY*(21)C5 150 0.000002888 - 2.027367901 Hartree
135 RY*(22)C5 151 0.000005996 - 2.133700550 Hartree
136 RY*(1)C6 152 0.004846797 - 1.386349355 Hartree
137 RY*(2)C6 153 0.001689711 - 1.174807420 Hartree
138 RY*(3)C6 154 0.001192795 - 1.418488776 Hartree
139 RY*(4)C6 155 0.000930190 - 0.549192343 Hartree
140 RY*(5)C6 156 0.000384297 - 1.568309935 Hartree
141 RY*(6)C6 157 0.000316577 - 1.246289809 Hartree
142 RY*(7)C6 158 0.000259916 - 2.191447603 Hartree
143 RY*(8)C6 159 0.000201883 - 1.575244925 Hartree
144 RY*(9)C6 160 0.000164002 - 1.274026190 Hartree
145 RY*(10)C6 161 0.000085833 - 2.918707616 Hartree
146 RY*(11)C6 162 0.000044729 - 3.048990613 Hartree
147 RY*(12)C6 163 0.000028153 - 2.143410793 Hartree
148 RY*(13)C6 164 0.000027055 - 2.766530588 Hartree
149 RY*(14)C6 165 0.000006123 - 2.867422187 Hartree
150 RY*(15)C6 166 0.000001381 - 1.601098119 Hartree
151 RY*(16)C6 167 0.000000167 - 2.956523674 Hartree
152 RY*(17)C6 168 0.000000329 - 0.787583257 Hartree
153 RY*(18)C6 169 0.000000024 - 2.845214777 Hartree
154 RY*(19)C6 170 0.000001832 - 1.919821247 Hartree
155 RY*(20)C6 171 0.000001573 - 3.269799445 Hartree
156 RY*(21)C6 172 0.000001902 - 20.274314401 Hartree
157 RY*(22)C6 173 0.000003129 - 2.761692802 Hartree
158 RY*(1)H7 174 0.001020012 - 1.176117456 Hartree
159 RY*(2)H7 175 0.000243473 - 1.950150316 Hartree
160 RY*(3)H7 176 0.000164373 - 2.101721407 Hartree
161 RY*(4)H7 177 0.000040611 - 2.551230990 Hartree
162 RY*(5)H7 178 0.000049043 - 2.639274530 Hartree
163 RY*(1)H8 179 0.000570005 - 0.934400793 Hartree
164 RY*(2)H8 180 0.000148043 - 2.273257841 Hartree
165 RY*(3)H8 181 0.000152128 - 1.894509243 Hartree
166 RY*(4)H8 182 0.000051385 - 2.518372014 Hartree
167 RY*(5)H8 183 0.000035101 - 2.739101920 Hartree
168 RY*(1)H9 184 0.000570005 - 0.934400793 Hartree
169 RY*(2)H9 185 0.000148043 - 2.273257841 Hartree
170 RY*(3)H9 186 0.000152128 - 1.894509243 Hartree
171 RY*(4)H9 187 0.000051385 - 2.518372014 Hartree
172 RY*(5)H9 188 0.000035101 - 2.739101920 Hartree
173 RY*(1)H10 189 0.001020012 - 1.176117456 Hartree
174 RY*(2)H10 190 0.000243473 - 1.950150316 Hartree
175 RY*(3)H10 191 0.000164373 - 2.101721407 Hartree
176 RY*(4)H10 192 0.000040611 - 2.551230990 Hartree
177 RY*(5)H10 193 0.000049043 - 2.639274530 Hartree
178 RY*(1)N11 194 0.002891895 - 0.540191568 Hartree
179 RY*(2)N11 195 0.002422635 - 0.865696788 Hartree
180 RY*(3)N11 196 0.000334740 - 1.512958237 Hartree
181 RY*(4)N11 197 0.000241342 - 1.444509703 Hartree
182 RY*(5)N11 198 0.000188209 - 1.190953220 Hartree
183 RY*(6)N11 199 0.000088941 - 1.524232158 Hartree
184 RY*(7)N11 200 0.000074702 - 2.700282407 Hartree
185 RY*(8)N11 201 0.000043205 - 1.259773940 Hartree
186 RY*(9)N11 202 0.000008456 - 1.014042339 Hartree
187 RY*(10)N11 203 0.000002716 - 0.635187678 Hartree
188 RY*(11)N11 204 0.000006191 - 0.850229260 Hartree
189 RY*(12)N11 205 0.000001638 - 4.528187789 Hartree
190 RY*(13)N11 206 0.000004779 - 1.281895829 Hartree
191 RY*(14)N11 207 0.000000355 - 4.771065764 Hartree
192 RY*(15)N11 208 0.000000396 - 3.784990768 Hartree
193 RY*(16)N11 209 0.000000260 - 4.865530501 Hartree
194 RY*(17)N11 210 0.000005911 - 1.225420817 Hartree
195 RY*(18)N11 211 0.000002507 - 4.771976800 Hartree
196 RY*(19)N11 212 0.000000136 - 35.168889037 Hartree
197 RY*(20)N11 213 0.000000416 - 4.843285676 Hartree
198 RY*(21)N11 214 0.000005525 - 2.448290653 Hartree
199 RY*(22)N11 215 0.000000766 - 4.949698420 Hartree
200 RY*(1)H12 216 0.000835296 - 1.171898057 Hartree
201 RY*(2)H12 217 0.000516159 - 1.876065797 Hartree
202 RY*(3)H12 218 0.000213881 - 2.036334869 Hartree
203 RY*(4)H12 219 0.000107365 - 2.185999307 Hartree
204 RY*(5)H12 220 0.000018614 - 2.602208584 Hartree
205 RY*(1)H13 221 0.000835296 - 1.171898057 Hartree
206 RY*(2)H13 222 0.000516159 - 1.876065797 Hartree
207 RY*(3)H13 223 0.000213881 - 2.036334869 Hartree
208 RY*(4)H13 224 0.000107365 - 2.185999308 Hartree
209 RY*(5)H13 225 0.000018614 - 2.602208584 Hartree
210 BD*(1)C1-C2 0.023567771 - 0.550007318 Hartree
211 BD*(1)C1-C6 0.023576225 - 0.550003989 Hartree
212 BD*(2)C1-C6 0.403541485 β 0.016722850 Hartree
213 BD*(1)C1-N11 0.020384338 β 0.429503959 Hartree
214 BD*(1)C2-C3 0.024589705 β 0.569768149 Hartree
215 BD*(2)C2-C3 0.309484506 β 0.024782748 Hartree
216 BD*(1)C2-H10 0.013589222 β 0.416866728 Hartree
217 BD*(1)C3-N4 0.015363048 β 0.541467989 Hartree
218 BD*(1)C3-H9 0.024383315 β 0.421672889 Hartree
219 BD*(1)N4-C5 0.015363069 β 0.541467912 Hartree
220 BD*(2)N4-C5 0.408671648 β 0.010093978 Hartree
221 BD*(1)C5-C6 0.024590064 β 0.569767601 Hartree
222 BD*(1)C5-H8 0.024383348 β 0.421672982 Hartree
223 BD*(1)C6-H7 0.013590555 β 0.416869588 Hartree
224 BD*(1)N11-H12 0.007937294 β 0.401041400 Hartree
225 BD*(1)N11-H13 0.007937294 β 0.401041400 Hartree

Quote

LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY