WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₂H₁₈
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-468.080519405 Hartree
Dipole Moment	0.1504 Debye
Server	default (2770088)
CPU time	134.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.3344055	0.07786738584
b	0.5003241	0.01668901557
c	0.4283058	0.01428674366

Molecular Orbitals

Display Range		- / 216
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18076 Hartree
2	-	2	-10.18076 Hartree
3	-	2	-10.18052 Hartree
4	-	2	-10.18051 Hartree
5	-	2	-10.17851 Hartree
6	-	2	-10.17851 Hartree
7	-	2	-10.17716 Hartree
8	-	2	-10.17716 Hartree
9	-	2	-10.17439 Hartree
10	-	2	-10.17372 Hartree
11	-	2	-10.17125 Hartree
12	-	2	-10.17124 Hartree
13	-	2	-0.84839 Hartree
14	-	2	-0.81548 Hartree
15	-	2	-0.77015 Hartree
16	-	2	-0.73658 Hartree
17	-	2	-0.72439 Hartree
18	-	2	-0.70209 Hartree
19	-	2	-0.62776 Hartree
20	-	2	-0.61205 Hartree
21	-	2	-0.58452 Hartree
22	-	2	-0.57234 Hartree
23	-	2	-0.52608 Hartree
24	-	2	-0.49547 Hartree
25	-	2	-0.48772 Hartree
26	-	2	-0.45019 Hartree
27	-	2	-0.44313 Hartree
28	-	2	-0.42734 Hartree
29	-	2	-0.42041 Hartree
30	-	2	-0.41775 Hartree
31	-	2	-0.41343 Hartree
32	-	2	-0.39123 Hartree
33	-	2	-0.38531 Hartree
34	-	2	-0.36940 Hartree
35	-	2	-0.36805 Hartree
36	-	2	-0.36114 Hartree
37	-	2	-0.35230 Hartree
38	-	2	-0.32784 Hartree
39	-	2	-0.32263 Hartree
40	-	2	-0.30973 Hartree
41	-	2	-0.30649 Hartree
42	-	2	-0.30152 Hartree
43	-	2	-0.28512 Hartree
44	-	2	-0.28464 Hartree
45	-	2	-0.18824 Hartree
46	-	0	-0.01936 Hartree
47	-	0	0.08154 Hartree
48	-	0	0.09038 Hartree
49	-	0	0.11248 Hartree
50	-	0	0.11249 Hartree
51	-	0	0.11750 Hartree
52	-	0	0.13071 Hartree
53	-	0	0.13162 Hartree
54	-	0	0.14656 Hartree
55	-	0	0.15625 Hartree
56	-	0	0.15671 Hartree
57	-	0	0.16643 Hartree
58	-	0	0.16787 Hartree
59	-	0	0.17509 Hartree
60	-	0	0.18012 Hartree
61	-	0	0.18892 Hartree
62	-	0	0.19279 Hartree
63	-	0	0.20274 Hartree
64	-	0	0.21291 Hartree
65	-	0	0.22694 Hartree
66	-	0	0.23386 Hartree
67	-	0	0.24188 Hartree
68	-	0	0.25233 Hartree
69	-	0	0.25900 Hartree
70	-	0	0.26017 Hartree
71	-	0	0.26714 Hartree
72	-	0	0.28727 Hartree
73	-	0	0.30885 Hartree
74	-	0	0.33044 Hartree
75	-	0	0.34349 Hartree
76	-	0	0.39892 Hartree
77	-	0	0.44834 Hartree
78	-	0	0.49155 Hartree
79	-	0	0.52075 Hartree
80	-	0	0.52740 Hartree
81	-	0	0.53709 Hartree
82	-	0	0.54953 Hartree
83	-	0	0.55133 Hartree
84	-	0	0.56214 Hartree
85	-	0	0.56719 Hartree
86	-	0	0.58295 Hartree
87	-	0	0.58388 Hartree
88	-	0	0.59881 Hartree
89	-	0	0.60232 Hartree
90	-	0	0.61108 Hartree
91	-	0	0.61404 Hartree
92	-	0	0.65570 Hartree
93	-	0	0.66642 Hartree
94	-	0	0.66807 Hartree
95	-	0	0.66923 Hartree
96	-	0	0.67814 Hartree
97	-	0	0.70487 Hartree
98	-	0	0.72258 Hartree
99	-	0	0.72649 Hartree
100	-	0	0.73629 Hartree
101	-	0	0.76225 Hartree
102	-	0	0.78524 Hartree
103	-	0	0.78940 Hartree
104	-	0	0.80345 Hartree
105	-	0	0.80909 Hartree
106	-	0	0.83719 Hartree
107	-	0	0.83869 Hartree
108	-	0	0.83988 Hartree
109	-	0	0.84738 Hartree
110	-	0	0.85290 Hartree
111	-	0	0.85857 Hartree
112	-	0	0.86962 Hartree
113	-	0	0.87816 Hartree
114	-	0	0.88881 Hartree
115	-	0	0.90675 Hartree
116	-	0	0.91224 Hartree
117	-	0	0.92657 Hartree
118	-	0	0.93608 Hartree
119	-	0	0.93667 Hartree
120	-	0	0.94482 Hartree
121	-	0	0.94776 Hartree
122	-	0	0.94996 Hartree
123	-	0	0.95477 Hartree
124	-	0	0.98427 Hartree
125	-	0	0.99035 Hartree
126	-	0	0.99932 Hartree
127	-	0	1.01512 Hartree
128	-	0	1.03162 Hartree
129	-	0	1.07655 Hartree
130	-	0	1.09524 Hartree
131	-	0	1.16385 Hartree
132	-	0	1.18058 Hartree
133	-	0	1.22213 Hartree
134	-	0	1.26000 Hartree
135	-	0	1.26026 Hartree
136	-	0	1.29493 Hartree
137	-	0	1.33276 Hartree
138	-	0	1.38789 Hartree
139	-	0	1.42345 Hartree
140	-	0	1.44757 Hartree
141	-	0	1.48419 Hartree
142	-	0	1.49977 Hartree
143	-	0	1.53031 Hartree
144	-	0	1.54815 Hartree
145	-	0	1.62442 Hartree
146	-	0	1.63306 Hartree
147	-	0	1.63946 Hartree
148	-	0	1.65558 Hartree
149	-	0	1.67127 Hartree
150	-	0	1.68980 Hartree
151	-	0	1.78774 Hartree
152	-	0	1.78868 Hartree
153	-	0	1.81708 Hartree
154	-	0	1.83043 Hartree
155	-	0	1.83355 Hartree
156	-	0	1.86247 Hartree
157	-	0	1.87953 Hartree
158	-	0	1.89108 Hartree
159	-	0	1.89178 Hartree
160	-	0	1.92746 Hartree
161	-	0	1.93510 Hartree
162	-	0	1.93908 Hartree
163	-	0	1.95299 Hartree
164	-	0	1.96757 Hartree
165	-	0	1.97885 Hartree
166	-	0	1.99165 Hartree
167	-	0	1.99362 Hartree
168	-	0	2.00385 Hartree
169	-	0	2.04872 Hartree
170	-	0	2.05746 Hartree
171	-	0	2.07075 Hartree
172	-	0	2.13804 Hartree
173	-	0	2.15327 Hartree
174	-	0	2.18446 Hartree
175	-	0	2.19080 Hartree
176	-	0	2.23178 Hartree
177	-	0	2.24282 Hartree
178	-	0	2.26807 Hartree
179	-	0	2.33159 Hartree
180	-	0	2.34272 Hartree
181	-	0	2.35183 Hartree
182	-	0	2.35791 Hartree
183	-	0	2.36851 Hartree
184	-	0	2.38178 Hartree
185	-	0	2.39129 Hartree
186	-	0	2.40414 Hartree
187	-	0	2.40913 Hartree
188	-	0	2.45552 Hartree
189	-	0	2.49884 Hartree
190	-	0	2.50945 Hartree
191	-	0	2.51614 Hartree
192	-	0	2.58026 Hartree
193	-	0	2.58647 Hartree
194	-	0	2.59769 Hartree
195	-	0	2.63372 Hartree
196	-	0	2.65150 Hartree
197	-	0	2.73346 Hartree
198	-	0	2.74334 Hartree
199	-	0	2.76344 Hartree
200	-	0	2.81468 Hartree
201	-	0	2.89006 Hartree
202	-	0	2.93037 Hartree
203	-	0	3.16599 Hartree
204	-	0	3.30612 Hartree
205	-	0	4.12767 Hartree
206	-	0	4.16005 Hartree
207	-	0	4.19809 Hartree
208	-	0	4.20978 Hartree
209	-	0	4.22177 Hartree
210	-	0	4.30422 Hartree
211	-	0	4.36897 Hartree
212	-	0	4.47212 Hartree
213	-	0	4.47866 Hartree
214	-	0	4.52510 Hartree
215	-	0	4.55962 Hartree
216	-	0	4.74467 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.45944
2	C	-0.45541
3	C	-0.46811
4	C	-0.07138
5	C	-0.16687
6	C	-0.48740
7	H	0.24235
8	H	0.23915
9	H	0.21526
10	C	-0.07138
11	C	-0.16687
12	C	-0.48740
13	C	-0.45944
14	C	-0.45541
15	C	-0.46811
16	H	0.24103
17	H	0.23768
18	H	0.22882
19	H	0.23870
20	H	0.23610
21	H	0.22953
22	H	0.23915
23	H	0.24235
24	H	0.21526
25	H	0.24103
26	H	0.23768
27	H	0.23870
28	H	0.22882
29	H	0.22953
30	H	0.23610

Natural Atomic Orbitals

Display Range		- / 216
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999305894	-10.040685072 Hartree
2	C1 Val(2S)	1.035496543	-0.229252194 Hartree
3	C1 Ryd(3S)	0.000650463	1.427816855 Hartree
4	C1 Ryd(4S)	0.000021321	4.289649366 Hartree
5	C1 Val(2p)	1.033192821	-0.058551686 Hartree
6	C1 Ryd(3p)	0.001933524	0.620692625 Hartree
7	C1 Val(2p)	1.182800074	-0.070615475 Hartree
8	C1 Ryd(3p)	0.001917793	0.724803596 Hartree
9	C1 Val(2p)	1.196354810	-0.072548111 Hartree
10	C1 Ryd(3p)	0.004189506	0.851328264 Hartree
11	C1 Ryd(3d)	0.000539278	2.105410940 Hartree
12	C1 Ryd(3d)	0.000483354	2.092669149 Hartree
13	C1 Ryd(3d)	0.000307735	1.984832038 Hartree
14	C1 Ryd(3d)	0.000989734	2.167812479 Hartree
15	C1 Ryd(3d)	0.001260958	2.206013377 Hartree
16	C2 Cor(1S)	1.999317243	-10.042285052 Hartree
17	C2 Val(2S)	1.034200538	-0.229087723 Hartree
18	C2 Ryd(3S)	0.000761014	1.453789584 Hartree
19	C2 Ryd(4S)	0.000020136	4.295154409 Hartree
20	C2 Val(2p)	1.157104472	-0.071032294 Hartree
21	C2 Ryd(3p)	0.003719406	0.807338059 Hartree
22	C2 Val(2p)	1.194158518	-0.072796773 Hartree
23	C2 Ryd(3p)	0.002321079	0.758122244 Hartree
24	C2 Val(2p)	1.058107248	-0.059637774 Hartree
25	C2 Ryd(3p)	0.002106039	0.646972844 Hartree
26	C2 Ryd(3d)	0.000442741	2.077803965 Hartree
27	C2 Ryd(3d)	0.000751259	2.098233755 Hartree
28	C2 Ryd(3d)	0.000422749	1.991075566 Hartree
29	C2 Ryd(3d)	0.001125408	2.154935447 Hartree
30	C2 Ryd(3d)	0.000849531	2.252891183 Hartree
31	C3 Cor(1S)	1.999290084	-10.043429296 Hartree
32	C3 Val(2S)	1.028145286	-0.222909714 Hartree
33	C3 Ryd(3S)	0.000779195	1.538841386 Hartree
34	C3 Ryd(4S)	0.000018929	4.299279882 Hartree
35	C3 Val(2p)	1.124753594	-0.062393910 Hartree
36	C3 Ryd(3p)	0.002101562	0.647587845 Hartree
37	C3 Val(2p)	1.232465451	-0.079191187 Hartree
38	C3 Ryd(3p)	0.001906031	0.848762174 Hartree
39	C3 Val(2p)	1.072592926	-0.063794711 Hartree
40	C3 Ryd(3p)	0.002406878	0.834614294 Hartree
41	C3 Ryd(3d)	0.000940084	2.105322457 Hartree
42	C3 Ryd(3d)	0.000748524	2.220123751 Hartree
43	C3 Ryd(3d)	0.000508773	1.973056407 Hartree
44	C3 Ryd(3d)	0.000667860	2.154404366 Hartree
45	C3 Ryd(3d)	0.000781248	2.323654390 Hartree
46	C4 Cor(1S)	1.998841525	-10.006387669 Hartree
47	C4 Val(2S)	0.847291552	-0.075368427 Hartree
48	C4 Ryd(3S)	0.000811772	1.147607096 Hartree
49	C4 Ryd(4S)	0.000087127	4.126866206 Hartree
50	C4 Val(2p)	1.093122229	-0.030650834 Hartree
51	C4 Ryd(3p)	0.005222697	1.165627589 Hartree
52	C4 Val(2p)	1.018708415	-0.075165791 Hartree
53	C4 Ryd(3p)	0.002579301	0.740184778 Hartree
54	C4 Val(2p)	1.098043647	-0.016081782 Hartree
55	C4 Ryd(3p)	0.003628037	1.088723342 Hartree
56	C4 Ryd(3d)	0.000687612	1.981722041 Hartree
57	C4 Ryd(3d)	0.000672142	2.550177297 Hartree
58	C4 Ryd(3d)	0.000621033	2.000579733 Hartree
59	C4 Ryd(3d)	0.000394091	2.327334066 Hartree
60	C4 Ryd(3d)	0.000673171	2.583763966 Hartree
61	C5 Cor(1S)	1.999052089	-10.024625728 Hartree
62	C5 Val(2S)	0.946117718	-0.147872635 Hartree
63	C5 Ryd(3S)	0.000900701	1.089173749 Hartree
64	C5 Ryd(4S)	0.000063308	4.180119230 Hartree
65	C5 Val(2p)	1.162350530	-0.019242502 Hartree
66	C5 Ryd(3p)	0.003187658	0.949631086 Hartree
67	C5 Val(2p)	1.000137579	-0.086196833 Hartree
68	C5 Ryd(3p)	0.001903582	0.653631135 Hartree
69	C5 Val(2p)	1.047291329	-0.017168327 Hartree
70	C5 Ryd(3p)	0.002992129	0.948442047 Hartree
71	C5 Ryd(3d)	0.000487596	1.915874791 Hartree
72	C5 Ryd(3d)	0.000817865	2.403860537 Hartree
73	C5 Ryd(3d)	0.000409955	1.958636908 Hartree
74	C5 Ryd(3d)	0.000585656	2.302992894 Hartree
75	C5 Ryd(3d)	0.000576255	2.380348978 Hartree
76	C6 Cor(1S)	1.999288797	-10.043879437 Hartree
77	C6 Val(2S)	1.037885346	-0.227987288 Hartree
78	C6 Ryd(3S)	0.000754115	1.454199929 Hartree
79	C6 Ryd(4S)	0.000020757	4.312830095 Hartree
80	C6 Val(2p)	1.141728807	-0.070979556 Hartree
81	C6 Ryd(3p)	0.003264257	0.713436698 Hartree
82	C6 Val(2p)	1.218976253	-0.076189635 Hartree
83	C6 Ryd(3p)	0.002033685	0.811578851 Hartree
84	C6 Val(2p)	1.077747378	-0.060999201 Hartree
85	C6 Ryd(3p)	0.001977710	0.625806769 Hartree
86	C6 Ryd(3d)	0.000839466	2.143516596 Hartree
87	C6 Ryd(3d)	0.000496788	2.120353825 Hartree
88	C6 Ryd(3d)	0.000703552	1.985215100 Hartree
89	C6 Ryd(3d)	0.000739728	2.093075363 Hartree
90	C6 Ryd(3d)	0.000946154	2.305125467 Hartree
91	H7 Val(1S)	0.756334816	0.084694084 Hartree
92	H7 Ryd(2S)	0.001311674	0.669521758 Hartree
93	H8 Val(1S)	0.759086759	0.080100992 Hartree
94	H8 Ryd(2S)	0.001765165	0.681799333 Hartree
95	H9 Val(1S)	0.783464858	0.092906422 Hartree
96	H9 Ryd(2S)	0.001275648	0.682076058 Hartree
97	C10 Cor(1S)	1.998841525	-10.006387669 Hartree
98	C10 Val(2S)	0.847291552	-0.075368427 Hartree
99	C10 Ryd(3S)	0.000811772	1.147607096 Hartree
100	C10 Ryd(4S)	0.000087127	4.126866206 Hartree
101	C10 Val(2p)	1.093122229	-0.030650834 Hartree
102	C10 Ryd(3p)	0.005222697	1.165627589 Hartree
103	C10 Val(2p)	1.018708415	-0.075165791 Hartree
104	C10 Ryd(3p)	0.002579301	0.740184778 Hartree
105	C10 Val(2p)	1.098043647	-0.016081782 Hartree
106	C10 Ryd(3p)	0.003628037	1.088723342 Hartree
107	C10 Ryd(3d)	0.000687612	1.981722041 Hartree
108	C10 Ryd(3d)	0.000672142	2.550177297 Hartree
109	C10 Ryd(3d)	0.000621033	2.000579733 Hartree
110	C10 Ryd(3d)	0.000394091	2.327334066 Hartree
111	C10 Ryd(3d)	0.000673171	2.583763966 Hartree
112	C11 Cor(1S)	1.999052089	-10.024625728 Hartree
113	C11 Val(2S)	0.946117718	-0.147872635 Hartree
114	C11 Ryd(3S)	0.000900701	1.089173749 Hartree
115	C11 Ryd(4S)	0.000063308	4.180119230 Hartree
116	C11 Val(2p)	1.162350530	-0.019242502 Hartree
117	C11 Ryd(3p)	0.003187658	0.949631086 Hartree
118	C11 Val(2p)	1.000137579	-0.086196833 Hartree
119	C11 Ryd(3p)	0.001903582	0.653631135 Hartree
120	C11 Val(2p)	1.047291329	-0.017168327 Hartree
121	C11 Ryd(3p)	0.002992129	0.948442047 Hartree
122	C11 Ryd(3d)	0.000487596	1.915874791 Hartree
123	C11 Ryd(3d)	0.000817865	2.403860537 Hartree
124	C11 Ryd(3d)	0.000409955	1.958636908 Hartree
125	C11 Ryd(3d)	0.000585656	2.302992894 Hartree
126	C11 Ryd(3d)	0.000576255	2.380348978 Hartree
127	C12 Cor(1S)	1.999288797	-10.043879437 Hartree
128	C12 Val(2S)	1.037885346	-0.227987288 Hartree
129	C12 Ryd(3S)	0.000754115	1.454199929 Hartree
130	C12 Ryd(4S)	0.000020757	4.312830095 Hartree
131	C12 Val(2p)	1.141728807	-0.070979556 Hartree
132	C12 Ryd(3p)	0.003264257	0.713436698 Hartree
133	C12 Val(2p)	1.218976253	-0.076189635 Hartree
134	C12 Ryd(3p)	0.002033685	0.811578851 Hartree
135	C12 Val(2p)	1.077747378	-0.060999201 Hartree
136	C12 Ryd(3p)	0.001977710	0.625806769 Hartree
137	C12 Ryd(3d)	0.000839466	2.143516596 Hartree
138	C12 Ryd(3d)	0.000496788	2.120353825 Hartree
139	C12 Ryd(3d)	0.000703552	1.985215100 Hartree
140	C12 Ryd(3d)	0.000739728	2.093075363 Hartree
141	C12 Ryd(3d)	0.000946154	2.305125467 Hartree
142	C13 Cor(1S)	1.999305894	-10.040685072 Hartree
143	C13 Val(2S)	1.035496543	-0.229252194 Hartree
144	C13 Ryd(3S)	0.000650463	1.427816855 Hartree
145	C13 Ryd(4S)	0.000021321	4.289649366 Hartree
146	C13 Val(2p)	1.033192821	-0.058551686 Hartree
147	C13 Ryd(3p)	0.001933524	0.620692625 Hartree
148	C13 Val(2p)	1.182800074	-0.070615475 Hartree
149	C13 Ryd(3p)	0.001917793	0.724803596 Hartree
150	C13 Val(2p)	1.196354810	-0.072548111 Hartree
151	C13 Ryd(3p)	0.004189506	0.851328264 Hartree
152	C13 Ryd(3d)	0.000539278	2.105410940 Hartree
153	C13 Ryd(3d)	0.000483354	2.092669149 Hartree
154	C13 Ryd(3d)	0.000307735	1.984832038 Hartree
155	C13 Ryd(3d)	0.000989734	2.167812479 Hartree
156	C13 Ryd(3d)	0.001260958	2.206013377 Hartree
157	C14 Cor(1S)	1.999317243	-10.042285052 Hartree
158	C14 Val(2S)	1.034200538	-0.229087723 Hartree
159	C14 Ryd(3S)	0.000761014	1.453789584 Hartree
160	C14 Ryd(4S)	0.000020136	4.295154409 Hartree
161	C14 Val(2p)	1.157104472	-0.071032294 Hartree
162	C14 Ryd(3p)	0.003719406	0.807338059 Hartree
163	C14 Val(2p)	1.194158518	-0.072796773 Hartree
164	C14 Ryd(3p)	0.002321079	0.758122244 Hartree
165	C14 Val(2p)	1.058107248	-0.059637774 Hartree
166	C14 Ryd(3p)	0.002106039	0.646972844 Hartree
167	C14 Ryd(3d)	0.000442741	2.077803965 Hartree
168	C14 Ryd(3d)	0.000751259	2.098233755 Hartree
169	C14 Ryd(3d)	0.000422749	1.991075566 Hartree
170	C14 Ryd(3d)	0.001125408	2.154935447 Hartree
171	C14 Ryd(3d)	0.000849531	2.252891183 Hartree
172	C15 Cor(1S)	1.999290084	-10.043429296 Hartree
173	C15 Val(2S)	1.028145286	-0.222909714 Hartree
174	C15 Ryd(3S)	0.000779195	1.538841386 Hartree
175	C15 Ryd(4S)	0.000018929	4.299279882 Hartree
176	C15 Val(2p)	1.124753594	-0.062393910 Hartree
177	C15 Ryd(3p)	0.002101562	0.647587845 Hartree
178	C15 Val(2p)	1.232465451	-0.079191187 Hartree
179	C15 Ryd(3p)	0.001906031	0.848762174 Hartree
180	C15 Val(2p)	1.072592926	-0.063794711 Hartree
181	C15 Ryd(3p)	0.002406878	0.834614294 Hartree
182	C15 Ryd(3d)	0.000940084	2.105322457 Hartree
183	C15 Ryd(3d)	0.000748524	2.220123751 Hartree
184	C15 Ryd(3d)	0.000508773	1.973056407 Hartree
185	C15 Ryd(3d)	0.000667860	2.154404366 Hartree
186	C15 Ryd(3d)	0.000781248	2.323654390 Hartree
187	H16 Val(1S)	0.757728109	0.085313730 Hartree
188	H16 Ryd(2S)	0.001246111	0.740122941 Hartree
189	H17 Val(1S)	0.760721825	0.078911120 Hartree
190	H17 Ryd(2S)	0.001598023	0.706744786 Hartree
191	H18 Val(1S)	0.769566329	0.081673480 Hartree
192	H18 Ryd(2S)	0.001615475	0.684938744 Hartree
193	H19 Val(1S)	0.760111456	0.087688463 Hartree
194	H19 Ryd(2S)	0.001185771	0.662760332 Hartree
195	H20 Val(1S)	0.762668115	0.088067026 Hartree
196	H20 Ryd(2S)	0.001230295	0.663157627 Hartree
197	H21 Val(1S)	0.768840922	0.082577948 Hartree
198	H21 Ryd(2S)	0.001629941	0.680670924 Hartree
199	H22 Val(1S)	0.759086759	0.080100992 Hartree
200	H22 Ryd(2S)	0.001765165	0.681799333 Hartree
201	H23 Val(1S)	0.756334816	0.084694084 Hartree
202	H23 Ryd(2S)	0.001311674	0.669521758 Hartree
203	H24 Val(1S)	0.783464858	0.092906422 Hartree
204	H24 Ryd(2S)	0.001275648	0.682076058 Hartree
205	H25 Val(1S)	0.757728109	0.085313730 Hartree
206	H25 Ryd(2S)	0.001246111	0.740122941 Hartree
207	H26 Val(1S)	0.760721825	0.078911120 Hartree
208	H26 Ryd(2S)	0.001598023	0.706744786 Hartree
209	H27 Val(1S)	0.760111456	0.087688463 Hartree
210	H27 Ryd(2S)	0.001185771	0.662760332 Hartree
211	H28 Val(1S)	0.769566329	0.081673480 Hartree
212	H28 Ryd(2S)	0.001615475	0.684938744 Hartree
213	H29 Val(1S)	0.768840922	0.082577948 Hartree
214	H29 Ryd(2S)	0.001629941	0.680670924 Hartree
215	H30 Val(1S)	0.762668115	0.088067026 Hartree
216	H30 Ryd(2S)	0.001230295	0.663157627 Hartree

Natural Hybrid Orbitals

Display Range		- / 216
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.79%)p2.73(73.16%)d0.00(0.04%)	1.000635637	-0.086429521 Hartree
2	BD(1)C2(C1) 2s(26.84%)p2.72(73.12%)d0.00(0.04%)	1.001494915	-0.088101898 Hartree
3	BD(1)C1(C6) 1s(26.75%)p2.74(73.20%)d0.00(0.04%)	0.992353899	-0.084476077 Hartree
4	BD(1)C6(C1) 6s(27.50%)p2.63(72.46%)d0.00(0.04%)	1.005647184	-0.090263603 Hartree
5	BD(1)C1(H29) 1s(23.13%)p3.32(76.80%)d0.00(0.07%)	1.227556815	-0.122805395 Hartree
6	BD(1)H29(C1) 29s(100.00%)	0.768833804	0.084300057 Hartree
7	BD(1)C1(H30) 1s(23.28%)p3.29(76.66%)d0.00(0.06%)	1.232485888	-0.120822506 Hartree
8	BD(1)H30(C1) 30s(100.00%)	0.762665270	0.089159824 Hartree
9	BD(1)C2(C3) 2s(27.00%)p2.70(72.95%)d0.00(0.05%)	0.986528842	-0.082904836 Hartree
10	BD(1)C3(C2) 3s(27.56%)p2.63(72.40%)d0.00(0.04%)	1.009616038	-0.090081602 Hartree
11	BD(1)C2(H27) 2s(23.25%)p3.30(76.68%)d0.00(0.07%)	1.233597775	-0.121935076 Hartree
12	BD(1)H27(C2) 27s(100.00%)	0.760109144	0.088674608 Hartree
13	BD(1)C2(H28) 2s(22.87%)p3.37(77.06%)d0.00(0.07%)	1.227156440	-0.122986597 Hartree
14	BD(1)H28(C2) 28s(100.00%)	0.769559299	0.083385367 Hartree
15	BD(1)C3(C4) 3s(27.73%)p2.60(72.22%)d0.00(0.05%)	0.992173534	-0.075390907 Hartree
16	BD(1)C4(C3) 4s(28.38%)p2.52(71.59%)d0.00(0.03%)	1.008243778	-0.073371564 Hartree
17	BD(1)C3(H25) 3s(22.55%)p3.43(77.38%)d0.00(0.07%)	1.231218037	-0.122725700 Hartree
18	BD(1)H25(C3) 25s(100.00%)	0.757725241	0.086421178 Hartree
19	BD(1)C3(H26) 3s(22.15%)p3.51(77.78%)d0.00(0.07%)	1.228537020	-0.125200598 Hartree
20	BD(1)H26(C3) 26s(100.00%)	0.760714378	0.080701366 Hartree
21	BD(1)C4(C5) 4s(35.38%)p1.83(64.59%)d0.00(0.03%)	1.032376756	-0.027908020 Hartree
22	BD(1)C5(C4) 5s(39.12%)p1.56(60.84%)d0.00(0.04%)	0.965164459	0.009759110 Hartree
23	BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.018642971	-0.075512930 Hartree
24	BD(2)C5(C4) 5s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.999204198	-0.086087550 Hartree
25	BD(1)C4(C10) 4s(36.20%)p1.76(63.75%)d0.00(0.04%)	0.999480349	-0.013496011 Hartree
26	BD(1)C10(C4) 10s(36.20%)p1.76(63.75%)d0.00(0.04%)	0.999480349	-0.013496011 Hartree
27	BD(1)C5(C6) 5s(32.58%)p2.07(67.38%)d0.00(0.04%)	0.983846930	-0.066007546 Hartree
28	BD(1)C6(C5) 6s(27.31%)p2.66(72.64%)d0.00(0.05%)	1.013347129	-0.080751802 Hartree
29	BD(1)C5(H9) 5s(28.28%)p2.53(71.66%)d0.00(0.06%)	1.210843797	-0.112392337 Hartree
30	BD(1)H9(C5) 9s(100.00%)	0.783460038	0.094241845 Hartree
31	BD(1)C6(H7) 6s(22.61%)p3.42(77.32%)d0.00(0.06%)	1.232639505	-0.122747259 Hartree
32	BD(1)H7(C6) 7s(100.00%)	0.756331037	0.085962292 Hartree
33	BD(1)C6(H8) 6s(22.56%)p3.43(77.37%)d0.00(0.07%)	1.229168637	-0.125502206 Hartree
34	BD(1)H8(C6) 8s(100.00%)	0.759075942	0.082249872 Hartree
35	BD(1)C10(C11) 10s(35.38%)p1.83(64.59%)d0.00(0.03%)	1.032376756	-0.027908020 Hartree
36	BD(1)C11(C10) 11s(39.12%)p1.56(60.84%)d0.00(0.04%)	0.965164459	0.009759110 Hartree
37	BD(2)C10(C11) 10s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.018642971	-0.075512930 Hartree
38	BD(2)C11(C10) 11s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.999204198	-0.086087550 Hartree
39	BD(1)C10(C15) 10s(28.38%)p2.52(71.59%)d0.00(0.03%)	1.008243778	-0.073371564 Hartree
40	BD(1)C15(C10) 15s(27.73%)p2.60(72.22%)d0.00(0.05%)	0.992173534	-0.075390907 Hartree
41	BD(1)C11(C12) 11s(32.58%)p2.07(67.38%)d0.00(0.04%)	0.983846930	-0.066007546 Hartree
42	BD(1)C12(C11) 12s(27.31%)p2.66(72.64%)d0.00(0.05%)	1.013347129	-0.080751802 Hartree
43	BD(1)C11(H24) 11s(28.28%)p2.53(71.66%)d0.00(0.06%)	1.210843797	-0.112392337 Hartree
44	BD(1)H24(C11) 24s(100.00%)	0.783460038	0.094241845 Hartree
45	BD(1)C12(C13) 12s(27.50%)p2.63(72.46%)d0.00(0.04%)	1.005647184	-0.090263603 Hartree
46	BD(1)C13(C12) 13s(26.75%)p2.74(73.20%)d0.00(0.04%)	0.992353899	-0.084476077 Hartree
47	BD(1)C12(H22) 12s(22.56%)p3.43(77.37%)d0.00(0.07%)	1.229168637	-0.125502206 Hartree
48	BD(1)H22(C12) 22s(100.00%)	0.759075942	0.082249872 Hartree
49	BD(1)C12(H23) 12s(22.61%)p3.42(77.32%)d0.00(0.06%)	1.232639505	-0.122747259 Hartree
50	BD(1)H23(C12) 23s(100.00%)	0.756331037	0.085962292 Hartree
51	BD(1)C13(C14) 13s(26.79%)p2.73(73.16%)d0.00(0.04%)	1.000635637	-0.086429521 Hartree
52	BD(1)C14(C13) 14s(26.84%)p2.72(73.12%)d0.00(0.04%)	1.001494915	-0.088101898 Hartree
53	BD(1)C13(H20) 13s(23.28%)p3.29(76.66%)d0.00(0.06%)	1.232485888	-0.120822506 Hartree
54	BD(1)H20(C13) 20s(100.00%)	0.762665270	0.089159824 Hartree
55	BD(1)C13(H21) 13s(23.13%)p3.32(76.80%)d0.00(0.07%)	1.227556815	-0.122805395 Hartree
56	BD(1)H21(C13) 21s(100.00%)	0.768833804	0.084300057 Hartree
57	BD(1)C14(C15) 14s(27.00%)p2.70(72.95%)d0.00(0.05%)	0.986528842	-0.082904836 Hartree
58	BD(1)C15(C14) 15s(27.56%)p2.63(72.40%)d0.00(0.04%)	1.009616038	-0.090081602 Hartree
59	BD(1)C14(H18) 14s(22.87%)p3.37(77.06%)d0.00(0.07%)	1.227156440	-0.122986597 Hartree
60	BD(1)H18(C14) 18s(100.00%)	0.769559299	0.083385367 Hartree
61	BD(1)C14(H19) 14s(23.25%)p3.30(76.68%)d0.00(0.07%)	1.233597775	-0.121935076 Hartree
62	BD(1)H19(C14) 19s(100.00%)	0.760109144	0.088674608 Hartree
63	BD(1)C15(H16) 15s(22.55%)p3.43(77.38%)d0.00(0.07%)	1.231218037	-0.122725700 Hartree
64	BD(1)H16(C15) 16s(100.00%)	0.757725241	0.086421178 Hartree
65	BD(1)C15(H17) 15s(22.15%)p3.51(77.78%)d0.00(0.07%)	1.228537020	-0.125200598 Hartree
66	BD(1)H17(C15) 17s(100.00%)	0.760714378	0.080701366 Hartree
67	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999307282	-10.040536045 Hartree
68	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999318422	-10.042114692 Hartree
69	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999290215	-10.043262664 Hartree
70	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998843447	-10.006827152 Hartree
71	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999056351	-10.024910623 Hartree
72	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999289595	-10.043767655 Hartree
73	CR(1)C10 s(100.00%)p0.00(0.00%)	1.998843447	-10.006827152 Hartree
74	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999056351	-10.024910623 Hartree
75	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999289595	-10.043767655 Hartree
76	CR(1)C13 s(100.00%)p0.00(0.00%)	1.999307282	-10.040536045 Hartree
77	CR(1)C14 s(100.00%)p0.00(0.00%)	1.999318422	-10.042114692 Hartree
78	CR(1)C15 s(100.00%)p0.00(0.00%)	1.999290215	-10.043262664 Hartree
79	RY*(1)C1 s(2.98%)p29.78(88.70%)d2.79(8.32%)	0.003845063	1.146294811 Hartree
80	RY*(2)C1 s(2.69%)p27.03(72.61%)d9.19(24.70%)	0.001317062	1.019626987 Hartree
81	RY*(3)C1 s(0.18%)p99.99(94.17%)d31.59(5.65%)	0.001048733	0.705449694 Hartree
82	RY*(4)C1 s(64.48%)p0.19(12.18%)d0.36(23.34%)	0.000420128	1.527066166 Hartree
83	RY*(5)C1 s(2.56%)p0.67(1.72%)d37.32(95.71%)	0.000239853	1.872810543 Hartree
84	RY*(6)C1 s(1.50%)p2.45(3.68%)d63.12(94.81%)	0.000095914	2.216742469 Hartree
85	RY*(7)C1 s(24.05%)p0.56(13.43%)d2.60(62.52%)	0.000104536	2.055512648 Hartree
86	RY*(8)C1 s(0.67%)p0.63(0.42%)d99.99(98.91%)	0.000010688	2.020036471 Hartree
87	RY*(9)C1 s(10.20%)p1.09(11.08%)d7.72(78.72%)	0.000020070	1.932311023 Hartree
88	RY*(10)C1 s(90.73%)p0.02(2.17%)d0.08(7.09%)	0.000002242	3.958594885 Hartree
89	RY*(1)C2 s(2.45%)p36.62(89.76%)d3.18(7.79%)	0.003876642	1.136991421 Hartree
90	RY*(2)C2 s(3.13%)p22.87(71.57%)d8.09(25.30%)	0.001365226	1.040461338 Hartree
91	RY*(3)C2 s(0.41%)p99.99(94.45%)d12.56(5.14%)	0.001108222	0.704904685 Hartree
92	RY*(4)C2 s(73.55%)p0.15(11.02%)d0.21(15.43%)	0.000486667	1.507511018 Hartree
93	RY*(5)C2 s(0.41%)p7.41(3.02%)d99.99(96.57%)	0.000257271	1.885924903 Hartree
94	RY*(6)C2 s(0.29%)p14.67(4.22%)d99.99(95.49%)	0.000107803	2.223674071 Hartree
95	RY*(7)C2 s(21.09%)p0.63(13.29%)d3.11(65.61%)	0.000081138	2.165209392 Hartree
96	RY*(8)C2 s(9.82%)p0.98(9.60%)d8.21(80.58%)	0.000017557	1.902890802 Hartree
97	RY*(9)C2 s(0.09%)p6.70(0.61%)d99.99(99.30%)	0.000008445	2.034752692 Hartree
98	RY*(10)C2 s(88.80%)p0.03(2.63%)d0.10(8.56%)	0.000002017	3.917200217 Hartree
99	RY*(1)C3 s(1.23%)p73.91(90.84%)d6.45(7.93%)	0.003248220	1.014981108 Hartree
100	RY*(2)C3 s(10.31%)p7.64(78.77%)d1.06(10.92%)	0.001781256	1.122184103 Hartree
101	RY*(3)C3 s(3.99%)p20.05(79.95%)d4.03(16.06%)	0.001349043	0.944403883 Hartree
102	RY*(4)C3 s(10.16%)p0.17(1.68%)d8.68(88.16%)	0.000397493	1.975414757 Hartree
103	RY*(5)C3 s(64.62%)p0.10(6.50%)d0.45(28.88%)	0.000286976	1.606591902 Hartree
104	RY*(6)C3 s(7.72%)p2.19(16.87%)d9.77(75.41%)	0.000085151	1.982224427 Hartree
105	RY*(7)C3 s(2.99%)p3.23(9.64%)d29.23(87.37%)	0.000064822	2.091046758 Hartree
106	RY*(8)C3 s(4.51%)p3.03(13.66%)d18.15(81.83%)	0.000035620	1.930325177 Hartree
107	RY*(9)C3 s(2.75%)p0.38(1.04%)d35.04(96.21%)	0.000013757	2.179099577 Hartree
108	RY*(10)C3 s(91.74%)p0.01(1.26%)d0.08(7.00%)	0.000009247	4.084317914 Hartree
109	RY*(1)C4 s(0.61%)p99.99(93.32%)d9.98(6.07%)	0.005544404	1.311772028 Hartree
110	RY*(2)C4 s(2.47%)p37.30(92.11%)d2.20(5.42%)	0.003630892	1.137176110 Hartree
111	RY*(3)C4 s(0.12%)p99.99(84.77%)d99.99(15.11%)	0.003118219	0.939700333 Hartree
112	RY*(4)C4 s(60.17%)p0.04(2.36%)d0.62(37.47%)	0.000625909	1.435031630 Hartree
113	RY*(5)C4 s(36.40%)p0.07(2.62%)d1.68(60.98%)	0.000473475	1.694469276 Hartree
114	RY*(6)C4 s(0.08%)p61.99(4.88%)d99.99(95.04%)	0.000185841	2.456666847 Hartree
115	RY*(7)C4 s(51.17%)p0.05(2.80%)d0.90(46.03%)	0.000115520	3.176801331 Hartree
116	RY*(8)C4 s(0.29%)p46.05(13.34%)d99.99(86.37%)	0.000045022	1.840491280 Hartree
117	RY*(9)C4 s(36.03%)p0.10(3.59%)d1.68(60.39%)	0.000045582	3.207537557 Hartree
118	RY*(10)C4 s(12.70%)p0.03(0.32%)d6.85(86.98%)	0.000012185	2.506400895 Hartree
119	RY*(1)C5 s(0.34%)p99.99(91.49%)d24.33(8.17%)	0.003891665	1.248903955 Hartree
120	RY*(2)C5 s(14.12%)p5.69(80.30%)d0.40(5.58%)	0.002225100	0.841962352 Hartree
121	RY*(3)C5 s(4.17%)p20.78(86.54%)d2.23(9.30%)	0.001857535	0.843964412 Hartree
122	RY*(4)C5 s(72.61%)p0.20(14.26%)d0.18(13.13%)	0.000363836	1.235944689 Hartree
123	RY*(5)C5 s(1.85%)p6.27(11.59%)d46.81(86.56%)	0.000187443	1.863343469 Hartree
124	RY*(6)C5 s(9.43%)p0.78(7.38%)d8.82(83.19%)	0.000112099	2.151513395 Hartree
125	RY*(7)C5 s(12.17%)p0.46(5.58%)d6.76(82.25%)	0.000079695	2.447062176 Hartree
126	RY*(8)C5 s(0.22%)p0.73(0.16%)d99.99(99.63%)	0.000009658	1.869178760 Hartree
127	RY*(9)C5 s(0.93%)p1.19(1.10%)d99.99(97.97%)	0.000014668	2.378239291 Hartree
128	RY*(10)C5 s(84.19%)p0.02(1.77%)d0.17(14.03%)	0.000016517	3.887131780 Hartree
129	RY*(1)C6 s(0.66%)p99.99(90.32%)d13.66(9.02%)	0.003313294	0.978345593 Hartree
130	RY*(2)C6 s(13.95%)p5.74(80.07%)d0.43(5.98%)	0.001627958	0.897872030 Hartree
131	RY*(3)C6 s(0.07%)p99.99(76.23%)d99.99(23.71%)	0.001451891	1.033187643 Hartree
132	RY*(4)C6 s(2.18%)p1.00(2.19%)d43.85(95.63%)	0.000462608	1.948357055 Hartree
133	RY*(5)C6 s(72.90%)p0.14(10.39%)d0.23(16.71%)	0.000281518	1.517218562 Hartree
134	RY*(6)C6 s(3.39%)p1.95(6.61%)d26.59(90.00%)	0.000110884	2.155603531 Hartree
135	RY*(7)C6 s(15.41%)p1.12(17.27%)d4.37(67.32%)	0.000037231	2.200141404 Hartree
136	RY*(8)C6 s(2.37%)p3.08(7.29%)d38.19(90.34%)	0.000009843	2.043202537 Hartree
137	RY*(9)C6 s(3.02%)p2.20(6.63%)d29.94(90.35%)	0.000005735	1.910089389 Hartree
138	RY*(10)C6 s(86.08%)p0.04(3.19%)d0.12(10.73%)	0.000009781	3.864118358 Hartree
139	RY*(1)H7 s(100.00%)	0.001315454	0.668253550 Hartree
140	RY*(1)H8 s(100.00%)	0.001775982	0.679650453 Hartree
141	RY*(1)H9 s(100.00%)	0.001280467	0.680740634 Hartree
142	RY*(1)C10 s(0.61%)p99.99(93.32%)d9.98(6.07%)	0.005544404	1.311772028 Hartree
143	RY*(2)C10 s(2.47%)p37.30(92.11%)d2.20(5.42%)	0.003630892	1.137176110 Hartree
144	RY*(3)C10 s(0.12%)p99.99(84.77%)d99.99(15.11%)	0.003118219	0.939700333 Hartree
145	RY*(4)C10 s(60.17%)p0.04(2.36%)d0.62(37.47%)	0.000625909	1.435031630 Hartree
146	RY*(5)C10 s(36.40%)p0.07(2.62%)d1.68(60.98%)	0.000473475	1.694469276 Hartree
147	RY*(6)C10 s(0.08%)p61.99(4.88%)d99.99(95.04%)	0.000185841	2.456666847 Hartree
148	RY*(7)C10 s(51.17%)p0.05(2.80%)d0.90(46.03%)	0.000115520	3.176801331 Hartree
149	RY*(8)C10 s(0.29%)p46.05(13.34%)d99.99(86.37%)	0.000045022	1.840491280 Hartree
150	RY*(9)C10 s(36.03%)p0.10(3.59%)d1.68(60.39%)	0.000045582	3.207537557 Hartree
151	RY*(10)C10 s(12.70%)p0.03(0.32%)d6.85(86.98%)	0.000012185	2.506400894 Hartree
152	RY*(1)C11 s(0.34%)p99.99(91.49%)d24.33(8.17%)	0.003891665	1.248903955 Hartree
153	RY*(2)C11 s(14.12%)p5.69(80.30%)d0.40(5.58%)	0.002225100	0.841962352 Hartree
154	RY*(3)C11 s(4.17%)p20.78(86.54%)d2.23(9.30%)	0.001857535	0.843964412 Hartree
155	RY*(4)C11 s(72.61%)p0.20(14.26%)d0.18(13.13%)	0.000363836	1.235944689 Hartree
156	RY*(5)C11 s(1.85%)p6.27(11.59%)d46.81(86.56%)	0.000187443	1.863343469 Hartree
157	RY*(6)C11 s(9.43%)p0.78(7.38%)d8.82(83.19%)	0.000112099	2.151513395 Hartree
158	RY*(7)C11 s(12.17%)p0.46(5.58%)d6.76(82.25%)	0.000079695	2.447062176 Hartree
159	RY*(8)C11 s(0.22%)p0.73(0.16%)d99.99(99.63%)	0.000009658	1.869178760 Hartree
160	RY*(9)C11 s(0.93%)p1.19(1.10%)d99.99(97.97%)	0.000014668	2.378239291 Hartree
161	RY*(10)C11 s(84.19%)p0.02(1.77%)d0.17(14.03%)	0.000016517	3.887131780 Hartree
162	RY*(1)C12 s(0.66%)p99.99(90.32%)d13.66(9.02%)	0.003313294	0.978345593 Hartree
163	RY*(2)C12 s(13.95%)p5.74(80.07%)d0.43(5.98%)	0.001627958	0.897872030 Hartree
164	RY*(3)C12 s(0.07%)p99.99(76.23%)d99.99(23.71%)	0.001451891	1.033187643 Hartree
165	RY*(4)C12 s(2.18%)p1.00(2.19%)d43.85(95.63%)	0.000462608	1.948357055 Hartree
166	RY*(5)C12 s(72.90%)p0.14(10.39%)d0.23(16.71%)	0.000281518	1.517218562 Hartree
167	RY*(6)C12 s(3.39%)p1.95(6.61%)d26.59(90.00%)	0.000110884	2.155603531 Hartree
168	RY*(7)C12 s(15.41%)p1.12(17.27%)d4.37(67.32%)	0.000037231	2.200141404 Hartree
169	RY*(8)C12 s(2.37%)p3.08(7.29%)d38.19(90.34%)	0.000009843	2.043202537 Hartree
170	RY*(9)C12 s(3.02%)p2.20(6.63%)d29.94(90.35%)	0.000005735	1.910089389 Hartree
171	RY*(10)C12 s(86.08%)p0.04(3.19%)d0.12(10.73%)	0.000009781	3.864118359 Hartree
172	RY*(1)C13 s(2.98%)p29.78(88.70%)d2.79(8.32%)	0.003845063	1.146294811 Hartree
173	RY*(2)C13 s(2.69%)p27.03(72.61%)d9.19(24.70%)	0.001317062	1.019626987 Hartree
174	RY*(3)C13 s(0.18%)p99.99(94.17%)d31.59(5.65%)	0.001048733	0.705449694 Hartree
175	RY*(4)C13 s(64.48%)p0.19(12.18%)d0.36(23.34%)	0.000420128	1.527066166 Hartree
176	RY*(5)C13 s(2.56%)p0.67(1.72%)d37.32(95.71%)	0.000239853	1.872810543 Hartree
177	RY*(6)C13 s(1.50%)p2.45(3.68%)d63.12(94.81%)	0.000095914	2.216742470 Hartree
178	RY*(7)C13 s(24.05%)p0.56(13.43%)d2.60(62.52%)	0.000104536	2.055512648 Hartree
179	RY*(8)C13 s(0.67%)p0.63(0.42%)d99.99(98.91%)	0.000010688	2.020036471 Hartree
180	RY*(9)C13 s(10.20%)p1.09(11.08%)d7.72(78.72%)	0.000020070	1.932311022 Hartree
181	RY*(10)C13 s(90.73%)p0.02(2.17%)d0.08(7.09%)	0.000002242	3.958594885 Hartree
182	RY*(1)C14 s(2.45%)p36.62(89.76%)d3.18(7.79%)	0.003876642	1.136991421 Hartree
183	RY*(2)C14 s(3.13%)p22.87(71.57%)d8.09(25.30%)	0.001365226	1.040461338 Hartree
184	RY*(3)C14 s(0.41%)p99.99(94.45%)d12.56(5.14%)	0.001108222	0.704904685 Hartree
185	RY*(4)C14 s(73.55%)p0.15(11.02%)d0.21(15.43%)	0.000486667	1.507511018 Hartree
186	RY*(5)C14 s(0.41%)p7.41(3.02%)d99.99(96.57%)	0.000257271	1.885924903 Hartree
187	RY*(6)C14 s(0.29%)p14.67(4.22%)d99.99(95.49%)	0.000107803	2.223674071 Hartree
188	RY*(7)C14 s(21.09%)p0.63(13.29%)d3.11(65.61%)	0.000081138	2.165209392 Hartree
189	RY*(8)C14 s(9.82%)p0.98(9.60%)d8.21(80.58%)	0.000017557	1.902890802 Hartree
190	RY*(9)C14 s(0.09%)p6.70(0.61%)d99.99(99.30%)	0.000008445	2.034752692 Hartree
191	RY*(10)C14 s(88.80%)p0.03(2.63%)d0.10(8.56%)	0.000002017	3.917200217 Hartree
192	RY*(1)C15 s(1.23%)p73.91(90.84%)d6.45(7.93%)	0.003248220	1.014981108 Hartree
193	RY*(2)C15 s(10.31%)p7.64(78.77%)d1.06(10.92%)	0.001781256	1.122184103 Hartree
194	RY*(3)C15 s(3.99%)p20.05(79.95%)d4.03(16.06%)	0.001349043	0.944403883 Hartree
195	RY*(4)C15 s(10.16%)p0.17(1.68%)d8.68(88.16%)	0.000397493	1.975414756 Hartree
196	RY*(5)C15 s(64.62%)p0.10(6.50%)d0.45(28.88%)	0.000286976	1.606591902 Hartree
197	RY*(6)C15 s(7.72%)p2.19(16.87%)d9.77(75.41%)	0.000085151	1.982224427 Hartree
198	RY*(7)C15 s(2.99%)p3.23(9.64%)d29.23(87.37%)	0.000064822	2.091046758 Hartree
199	RY*(8)C15 s(4.51%)p3.03(13.66%)d18.15(81.83%)	0.000035620	1.930325177 Hartree
200	RY*(9)C15 s(2.75%)p0.38(1.04%)d35.04(96.21%)	0.000013757	2.179099577 Hartree
201	RY*(10)C15 s(91.74%)p0.01(1.26%)d0.08(7.00%)	0.000009247	4.084317915 Hartree
202	RY*(1)H16 s(100.00%)	0.001248979	0.739015493 Hartree
203	RY*(1)H17 s(100.00%)	0.001605470	0.704954540 Hartree
204	RY*(1)H18 s(100.00%)	0.001622504	0.683226857 Hartree
205	RY*(1)H19 s(100.00%)	0.001188083	0.661774187 Hartree
206	RY*(1)H20 s(100.00%)	0.001233140	0.662064829 Hartree
207	RY*(1)H21 s(100.00%)	0.001637059	0.678948815 Hartree
208	RY*(1)H22 s(100.00%)	0.001775982	0.679650453 Hartree
209	RY*(1)H23 s(100.00%)	0.001315454	0.668253550 Hartree
210	RY*(1)H24 s(100.00%)	0.001280467	0.680740634 Hartree
211	RY*(1)H25 s(100.00%)	0.001248979	0.739015493 Hartree
212	RY*(1)H26 s(100.00%)	0.001605470	0.704954540 Hartree
213	RY*(1)H27 s(100.00%)	0.001188083	0.661774187 Hartree
214	RY*(1)H28 s(100.00%)	0.001622504	0.683226857 Hartree
215	RY*(1)H29 s(100.00%)	0.001637059	0.678948815 Hartree
216	RY*(1)H30 s(100.00%)	0.001233140	0.662064829 Hartree

Natural Bond Orbitals

Display Range		- / 216
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	7783, 7784	1.985224119	-0.575672443 Hartree
2	BD(1)C1-C6	7785, 7786	1.983823987	-0.577785010 Hartree
3	BD(1)C1-H29	7787, 7788	1.981260179	-0.472059604 Hartree
4	BD(1)C1-H30	7789, 7790	1.983044423	-0.471248381 Hartree
5	BD(1)C2-C3	7791, 7792	1.984690207	-0.576372639 Hartree
6	BD(1)C2-H27	7793, 7794	1.982430476	-0.471515719 Hartree
7	BD(1)C2-H28	7795, 7796	1.981380320	-0.471575603 Hartree
8	BD(1)C3-C4	7797, 7798	1.971295913	-0.580971072 Hartree
9	BD(1)C3-H25	7799, 7800	1.974878715	-0.472560624 Hartree
10	BD(1)C3-H26	7801, 7802	1.972101809	-0.471287784 Hartree
11	BD(1)C4-C5	7803, 7804	1.974097402	-0.698712745 Hartree
12	BD(2)C4-C5	7805, 7806	1.881972671	-0.240107107 Hartree
13	BD(1)C4-C10	7807, 7808	1.968129243	-0.701950120 Hartree
14	BD(1)C5-C6	7809, 7810	1.982404498	-0.594918374 Hartree
15	BD(1)C5-H9	7811, 7812	1.978709839	-0.490273301 Hartree
16	BD(1)C6-H7	7813, 7814	1.974874945	-0.471176786 Hartree
17	BD(1)C6-H8	7815, 7816	1.968549825	-0.472982983 Hartree
18	BD(1)C10-C11	7817, 7818	1.974097402	-0.698712745 Hartree
19	BD(2)C10-C11	7819, 7820	1.881972671	-0.240107107 Hartree
20	BD(1)C10-C15	7821, 7822	1.971295913	-0.580971072 Hartree
21	BD(1)C11-C12	7823, 7824	1.982404498	-0.594918374 Hartree
22	BD(1)C11-H24	7825, 7826	1.978709839	-0.490273301 Hartree
23	BD(1)C12-C13	7827, 7828	1.983823987	-0.577785009 Hartree
24	BD(1)C12-H22	7829, 7830	1.968549825	-0.472982983 Hartree
25	BD(1)C12-H23	7831, 7832	1.974874946	-0.471176786 Hartree
26	BD(1)C13-C14	7833, 7834	1.985224119	-0.575672443 Hartree
27	BD(1)C13-H20	7835, 7836	1.983044423	-0.471248381 Hartree
28	BD(1)C13-H21	7837, 7838	1.981260179	-0.472059604 Hartree
29	BD(1)C14-C15	7839, 7840	1.984690207	-0.576372639 Hartree
30	BD(1)C14-H18	7841, 7842	1.981380320	-0.471575603 Hartree
31	BD(1)C14-H19	7843, 7844	1.982430476	-0.471515719 Hartree
32	BD(1)C15-H16	7845, 7846	1.974878715	-0.472560624 Hartree
33	BD(1)C15-H17	7847, 7848	1.972101809	-0.471287784 Hartree
34	CR(1)C1	7849	1.999307282	-10.040536045 Hartree
35	CR(1)C2	7850	1.999318422	-10.042114692 Hartree
36	CR(1)C3	7851	1.999290215	-10.043262664 Hartree
37	CR(1)C4	7852	1.998843447	-10.006827152 Hartree
38	CR(1)C5	7853	1.999056351	-10.024910623 Hartree
39	CR(1)C6	7854	1.999289595	-10.043767655 Hartree
40	CR(1)C10	7855	1.998843447	-10.006827152 Hartree
41	CR(1)C11	7856	1.999056351	-10.024910623 Hartree
42	CR(1)C12	7857	1.999289595	-10.043767655 Hartree
43	CR(1)C13	7858	1.999307282	-10.040536045 Hartree
44	CR(1)C14	7859	1.999318422	-10.042114692 Hartree
45	CR(1)C15	7860	1.999290215	-10.043262664 Hartree
46	RY*(1)C1	7861	0.003845063	1.146294811 Hartree
47	RY*(2)C1	7862	0.001317062	1.019626987 Hartree
48	RY*(3)C1	7863	0.001048733	0.705449694 Hartree
49	RY*(4)C1	7864	0.000420128	1.527066166 Hartree
50	RY*(5)C1	7865	0.000239853	1.872810543 Hartree
51	RY*(6)C1	7866	0.000095914	2.216742469 Hartree
52	RY*(7)C1	7867	0.000104536	2.055512648 Hartree
53	RY*(8)C1	7868	0.000010688	2.020036471 Hartree
54	RY*(9)C1	7869	0.000020070	1.932311023 Hartree
55	RY*(10)C1	7870	0.000002242	3.958594885 Hartree
56	RY*(1)C2	7871	0.003876642	1.136991421 Hartree
57	RY*(2)C2	7872	0.001365226	1.040461338 Hartree
58	RY*(3)C2	7873	0.001108222	0.704904685 Hartree
59	RY*(4)C2	7874	0.000486667	1.507511018 Hartree
60	RY*(5)C2	7875	0.000257271	1.885924903 Hartree
61	RY*(6)C2	7876	0.000107803	2.223674071 Hartree
62	RY*(7)C2	7877	0.000081138	2.165209392 Hartree
63	RY*(8)C2	7878	0.000017557	1.902890802 Hartree
64	RY*(9)C2	7879	0.000008445	2.034752692 Hartree
65	RY*(10)C2	7880	0.000002017	3.917200217 Hartree
66	RY*(1)C3	7881	0.003248220	1.014981108 Hartree
67	RY*(2)C3	7882	0.001781256	1.122184103 Hartree
68	RY*(3)C3	7883	0.001349043	0.944403883 Hartree
69	RY*(4)C3	7884	0.000397493	1.975414757 Hartree
70	RY*(5)C3	7885	0.000286976	1.606591902 Hartree
71	RY*(6)C3	7886	0.000085151	1.982224427 Hartree
72	RY*(7)C3	7887	0.000064822	2.091046758 Hartree
73	RY*(8)C3	7888	0.000035620	1.930325177 Hartree
74	RY*(9)C3	7889	0.000013757	2.179099577 Hartree
75	RY*(10)C3	7890	0.000009247	4.084317914 Hartree
76	RY*(1)C4	7891	0.005544404	1.311772028 Hartree
77	RY*(2)C4	7892	0.003630892	1.137176110 Hartree
78	RY*(3)C4	7893	0.003118219	0.939700333 Hartree
79	RY*(4)C4	7894	0.000625909	1.435031630 Hartree
80	RY*(5)C4	7895	0.000473475	1.694469276 Hartree
81	RY*(6)C4	7896	0.000185841	2.456666847 Hartree
82	RY*(7)C4	7897	0.000115520	3.176801331 Hartree
83	RY*(8)C4	7898	0.000045022	1.840491280 Hartree
84	RY*(9)C4	7899	0.000045582	3.207537557 Hartree
85	RY*(10)C4	7900	0.000012185	2.506400895 Hartree
86	RY*(1)C5	7901	0.003891665	1.248903955 Hartree
87	RY*(2)C5	7902	0.002225100	0.841962352 Hartree
88	RY*(3)C5	7903	0.001857535	0.843964412 Hartree
89	RY*(4)C5	7904	0.000363836	1.235944689 Hartree
90	RY*(5)C5	7905	0.000187443	1.863343469 Hartree
91	RY*(6)C5	7906	0.000112099	2.151513395 Hartree
92	RY*(7)C5	7907	0.000079695	2.447062176 Hartree
93	RY*(8)C5	7908	0.000009658	1.869178760 Hartree
94	RY*(9)C5	7909	0.000014668	2.378239291 Hartree
95	RY*(10)C5	7910	0.000016517	3.887131780 Hartree
96	RY*(1)C6	7911	0.003313294	0.978345593 Hartree
97	RY*(2)C6	7912	0.001627958	0.897872030 Hartree
98	RY*(3)C6	7913	0.001451891	1.033187643 Hartree
99	RY*(4)C6	7914	0.000462608	1.948357055 Hartree
100	RY*(5)C6	7915	0.000281518	1.517218562 Hartree
101	RY*(6)C6	7916	0.000110884	2.155603531 Hartree
102	RY*(7)C6	7917	0.000037231	2.200141404 Hartree
103	RY*(8)C6	7918	0.000009843	2.043202537 Hartree
104	RY*(9)C6	7919	0.000005735	1.910089389 Hartree
105	RY*(10)C6	7920	0.000009781	3.864118358 Hartree
106	RY*(1)H7	7921	0.001315454	0.668253550 Hartree
107	RY*(1)H8	7922	0.001775982	0.679650453 Hartree
108	RY*(1)H9	7923	0.001280467	0.680740634 Hartree
109	RY*(1)C10	7924	0.005544404	1.311772028 Hartree
110	RY*(2)C10	7925	0.003630892	1.137176110 Hartree
111	RY*(3)C10	7926	0.003118219	0.939700333 Hartree
112	RY*(4)C10	7927	0.000625909	1.435031630 Hartree
113	RY*(5)C10	7928	0.000473475	1.694469276 Hartree
114	RY*(6)C10	7929	0.000185841	2.456666847 Hartree
115	RY*(7)C10	7930	0.000115520	3.176801331 Hartree
116	RY*(8)C10	7931	0.000045022	1.840491280 Hartree
117	RY*(9)C10	7932	0.000045582	3.207537557 Hartree
118	RY*(10)C10	7933	0.000012185	2.506400894 Hartree
119	RY*(1)C11	7934	0.003891665	1.248903955 Hartree
120	RY*(2)C11	7935	0.002225100	0.841962352 Hartree
121	RY*(3)C11	7936	0.001857535	0.843964412 Hartree
122	RY*(4)C11	7937	0.000363836	1.235944689 Hartree
123	RY*(5)C11	7938	0.000187443	1.863343469 Hartree
124	RY*(6)C11	7939	0.000112099	2.151513395 Hartree
125	RY*(7)C11	7940	0.000079695	2.447062176 Hartree
126	RY*(8)C11	7941	0.000009658	1.869178760 Hartree
127	RY*(9)C11	7942	0.000014668	2.378239291 Hartree
128	RY*(10)C11	7943	0.000016517	3.887131780 Hartree
129	RY*(1)C12	7944	0.003313294	0.978345593 Hartree
130	RY*(2)C12	7945	0.001627958	0.897872030 Hartree
131	RY*(3)C12	7946	0.001451891	1.033187643 Hartree
132	RY*(4)C12	7947	0.000462608	1.948357055 Hartree
133	RY*(5)C12	7948	0.000281518	1.517218562 Hartree
134	RY*(6)C12	7949	0.000110884	2.155603531 Hartree
135	RY*(7)C12	7950	0.000037231	2.200141404 Hartree
136	RY*(8)C12	7951	0.000009843	2.043202537 Hartree
137	RY*(9)C12	7952	0.000005735	1.910089389 Hartree
138	RY*(10)C12	7953	0.000009781	3.864118359 Hartree
139	RY*(1)C13	7954	0.003845063	1.146294811 Hartree
140	RY*(2)C13	7955	0.001317062	1.019626987 Hartree
141	RY*(3)C13	7956	0.001048733	0.705449694 Hartree
142	RY*(4)C13	7957	0.000420128	1.527066166 Hartree
143	RY*(5)C13	7958	0.000239853	1.872810543 Hartree
144	RY*(6)C13	7959	0.000095914	2.216742470 Hartree
145	RY*(7)C13	7960	0.000104536	2.055512648 Hartree
146	RY*(8)C13	7961	0.000010688	2.020036471 Hartree
147	RY*(9)C13	7962	0.000020070	1.932311022 Hartree
148	RY*(10)C13	7963	0.000002242	3.958594885 Hartree
149	RY*(1)C14	7964	0.003876642	1.136991421 Hartree
150	RY*(2)C14	7965	0.001365226	1.040461338 Hartree
151	RY*(3)C14	7966	0.001108222	0.704904685 Hartree
152	RY*(4)C14	7967	0.000486667	1.507511018 Hartree
153	RY*(5)C14	7968	0.000257271	1.885924903 Hartree
154	RY*(6)C14	7969	0.000107803	2.223674071 Hartree
155	RY*(7)C14	7970	0.000081138	2.165209392 Hartree
156	RY*(8)C14	7971	0.000017557	1.902890802 Hartree
157	RY*(9)C14	7972	0.000008445	2.034752692 Hartree
158	RY*(10)C14	7973	0.000002017	3.917200217 Hartree
159	RY*(1)C15	7974	0.003248220	1.014981108 Hartree
160	RY*(2)C15	7975	0.001781256	1.122184103 Hartree
161	RY*(3)C15	7976	0.001349043	0.944403883 Hartree
162	RY*(4)C15	7977	0.000397493	1.975414756 Hartree
163	RY*(5)C15	7978	0.000286976	1.606591902 Hartree
164	RY*(6)C15	7979	0.000085151	1.982224427 Hartree
165	RY*(7)C15	7980	0.000064822	2.091046758 Hartree
166	RY*(8)C15	7981	0.000035620	1.930325177 Hartree
167	RY*(9)C15	7982	0.000013757	2.179099577 Hartree
168	RY*(10)C15	7983	0.000009247	4.084317915 Hartree
169	RY*(1)H16	7984	0.001248979	0.739015493 Hartree
170	RY*(1)H17	7985	0.001605470	0.704954540 Hartree
171	RY*(1)H18	7986	0.001622504	0.683226857 Hartree
172	RY*(1)H19	7987	0.001188083	0.661774187 Hartree
173	RY*(1)H20	7988	0.001233140	0.662064829 Hartree
174	RY*(1)H21	7989	0.001637059	0.678948815 Hartree
175	RY*(1)H22	7990	0.001775982	0.679650453 Hartree
176	RY*(1)H23	7991	0.001315454	0.668253550 Hartree
177	RY*(1)H24	7992	0.001280467	0.680740634 Hartree
178	RY*(1)H25	7993	0.001248979	0.739015493 Hartree
179	RY*(1)H26	7994	0.001605470	0.704954540 Hartree
180	RY*(1)H27	7995	0.001188083	0.661774187 Hartree
181	RY*(1)H28	7996	0.001622504	0.683226857 Hartree
182	RY*(1)H29	7997	0.001637059	0.678948815 Hartree
183	RY*(1)H30	7998	0.001233140	0.662064829 Hartree
184	BD*(1)C1-C2		0.016906432	0.401141025 Hartree
185	BD*(1)C1-C6		0.014177096	0.403045330 Hartree
186	BD*(1)C1-H29		0.015130440	0.433554265 Hartree
187	BD*(1)C1-H30		0.012106735	0.439585699 Hartree
188	BD*(1)C2-C3		0.011454672	0.403386201 Hartree
189	BD*(1)C2-H27		0.011276444	0.438255252 Hartree
190	BD*(1)C2-H28		0.015335419	0.431974373 Hartree
191	BD*(1)C3-C4		0.029121399	0.432208601 Hartree
192	BD*(1)C3-H25		0.014064562	0.436256102 Hartree
193	BD*(1)C3-H26		0.017149589	0.426788552 Hartree
194	BD*(1)C4-C5		0.023443812	0.680563834 Hartree
195	BD*(2)C4-C5		0.135874497	0.078506627 Hartree
196	BD*(1)C4-C10		0.030831455	0.674958098 Hartree
197	BD*(1)C5-C6		0.014789560	0.448159027 Hartree
198	BD*(1)C5-H9		0.015593996	0.472122809 Hartree
199	BD*(1)C6-H7		0.014095595	0.434391819 Hartree
200	BD*(1)C6-H8		0.019694754	0.429730649 Hartree
201	BD*(1)C10-C11		0.023443812	0.680563834 Hartree
202	BD*(2)C10-C11		0.135874497	0.078506627 Hartree
203	BD*(1)C10-C15		0.029121399	0.432208601 Hartree
204	BD*(1)C11-C12		0.014789560	0.448159027 Hartree
205	BD*(1)C11-H24		0.015593996	0.472122809 Hartree
206	BD*(1)C12-C13		0.014177096	0.403045330 Hartree
207	BD*(1)C12-H22		0.019694754	0.429730649 Hartree
208	BD*(1)C12-H23		0.014095595	0.434391819 Hartree
209	BD*(1)C13-C14		0.016906432	0.401141025 Hartree
210	BD*(1)C13-H20		0.012106735	0.439585699 Hartree
211	BD*(1)C13-H21		0.015130440	0.433554265 Hartree
212	BD*(1)C14-C15		0.011454672	0.403386201 Hartree
213	BD*(1)C14-H18		0.015335419	0.431974373 Hartree
214	BD*(1)C14-H19		0.011276444	0.438255252 Hartree
215	BD*(1)C15-H16		0.014064562	0.436256102 Hartree
216	BD*(1)C15-H17		0.017149589	0.426788552 Hartree

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WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL.

WebMO Job Summary

610684: C12H18, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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