WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₂H₁₈
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-468.061978148 Hartree
Dipole Moment	0.4149 Debye
Server	default (2770149)
CPU time	289.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.8863552	0.06292203655
b	0.6847304	0.02284014763
c	0.5770815	0.01924936684

Molecular Orbitals

Display Range		- / 216
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18290 Hartree
2	-	2	-10.18177 Hartree
3	-	2	-10.18153 Hartree
4	-	2	-10.18128 Hartree
5	-	2	-10.18102 Hartree
6	-	2	-10.18071 Hartree
7	-	2	-10.17991 Hartree
8	-	2	-10.17967 Hartree
9	-	2	-10.17908 Hartree
10	-	2	-10.17840 Hartree
11	-	2	-10.15971 Hartree
12	-	2	-10.15853 Hartree
13	-	2	-0.86959 Hartree
14	-	2	-0.80667 Hartree
15	-	2	-0.77177 Hartree
16	-	2	-0.74456 Hartree
17	-	2	-0.72357 Hartree
18	-	2	-0.67320 Hartree
19	-	2	-0.63218 Hartree
20	-	2	-0.61498 Hartree
21	-	2	-0.57240 Hartree
22	-	2	-0.55333 Hartree
23	-	2	-0.53742 Hartree
24	-	2	-0.47693 Hartree
25	-	2	-0.47521 Hartree
26	-	2	-0.47057 Hartree
27	-	2	-0.44085 Hartree
28	-	2	-0.42761 Hartree
29	-	2	-0.42109 Hartree
30	-	2	-0.41307 Hartree
31	-	2	-0.40293 Hartree
32	-	2	-0.39102 Hartree
33	-	2	-0.37237 Hartree
34	-	2	-0.37207 Hartree
35	-	2	-0.36445 Hartree
36	-	2	-0.34422 Hartree
37	-	2	-0.34222 Hartree
38	-	2	-0.33856 Hartree
39	-	2	-0.32794 Hartree
40	-	2	-0.31800 Hartree
41	-	2	-0.30676 Hartree
42	-	2	-0.29684 Hartree
43	-	2	-0.28099 Hartree
44	-	2	-0.25708 Hartree
45	-	2	-0.20936 Hartree
46	-	0	0.03367 Hartree
47	-	0	0.08111 Hartree
48	-	0	0.09335 Hartree
49	-	0	0.10065 Hartree
50	-	0	0.12575 Hartree
51	-	0	0.12739 Hartree
52	-	0	0.13753 Hartree
53	-	0	0.14656 Hartree
54	-	0	0.15054 Hartree
55	-	0	0.15486 Hartree
56	-	0	0.15987 Hartree
57	-	0	0.16565 Hartree
58	-	0	0.16697 Hartree
59	-	0	0.16953 Hartree
60	-	0	0.17974 Hartree
61	-	0	0.18675 Hartree
62	-	0	0.19254 Hartree
63	-	0	0.20386 Hartree
64	-	0	0.20811 Hartree
65	-	0	0.21143 Hartree
66	-	0	0.21958 Hartree
67	-	0	0.22990 Hartree
68	-	0	0.24485 Hartree
69	-	0	0.25192 Hartree
70	-	0	0.26322 Hartree
71	-	0	0.27578 Hartree
72	-	0	0.28086 Hartree
73	-	0	0.29542 Hartree
74	-	0	0.31678 Hartree
75	-	0	0.32426 Hartree
76	-	0	0.34868 Hartree
77	-	0	0.38908 Hartree
78	-	0	0.47913 Hartree
79	-	0	0.49164 Hartree
80	-	0	0.51203 Hartree
81	-	0	0.53391 Hartree
82	-	0	0.53935 Hartree
83	-	0	0.54341 Hartree
84	-	0	0.55626 Hartree
85	-	0	0.56214 Hartree
86	-	0	0.57176 Hartree
87	-	0	0.58273 Hartree
88	-	0	0.59715 Hartree
89	-	0	0.61738 Hartree
90	-	0	0.63448 Hartree
91	-	0	0.63786 Hartree
92	-	0	0.65540 Hartree
93	-	0	0.66232 Hartree
94	-	0	0.66548 Hartree
95	-	0	0.68152 Hartree
96	-	0	0.68530 Hartree
97	-	0	0.70158 Hartree
98	-	0	0.71417 Hartree
99	-	0	0.74785 Hartree
100	-	0	0.75787 Hartree
101	-	0	0.77625 Hartree
102	-	0	0.78811 Hartree
103	-	0	0.79489 Hartree
104	-	0	0.80544 Hartree
105	-	0	0.81511 Hartree
106	-	0	0.82750 Hartree
107	-	0	0.83270 Hartree
108	-	0	0.84088 Hartree
109	-	0	0.85234 Hartree
110	-	0	0.85639 Hartree
111	-	0	0.86138 Hartree
112	-	0	0.87006 Hartree
113	-	0	0.88003 Hartree
114	-	0	0.88516 Hartree
115	-	0	0.90106 Hartree
116	-	0	0.90463 Hartree
117	-	0	0.91070 Hartree
118	-	0	0.91567 Hartree
119	-	0	0.91824 Hartree
120	-	0	0.93060 Hartree
121	-	0	0.93493 Hartree
122	-	0	0.94459 Hartree
123	-	0	0.95000 Hartree
124	-	0	0.95772 Hartree
125	-	0	0.99697 Hartree
126	-	0	1.00658 Hartree
127	-	0	1.02231 Hartree
128	-	0	1.04522 Hartree
129	-	0	1.07440 Hartree
130	-	0	1.11852 Hartree
131	-	0	1.16732 Hartree
132	-	0	1.18992 Hartree
133	-	0	1.20527 Hartree
134	-	0	1.26167 Hartree
135	-	0	1.29653 Hartree
136	-	0	1.33303 Hartree
137	-	0	1.34817 Hartree
138	-	0	1.35803 Hartree
139	-	0	1.42258 Hartree
140	-	0	1.48105 Hartree
141	-	0	1.51434 Hartree
142	-	0	1.56594 Hartree
143	-	0	1.57305 Hartree
144	-	0	1.58056 Hartree
145	-	0	1.63373 Hartree
146	-	0	1.65157 Hartree
147	-	0	1.66144 Hartree
148	-	0	1.68483 Hartree
149	-	0	1.71801 Hartree
150	-	0	1.72720 Hartree
151	-	0	1.74238 Hartree
152	-	0	1.75480 Hartree
153	-	0	1.77269 Hartree
154	-	0	1.80283 Hartree
155	-	0	1.84316 Hartree
156	-	0	1.86567 Hartree
157	-	0	1.89077 Hartree
158	-	0	1.90432 Hartree
159	-	0	1.93074 Hartree
160	-	0	1.94305 Hartree
161	-	0	1.96143 Hartree
162	-	0	1.97594 Hartree
163	-	0	1.98063 Hartree
164	-	0	2.00112 Hartree
165	-	0	2.02092 Hartree
166	-	0	2.02783 Hartree
167	-	0	2.06618 Hartree
168	-	0	2.06758 Hartree
169	-	0	2.08229 Hartree
170	-	0	2.08835 Hartree
171	-	0	2.11283 Hartree
172	-	0	2.12385 Hartree
173	-	0	2.18099 Hartree
174	-	0	2.19084 Hartree
175	-	0	2.21230 Hartree
176	-	0	2.23036 Hartree
177	-	0	2.24520 Hartree
178	-	0	2.28744 Hartree
179	-	0	2.31504 Hartree
180	-	0	2.33193 Hartree
181	-	0	2.34467 Hartree
182	-	0	2.34669 Hartree
183	-	0	2.37041 Hartree
184	-	0	2.38398 Hartree
185	-	0	2.40162 Hartree
186	-	0	2.41147 Hartree
187	-	0	2.43070 Hartree
188	-	0	2.44692 Hartree
189	-	0	2.50244 Hartree
190	-	0	2.51891 Hartree
191	-	0	2.55116 Hartree
192	-	0	2.58855 Hartree
193	-	0	2.59998 Hartree
194	-	0	2.62652 Hartree
195	-	0	2.65289 Hartree
196	-	0	2.68365 Hartree
197	-	0	2.70804 Hartree
198	-	0	2.72147 Hartree
199	-	0	2.74450 Hartree
200	-	0	2.78359 Hartree
201	-	0	2.82147 Hartree
202	-	0	2.89462 Hartree
203	-	0	3.08842 Hartree
204	-	0	3.23555 Hartree
205	-	0	4.09999 Hartree
206	-	0	4.16365 Hartree
207	-	0	4.22846 Hartree
208	-	0	4.24399 Hartree
209	-	0	4.33115 Hartree
210	-	0	4.40131 Hartree
211	-	0	4.47297 Hartree
212	-	0	4.52184 Hartree
213	-	0	4.56518 Hartree
214	-	0	4.63027 Hartree
215	-	0	4.67230 Hartree
216	-	0	4.95427 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.45313
2	C	-0.46165
3	C	-0.46364
4	C	-0.24437
5	C	-0.00823
6	C	-0.48718
7	H	0.24433
8	H	0.23814
9	C	-0.01588
10	C	-0.24699
11	C	-0.46784
12	C	-0.46233
13	C	-0.46111
14	C	-0.49234
15	H	0.23999
16	H	0.25137
17	H	0.24098
18	H	0.23144
19	H	0.23430
20	H	0.23715
21	H	0.22976
22	H	0.23923
23	H	0.23760
24	H	0.23779
25	H	0.23793
26	H	0.22953
27	H	0.22650
28	H	0.24146
29	H	0.22841
30	H	0.23879

Natural Atomic Orbitals

Display Range		- / 216
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999315192	-10.049342217 Hartree
2	C1 Val(2S)	1.042156817	-0.236731942 Hartree
3	C1 Ryd(3S)	0.000615268	1.456819411 Hartree
4	C1 Ryd(4S)	0.000017979	4.277266390 Hartree
5	C1 Val(2p)	1.181929746	-0.074672139 Hartree
6	C1 Ryd(3p)	0.003719436	0.866855917 Hartree
7	C1 Val(2p)	1.071567966	-0.064342961 Hartree
8	C1 Ryd(3p)	0.002269333	0.691024892 Hartree
9	C1 Val(2p)	1.146551918	-0.071779728 Hartree
10	C1 Ryd(3p)	0.001374388	0.671758241 Hartree
11	C1 Ryd(3d)	0.000845854	2.127411996 Hartree
12	C1 Ryd(3d)	0.000894291	2.149109896 Hartree
13	C1 Ryd(3d)	0.000509301	2.086358015 Hartree
14	C1 Ryd(3d)	0.000612279	2.083877102 Hartree
15	C1 Ryd(3d)	0.000746114	2.092248055 Hartree
16	C2 Cor(1S)	1.999317735	-10.047120562 Hartree
17	C2 Val(2S)	1.041252664	-0.236372959 Hartree
18	C2 Ryd(3S)	0.000648500	1.455459991 Hartree
19	C2 Ryd(4S)	0.000018898	4.276559361 Hartree
20	C2 Val(2p)	1.125237625	-0.069226437 Hartree
21	C2 Ryd(3p)	0.001758271	0.679006361 Hartree
22	C2 Val(2p)	1.064305873	-0.063539590 Hartree
23	C2 Ryd(3p)	0.002239275	0.687276112 Hartree
24	C2 Val(2p)	1.219817390	-0.076574368 Hartree
25	C2 Ryd(3p)	0.003488110	0.860106330 Hartree
26	C2 Ryd(3d)	0.000722894	2.166952828 Hartree
27	C2 Ryd(3d)	0.001117218	2.154915177 Hartree
28	C2 Ryd(3d)	0.000567539	2.034120643 Hartree
29	C2 Ryd(3d)	0.000550402	2.105895072 Hartree
30	C2 Ryd(3d)	0.000611838	2.072221096 Hartree
31	C3 Cor(1S)	1.999264691	-10.040298901 Hartree
32	C3 Val(2S)	1.032362479	-0.226173309 Hartree
33	C3 Ryd(3S)	0.000691582	1.502253877 Hartree
34	C3 Ryd(4S)	0.000019754	4.303350709 Hartree
35	C3 Val(2p)	1.075261150	-0.063081460 Hartree
36	C3 Ryd(3p)	0.002602999	0.724044578 Hartree
37	C3 Val(2p)	1.173976236	-0.070756082 Hartree
38	C3 Ryd(3p)	0.003258487	0.784155180 Hartree
39	C3 Val(2p)	1.169700749	-0.068299291 Hartree
40	C3 Ryd(3p)	0.002897886	0.788075639 Hartree
41	C3 Ryd(3d)	0.000597734	2.196182158 Hartree
42	C3 Ryd(3d)	0.000923995	2.174443834 Hartree
43	C3 Ryd(3d)	0.000432316	2.052071713 Hartree
44	C3 Ryd(3d)	0.000856863	2.081315199 Hartree
45	C3 Ryd(3d)	0.000788291	2.154343987 Hartree
46	C4 Cor(1S)	1.999084937	-10.038169743 Hartree
47	C4 Val(2S)	0.973011879	-0.190070858 Hartree
48	C4 Ryd(3S)	0.001145830	1.765682642 Hartree
49	C4 Ryd(4S)	0.000027172	4.336978118 Hartree
50	C4 Val(2p)	1.028187007	-0.051071277 Hartree
51	C4 Ryd(3p)	0.003557874	0.811952588 Hartree
52	C4 Val(2p)	1.047770745	-0.056947199 Hartree
53	C4 Ryd(3p)	0.003202120	0.682949491 Hartree
54	C4 Val(2p)	1.179306102	-0.063824437 Hartree
55	C4 Ryd(3p)	0.004577451	1.073635156 Hartree
56	C4 Ryd(3d)	0.000765315	2.132167256 Hartree
57	C4 Ryd(3d)	0.000754282	2.183126046 Hartree
58	C4 Ryd(3d)	0.000713966	2.065476087 Hartree
59	C4 Ryd(3d)	0.001088471	2.311768801 Hartree
60	C4 Ryd(3d)	0.001172883	2.229387246 Hartree
61	C5 Cor(1S)	1.998808955	-10.000243504 Hartree
62	C5 Val(2S)	0.869175667	-0.095200780 Hartree
63	C5 Ryd(3S)	0.002029533	1.220445850 Hartree
64	C5 Ryd(4S)	0.000056871	4.384347941 Hartree
65	C5 Val(2p)	1.094516032	-0.013087942 Hartree
66	C5 Ryd(3p)	0.003268460	0.969197569 Hartree
67	C5 Val(2p)	1.013190091	-0.021935229 Hartree
68	C5 Ryd(3p)	0.004218569	1.008171246 Hartree
69	C5 Val(2p)	1.015466617	-0.063557201 Hartree
70	C5 Ryd(3p)	0.003542716	0.815633931 Hartree
71	C5 Ryd(3d)	0.001190790	2.349703821 Hartree
72	C5 Ryd(3d)	0.001085450	2.118159457 Hartree
73	C5 Ryd(3d)	0.000405413	2.076441155 Hartree
74	C5 Ryd(3d)	0.000915099	2.542483576 Hartree
75	C5 Ryd(3d)	0.000355394	2.324511056 Hartree
76	C6 Cor(1S)	1.999178028	-10.038521853 Hartree
77	C6 Val(2S)	1.027719245	-0.216220970 Hartree
78	C6 Ryd(3S)	0.000776069	1.482825443 Hartree
79	C6 Ryd(4S)	0.000018536	4.337383472 Hartree
80	C6 Val(2p)	1.118131309	-0.063511170 Hartree
81	C6 Ryd(3p)	0.002866388	0.715070953 Hartree
82	C6 Val(2p)	1.169752434	-0.069528108 Hartree
83	C6 Ryd(3p)	0.002959965	0.691037639 Hartree
84	C6 Val(2p)	1.159681688	-0.071443111 Hartree
85	C6 Ryd(3p)	0.002467410	0.775905175 Hartree
86	C6 Ryd(3d)	0.000828063	2.270919427 Hartree
87	C6 Ryd(3d)	0.000997579	2.201290854 Hartree
88	C6 Ryd(3d)	0.000665464	2.136673700 Hartree
89	C6 Ryd(3d)	0.000510329	2.080908263 Hartree
90	C6 Ryd(3d)	0.000631341	2.034057088 Hartree
91	H7 Val(1S)	0.754432226	0.085972256 Hartree
92	H7 Ryd(2S)	0.001240699	0.674191188 Hartree
93	H8 Val(1S)	0.759904109	0.079045122 Hartree
94	H8 Ryd(2S)	0.001955104	0.683638878 Hartree
95	C9 Cor(1S)	1.998797898	-10.001164748 Hartree
96	C9 Val(2S)	0.873315681	-0.094744763 Hartree
97	C9 Ryd(3S)	0.002048666	1.218673667 Hartree
98	C9 Ryd(4S)	0.000052896	4.374516652 Hartree
99	C9 Val(2p)	1.094565083	-0.018273242 Hartree
100	C9 Ryd(3p)	0.003663360	0.977013510 Hartree
101	C9 Val(2p)	1.009515935	-0.025858869 Hartree
102	C9 Ryd(3p)	0.004328675	0.975906927 Hartree
103	C9 Val(2p)	1.022305421	-0.060877949 Hartree
104	C9 Ryd(3p)	0.003375205	0.835591510 Hartree
105	C9 Ryd(3d)	0.001120660	2.295670633 Hartree
106	C9 Ryd(3d)	0.000987903	2.165650412 Hartree
107	C9 Ryd(3d)	0.000450777	2.091302790 Hartree
108	C9 Ryd(3d)	0.000949334	2.545063582 Hartree
109	C9 Ryd(3d)	0.000403226	2.294574830 Hartree
110	C10 Cor(1S)	1.999079385	-10.037157662 Hartree
111	C10 Val(2S)	0.972562565	-0.191668895 Hartree
112	C10 Ryd(3S)	0.001061025	1.726956126 Hartree
113	C10 Ryd(4S)	0.000025949	4.334245493 Hartree
114	C10 Val(2p)	1.051293543	-0.052493945 Hartree
115	C10 Ryd(3p)	0.003245590	0.858166796 Hartree
116	C10 Val(2p)	1.050398836	-0.059867729 Hartree
117	C10 Ryd(3p)	0.003436252	0.677308702 Hartree
118	C10 Val(2p)	1.157176181	-0.062303222 Hartree
119	C10 Ryd(3p)	0.004181965	1.049755499 Hartree
120	C10 Ryd(3d)	0.000763196	2.106534394 Hartree
121	C10 Ryd(3d)	0.000956442	2.207606979 Hartree
122	C10 Ryd(3d)	0.000708899	2.064186143 Hartree
123	C10 Ryd(3d)	0.001111175	2.324069005 Hartree
124	C10 Ryd(3d)	0.000993967	2.225933057 Hartree
125	C11 Cor(1S)	1.999266099	-10.041851585 Hartree
126	C11 Val(2S)	1.034183215	-0.226962587 Hartree
127	C11 Ryd(3S)	0.000725686	1.525707271 Hartree
128	C11 Ryd(4S)	0.000019928	4.301096813 Hartree
129	C11 Val(2p)	1.079089185	-0.064545884 Hartree
130	C11 Ryd(3p)	0.002550766	0.730984597 Hartree
131	C11 Val(2p)	1.202606261	-0.072888279 Hartree
132	C11 Ryd(3p)	0.003497190	0.870355579 Hartree
133	C11 Val(2p)	1.140167689	-0.066984250 Hartree
134	C11 Ryd(3p)	0.002080010	0.706834788 Hartree
135	C11 Ryd(3d)	0.000486683	2.110545603 Hartree
136	C11 Ryd(3d)	0.000956485	2.176513644 Hartree
137	C11 Ryd(3d)	0.000351662	2.005684098 Hartree
138	C11 Ryd(3d)	0.001006296	2.185187249 Hartree
139	C11 Ryd(3d)	0.000851117	2.180673732 Hartree
140	C12 Cor(1S)	1.999333346	-10.048451999 Hartree
141	C12 Val(2S)	1.039980561	-0.235457389 Hartree
142	C12 Ryd(3S)	0.000704166	1.464934379 Hartree
143	C12 Ryd(4S)	0.000016545	4.268889896 Hartree
144	C12 Val(2p)	1.113015362	-0.065087949 Hartree
145	C12 Ryd(3p)	0.002013862	0.672247555 Hartree
146	C12 Val(2p)	1.077784849	-0.063046265 Hartree
147	C12 Ryd(3p)	0.001999976	0.691727825 Hartree
148	C12 Val(2p)	1.220690704	-0.075550506 Hartree
149	C12 Ryd(3p)	0.003258037	0.826085403 Hartree
150	C12 Ryd(3d)	0.000830066	2.143626600 Hartree
151	C12 Ryd(3d)	0.000643066	2.001475336 Hartree
152	C12 Ryd(3d)	0.000450482	2.043566712 Hartree
153	C12 Ryd(3d)	0.000586266	2.179451291 Hartree
154	C12 Ryd(3d)	0.001024156	2.179785274 Hartree
155	C13 Cor(1S)	1.999342619	-10.048488679 Hartree
156	C13 Val(2S)	1.040023233	-0.235355102 Hartree
157	C13 Ryd(3S)	0.000680518	1.517714985 Hartree
158	C13 Ryd(4S)	0.000018574	4.271740931 Hartree
159	C13 Val(2p)	1.124706244	-0.067351378 Hartree
160	C13 Ryd(3p)	0.002695615	0.746019021 Hartree
161	C13 Val(2p)	1.067423755	-0.062905149 Hartree
162	C13 Ryd(3p)	0.002362067	0.697161373 Hartree
163	C13 Val(2p)	1.217467127	-0.077308163 Hartree
164	C13 Ryd(3p)	0.002808078	0.827769142 Hartree
165	C13 Ryd(3d)	0.000855086	2.173249057 Hartree
166	C13 Ryd(3d)	0.000597117	2.034808493 Hartree
167	C13 Ryd(3d)	0.000453896	2.025437015 Hartree
168	C13 Ryd(3d)	0.000608825	2.146159342 Hartree
169	C13 Ryd(3d)	0.001070143	2.175936194 Hartree
170	C14 Cor(1S)	1.999168727	-10.038596908 Hartree
171	C14 Val(2S)	1.028600800	-0.217464227 Hartree
172	C14 Ryd(3S)	0.000794224	1.470913410 Hartree
173	C14 Ryd(4S)	0.000018674	4.327309427 Hartree
174	C14 Val(2p)	1.059358282	-0.059379492 Hartree
175	C14 Ryd(3p)	0.001912314	0.644998705 Hartree
176	C14 Val(2p)	1.181474096	-0.071999479 Hartree
177	C14 Ryd(3p)	0.002545881	0.698576348 Hartree
178	C14 Val(2p)	1.212212060	-0.074949468 Hartree
179	C14 Ryd(3p)	0.002651452	0.818195789 Hartree
180	C14 Ryd(3d)	0.000681059	2.232969599 Hartree
181	C14 Ryd(3d)	0.000615078	2.050069725 Hartree
182	C14 Ryd(3d)	0.000659055	2.135651153 Hartree
183	C14 Ryd(3d)	0.000706186	2.128813755 Hartree
184	C14 Ryd(3d)	0.000944569	2.172374244 Hartree
185	H15 Val(1S)	0.758467258	0.080052575 Hartree
186	H15 Ryd(2S)	0.001538582	0.679565278 Hartree
187	H16 Val(1S)	0.747356180	0.086581897 Hartree
188	H16 Ryd(2S)	0.001273249	0.667946400 Hartree
189	H17 Val(1S)	0.757964003	0.090294001 Hartree
190	H17 Ryd(2S)	0.001059157	0.655807208 Hartree
191	H18 Val(1S)	0.767104938	0.082589016 Hartree
192	H18 Ryd(2S)	0.001452108	0.695382032 Hartree
193	H19 Val(1S)	0.764386243	0.085133193 Hartree
194	H19 Ryd(2S)	0.001318304	0.667915955 Hartree
195	H20 Val(1S)	0.761563809	0.086776234 Hartree
196	H20 Ryd(2S)	0.001288666	0.669124923 Hartree
197	H21 Val(1S)	0.768732027	0.082490565 Hartree
198	H21 Ryd(2S)	0.001511303	0.752755235 Hartree
199	H22 Val(1S)	0.759368465	0.093315403 Hartree
200	H22 Ryd(2S)	0.001398714	0.664170754 Hartree
201	H23 Val(1S)	0.760551168	0.095243401 Hartree
202	H23 Ryd(2S)	0.001851943	0.666728271 Hartree
203	H24 Val(1S)	0.760170952	0.094425737 Hartree
204	H24 Ryd(2S)	0.002042755	0.661312352 Hartree
205	H25 Val(1S)	0.760654938	0.091169242 Hartree
206	H25 Ryd(2S)	0.001414486	0.669280748 Hartree
207	H26 Val(1S)	0.768802635	0.085619169 Hartree
208	H26 Ryd(2S)	0.001668187	0.757663584 Hartree
209	H27 Val(1S)	0.771696163	0.080113621 Hartree
210	H27 Ryd(2S)	0.001804251	0.687409974 Hartree
211	H28 Val(1S)	0.757395688	0.088051962 Hartree
212	H28 Ryd(2S)	0.001143945	0.666392122 Hartree
213	H29 Val(1S)	0.769767519	0.079606995 Hartree
214	H29 Ryd(2S)	0.001822481	0.684759152 Hartree
215	H30 Val(1S)	0.759969258	0.088171228 Hartree
216	H30 Ryd(2S)	0.001236858	0.660533653 Hartree

Natural Hybrid Orbitals

Display Range		- / 216
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.28%)p2.66(72.68%)d0.00(0.04%)	1.001072727	-0.094161211 Hartree
2	BD(1)C2(C1) 2s(27.10%)p2.69(72.86%)d0.00(0.04%)	0.998708504	-0.093293606 Hartree
3	BD(1)C1(C6) 1s(26.99%)p2.70(72.96%)d0.00(0.05%)	0.985082405	-0.091066026 Hartree
4	BD(1)C6(C1) 6s(26.77%)p2.73(73.19%)d0.00(0.04%)	1.004001022	-0.089840493 Hartree
5	BD(1)C1(H29) 1s(22.68%)p3.41(77.25%)d0.00(0.07%)	1.226952453	-0.124579243 Hartree
6	BD(1)H29(C1) 29s(100.00%)	0.769759652	0.081414996 Hartree
7	BD(1)C1(H30) 1s(23.00%)p3.34(76.93%)d0.00(0.07%)	1.234009142	-0.122294669 Hartree
8	BD(1)H30(C1) 30s(100.00%)	0.759966246	0.089298963 Hartree
9	BD(1)C2(C3) 2s(27.13%)p2.68(72.82%)d0.00(0.04%)	0.996798328	-0.091435616 Hartree
10	BD(1)C3(C2) 3s(26.98%)p2.70(72.97%)d0.00(0.04%)	1.000116108	-0.090016351 Hartree
11	BD(1)C2(H27) 2s(22.68%)p3.41(77.26%)d0.00(0.07%)	1.226413568	-0.123591298 Hartree
12	BD(1)H27(C2) 27s(100.00%)	0.771687175	0.082047791 Hartree
13	BD(1)C2(H28) 2s(23.04%)p3.34(76.89%)d0.00(0.07%)	1.233716480	-0.121802614 Hartree
14	BD(1)H28(C2) 28s(100.00%)	0.757393919	0.088921882 Hartree
15	BD(1)C3(C4) 3s(27.24%)p2.67(72.72%)d0.00(0.05%)	0.993329823	-0.082129404 Hartree
16	BD(1)C4(C3) 4s(28.72%)p2.48(71.24%)d0.00(0.04%)	1.004102410	-0.088132747 Hartree
17	BD(1)C3(H25) 3s(22.63%)p3.42(77.31%)d0.00(0.07%)	1.235203486	-0.119153535 Hartree
18	BD(1)H25(C3) 25s(100.00%)	0.760650648	0.092517554 Hartree
19	BD(1)C3(H26) 3s(23.10%)p3.33(76.84%)d0.00(0.07%)	1.227355303	-0.121753118 Hartree
20	BD(1)H26(C3) 26s(100.00%)	0.768796053	0.087270980 Hartree
21	BD(1)C4(C5) 4s(22.47%)p3.45(77.47%)d0.00(0.06%)	0.998825609	-0.059079965 Hartree
22	BD(1)C5(C4) 5s(27.66%)p2.61(72.28%)d0.00(0.05%)	0.982993103	-0.048192486 Hartree
23	BD(1)C4(C10) 4s(24.70%)p3.05(75.25%)d0.00(0.05%)	0.988735684	-0.078815737 Hartree
24	BD(1)C10(C4) 10s(25.51%)p2.92(74.44%)d0.00(0.05%)	0.994219062	-0.081940801 Hartree
25	BD(1)C4(H24) 4s(23.99%)p3.17(75.94%)d0.00(0.06%)	1.241941087	-0.125892582 Hartree
26	BD(1)H24(C4) 24s(100.00%)	0.760151752	0.097236518 Hartree
27	BD(1)C5(C6) 5s(35.00%)p1.86(64.97%)d0.00(0.03%)	1.010631869	-0.086386167 Hartree
28	BD(1)C6(C5) 6s(27.09%)p2.69(72.86%)d0.00(0.05%)	1.008351546	-0.059525984 Hartree
29	BD(1)C5(C9) 5s(37.17%)p1.69(62.79%)d0.00(0.04%)	0.998600018	0.017918767 Hartree
30	BD(1)C9(C5) 9s(37.26%)p1.68(62.70%)d0.00(0.04%)	0.999305249	0.016909109 Hartree
31	BD(2)C5(C9) 5s(0.03%)p99.99(99.88%)d2.95(0.09%)	1.004225243	-0.067975511 Hartree
32	BD(2)C9(C5) 9s(0.01%)p1.00(99.91%)d0.00(0.08%)	1.011806223	-0.070145453 Hartree
33	BD(1)C6(H7) 6s(23.95%)p3.17(75.99%)d0.00(0.06%)	1.237546485	-0.127962897 Hartree
34	BD(1)H7(C6) 7s(100.00%)	0.754429133	0.087112801 Hartree
35	BD(1)C6(H8) 6s(22.16%)p3.51(77.77%)d0.00(0.06%)	1.230269462	-0.125010573 Hartree
36	BD(1)H8(C6) 8s(100.00%)	0.759892754	0.081239733 Hartree
37	BD(1)C9(C10) 9s(27.86%)p2.59(72.09%)d0.00(0.05%)	0.982391327	-0.050722687 Hartree
38	BD(1)C10(C9) 10s(21.75%)p3.59(78.19%)d0.00(0.06%)	0.997732879	-0.060116102 Hartree
39	BD(1)C9(C14) 9s(34.75%)p1.88(65.22%)d0.00(0.03%)	1.010094405	-0.086482108 Hartree
40	BD(1)C14(C9) 14s(26.95%)p2.71(72.99%)d0.00(0.05%)	1.008259679	-0.061128181 Hartree
41	BD(1)C10(C11) 10s(28.58%)p2.50(71.38%)d0.00(0.04%)	1.003474790	-0.088632129 Hartree
42	BD(1)C11(C10) 11s(27.15%)p2.68(72.80%)d0.00(0.04%)	0.993394091	-0.082424597 Hartree
43	BD(1)C10(H23) 10s(24.05%)p3.16(75.89%)d0.00(0.06%)	1.241445579	-0.125863562 Hartree
44	BD(1)H23(C10) 23s(100.00%)	0.760533145	0.097970766 Hartree
45	BD(1)C11(C12) 11s(27.21%)p2.67(72.75%)d0.00(0.04%)	1.002726595	-0.091006995 Hartree
46	BD(1)C12(C11) 12s(27.52%)p2.63(72.43%)d0.00(0.04%)	0.993399682	-0.090024581 Hartree
47	BD(1)C11(H21) 11s(22.80%)p3.38(77.13%)d0.00(0.07%)	1.226632131	-0.122321645 Hartree
48	BD(1)H21(C11) 21s(100.00%)	0.768726553	0.083992984 Hartree
49	BD(1)C11(H22) 11s(22.79%)p3.39(77.15%)d0.00(0.06%)	1.238085029	-0.120358905 Hartree
50	BD(1)H22(C11) 22s(100.00%)	0.759363371	0.094783443 Hartree
51	BD(1)C12(C13) 12s(27.51%)p2.63(72.45%)d0.00(0.04%)	0.999570845	-0.092399633 Hartree
52	BD(1)C13(C12) 13s(27.49%)p2.64(72.47%)d0.00(0.04%)	1.001075053	-0.094010766 Hartree
53	BD(1)C12(H19) 12s(22.48%)p3.44(77.45%)d0.00(0.07%)	1.230445106	-0.120061333 Hartree
54	BD(1)H19(C12) 19s(100.00%)	0.764383862	0.086130788 Hartree
55	BD(1)C12(H20) 12s(22.47%)p3.45(77.46%)d0.00(0.07%)	1.232300929	-0.120247915 Hartree
56	BD(1)H20(C12) 20s(100.00%)	0.761561846	0.087686720 Hartree
57	BD(1)C13(C14) 13s(26.99%)p2.70(72.96%)d0.00(0.04%)	0.989410867	-0.089584185 Hartree
58	BD(1)C14(C13) 14s(26.21%)p2.81(73.75%)d0.00(0.04%)	1.007205370	-0.089009137 Hartree
59	BD(1)C13(H17) 13s(23.22%)p3.30(76.72%)d0.00(0.06%)	1.236382697	-0.122130616 Hartree
60	BD(1)H17(C13) 17s(100.00%)	0.757962476	0.091093354 Hartree
61	BD(1)C13(H18) 13s(22.24%)p3.49(77.69%)d0.00(0.07%)	1.228129196	-0.121722231 Hartree
62	BD(1)H18(C13) 18s(100.00%)	0.767100538	0.083952816 Hartree
63	BD(1)C14(H15) 14s(23.13%)p3.32(76.81%)d0.00(0.06%)	1.229773345	-0.127162973 Hartree
64	BD(1)H15(C14) 15s(100.00%)	0.758458616	0.081967214 Hartree
65	BD(1)C14(H16) 14s(23.68%)p3.22(76.26%)d0.00(0.06%)	1.240901237	-0.129400320 Hartree
66	BD(1)H16(C14) 16s(100.00%)	0.747352698	0.087816142 Hartree
67	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999315508	-10.049095078 Hartree
68	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999318276	-10.046934197 Hartree
69	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999265827	-10.040138900 Hartree
70	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999088078	-10.038120822 Hartree
71	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998810193	-10.000698045 Hartree
72	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999180116	-10.038545882 Hartree
73	CR(1)C9 s(100.00%)p0.00(0.00%)	1.998798383	-10.001586374 Hartree
74	CR(1)C10 s(100.00%)p0.00(0.00%)	1.999082757	-10.037119831 Hartree
75	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999267404	-10.041703742 Hartree
76	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999333423	-10.048288118 Hartree
77	CR(1)C13 s(100.00%)p0.00(0.00%)	1.999342813	-10.048326590 Hartree
78	CR(1)C14 s(100.00%)p0.00(0.00%)	1.999170825	-10.038639535 Hartree
79	RY*(1)C1 s(2.79%)p31.42(87.66%)d3.42(9.55%)	0.003472994	1.164652537 Hartree
80	RY*(2)C1 s(1.59%)p44.43(70.50%)d17.59(27.91%)	0.001325853	1.070008320 Hartree
81	RY*(3)C1 s(0.11%)p99.99(94.29%)d50.66(5.60%)	0.001087333	0.722544019 Hartree
82	RY*(4)C1 s(89.61%)p0.05(4.57%)d0.06(5.82%)	0.000338092	1.549739584 Hartree
83	RY*(5)C1 s(0.01%)p99.99(2.14%)d99.99(97.84%)	0.000254034	1.886410842 Hartree
84	RY*(6)C1 s(0.63%)p5.93(3.73%)d99.99(95.64%)	0.000116730	2.185867404 Hartree
85	RY*(7)C1 s(7.57%)p3.14(23.74%)d9.08(68.69%)	0.000063050	1.923347692 Hartree
86	RY*(8)C1 s(3.00%)p1.93(5.79%)d30.46(91.22%)	0.000014306	1.946318865 Hartree
87	RY*(9)C1 s(11.31%)p0.43(4.89%)d7.41(83.80%)	0.000020183	2.209726970 Hartree
88	RY*(10)C1 s(83.43%)p0.03(2.87%)d0.16(13.70%)	0.000001072	3.828440922 Hartree
89	RY*(1)C2 s(2.41%)p36.97(88.98%)d3.58(8.61%)	0.003451034	1.130759981 Hartree
90	RY*(2)C2 s(1.70%)p42.25(71.90%)d15.51(26.40%)	0.001372716	1.064561622 Hartree
91	RY*(3)C2 s(0.25%)p99.99(92.26%)d30.50(7.49%)	0.001035874	0.762767758 Hartree
92	RY*(4)C2 s(87.17%)p0.06(4.81%)d0.09(8.02%)	0.000400299	1.541223702 Hartree
93	RY*(5)C2 s(0.15%)p9.22(1.43%)d99.99(98.42%)	0.000247679	1.886402916 Hartree
94	RY*(6)C2 s(0.11%)p48.77(5.34%)d99.99(94.55%)	0.000096928	2.167363715 Hartree
95	RY*(7)C2 s(10.91%)p2.03(22.16%)d6.13(66.93%)	0.000065540	2.010489775 Hartree
96	RY*(8)C2 s(12.33%)p0.82(10.07%)d6.29(77.60%)	0.000016513	2.000551296 Hartree
97	RY*(9)C2 s(84.25%)p0.04(3.05%)d0.15(12.70%)	0.000002470	3.877785382 Hartree
98	RY*(10)C2 s(0.77%)p0.22(0.17%)d99.99(99.07%)	0.000010023	2.034830241 Hartree
99	RY*(1)C3 s(4.28%)p21.03(89.99%)d1.34(5.73%)	0.004897834	1.145709656 Hartree
100	RY*(2)C3 s(1.69%)p47.28(80.02%)d10.81(18.29%)	0.001334954	0.955108008 Hartree
101	RY*(3)C3 s(0.08%)p99.99(82.53%)d99.99(17.39%)	0.001304861	0.901068626 Hartree
102	RY*(4)C3 s(83.37%)p0.07(5.88%)d0.13(10.76%)	0.000317619	1.590031722 Hartree
103	RY*(5)C3 s(1.30%)p4.44(5.79%)d71.30(92.91%)	0.000231247	1.894346110 Hartree
104	RY*(6)C3 s(0.69%)p22.07(15.24%)d99.99(84.07%)	0.000129576	1.934441097 Hartree
105	RY*(7)C3 s(7.21%)p1.73(12.49%)d11.14(80.30%)	0.000091084	2.138478929 Hartree
106	RY*(8)C3 s(8.19%)p0.75(6.18%)d10.45(85.63%)	0.000041078	2.102006882 Hartree
107	RY*(9)C3 s(91.78%)p0.01(1.10%)d0.08(7.12%)	0.000004335	4.076260357 Hartree
108	RY*(10)C3 s(1.45%)p0.66(0.95%)d67.34(97.60%)	0.000012078	2.007367753 Hartree
109	RY*(1)C4 s(0.30%)p99.99(88.89%)d36.15(10.81%)	0.004275356	1.128057306 Hartree
110	RY*(2)C4 s(0.29%)p99.99(94.88%)d16.94(4.83%)	0.003103723	1.015081453 Hartree
111	RY*(3)C4 s(15.26%)p4.58(69.98%)d0.97(14.76%)	0.002236366	1.075372207 Hartree
112	RY*(4)C4 s(40.72%)p0.23(9.51%)d1.22(49.77%)	0.001011871	1.748510066 Hartree
113	RY*(5)C4 s(0.66%)p19.83(13.10%)d99.99(86.24%)	0.000563873	1.901309587 Hartree
114	RY*(6)C4 s(38.05%)p0.22(8.34%)d1.41(53.61%)	0.000258151	2.096974251 Hartree
115	RY*(7)C4 s(6.44%)p0.76(4.89%)d13.78(88.68%)	0.000122088	2.216941491 Hartree
116	RY*(8)C4 s(0.24%)p28.19(6.69%)d99.99(93.08%)	0.000066823	2.103459370 Hartree
117	RY*(9)C4 s(0.03%)p99.99(3.75%)d99.99(96.22%)	0.000021273	2.138007334 Hartree
118	RY*(10)C4 s(98.14%)p0.00(0.08%)d0.02(1.78%)	0.000013643	4.159368703 Hartree
119	RY*(1)C5 s(10.84%)p7.47(81.00%)d0.75(8.16%)	0.004277994	1.070377403 Hartree
120	RY*(2)C5 s(0.50%)p99.99(86.25%)d26.40(13.24%)	0.003581426	1.130589953 Hartree
121	RY*(3)C5 s(21.50%)p3.12(67.04%)d0.53(11.46%)	0.002568980	1.257081758 Hartree
122	RY*(4)C5 s(49.10%)p0.82(40.27%)d0.22(10.62%)	0.001420577	1.152510655 Hartree
123	RY*(5)C5 s(17.87%)p0.35(6.18%)d4.25(75.95%)	0.000518762	2.147138137 Hartree
124	RY*(6)C5 s(0.11%)p11.53(1.25%)d99.99(98.64%)	0.000344905	2.059590726 Hartree
125	RY*(7)C5 s(5.19%)p1.43(7.43%)d16.85(87.39%)	0.000127736	2.372268259 Hartree
126	RY*(8)C5 s(1.77%)p5.24(9.29%)d50.20(88.94%)	0.000077645	2.042177480 Hartree
127	RY*(9)C5 s(92.78%)p0.01(0.91%)d0.07(6.32%)	0.000021885	4.242823646 Hartree
128	RY*(10)C5 s(0.47%)p0.99(0.47%)d99.99(99.06%)	0.000025324	2.325846371 Hartree
129	RY*(1)C6 s(0.74%)p99.99(92.00%)d9.84(7.27%)	0.004359458	1.125574606 Hartree
130	RY*(2)C6 s(4.96%)p16.22(80.41%)d2.95(14.64%)	0.001580719	0.840668800 Hartree
131	RY*(3)C6 s(19.91%)p2.85(56.71%)d1.17(23.38%)	0.001107370	1.166613565 Hartree
132	RY*(4)C6 s(34.92%)p0.46(16.08%)d1.40(49.01%)	0.000333853	1.625130552 Hartree
133	RY*(5)C6 s(27.37%)p0.53(14.52%)d2.12(58.10%)	0.000255604	1.641424963 Hartree
134	RY*(6)C6 s(0.00%)p1.00(13.51%)d6.40(86.49%)	0.000111949	1.995741923 Hartree
135	RY*(7)C6 s(10.53%)p1.82(19.14%)d6.68(70.33%)	0.000053583	1.951387091 Hartree
136	RY*(8)C6 s(0.83%)p3.42(2.85%)d99.99(96.31%)	0.000013862	2.106686414 Hartree
137	RY*(9)C6 s(97.10%)p0.01(1.02%)d0.02(1.88%)	0.000013226	4.236556468 Hartree
138	RY*(10)C6 s(3.66%)p1.08(3.95%)d25.24(92.39%)	0.000005591	2.017948252 Hartree
139	RY*(1)H7 s(100.00%)	0.001243791	0.673050644 Hartree
140	RY*(1)H8 s(100.00%)	0.001966459	0.681444267 Hartree
141	RY*(1)C9 s(11.75%)p6.88(80.87%)d0.63(7.37%)	0.004130666	1.097248752 Hartree
142	RY*(2)C9 s(0.08%)p99.99(91.58%)d99.99(8.35%)	0.003660146	0.910237831 Hartree
143	RY*(3)C9 s(3.14%)p26.90(84.54%)d3.92(12.32%)	0.002871299	1.324835709 Hartree
144	RY*(4)C9 s(68.25%)p0.30(20.62%)d0.16(11.13%)	0.001662369	1.192386432 Hartree
145	RY*(5)C9 s(14.81%)p0.57(8.38%)d5.19(76.81%)	0.000572865	2.119588015 Hartree
146	RY*(6)C9 s(1.38%)p0.79(1.08%)d70.77(97.54%)	0.000335658	2.052282694 Hartree
147	RY*(7)C9 s(4.31%)p1.36(5.85%)d20.84(89.84%)	0.000127875	2.492481885 Hartree
148	RY*(8)C9 s(0.74%)p7.79(5.77%)d99.99(93.49%)	0.000077558	2.033367948 Hartree
149	RY*(9)C9 s(95.56%)p0.01(0.68%)d0.04(3.76%)	0.000021982	4.309132240 Hartree
150	RY*(10)C9 s(0.10%)p7.00(0.71%)d99.99(99.19%)	0.000024713	2.233510949 Hartree
151	RY*(1)C10 s(0.32%)p99.99(88.08%)d35.85(11.60%)	0.003940247	1.190968365 Hartree
152	RY*(2)C10 s(0.16%)p99.99(93.08%)d43.24(6.76%)	0.002984584	0.957289479 Hartree
153	RY*(3)C10 s(10.80%)p7.14(77.13%)d1.12(12.07%)	0.002020856	1.045725247 Hartree
154	RY*(4)C10 s(41.64%)p0.11(4.53%)d1.29(53.83%)	0.001049778	1.812006183 Hartree
155	RY*(5)C10 s(0.55%)p27.68(15.15%)d99.99(84.30%)	0.000551609	1.863758491 Hartree
156	RY*(6)C10 s(41.01%)p0.16(6.41%)d1.28(52.58%)	0.000222075	2.092769128 Hartree
157	RY*(7)C10 s(2.62%)p2.63(6.88%)d34.55(90.50%)	0.000150456	2.142658427 Hartree
158	RY*(8)C10 s(5.25%)p0.98(5.16%)d17.05(89.58%)	0.000079871	2.207995828 Hartree
159	RY*(9)C10 s(0.46%)p7.17(3.30%)d99.99(96.24%)	0.000028782	2.139676407 Hartree
160	RY*(10)C10 s(97.30%)p0.00(0.38%)d0.02(2.33%)	0.000011648	4.112095612 Hartree
161	RY*(1)C11 s(4.01%)p22.19(89.03%)d1.73(6.96%)	0.004197810	1.140746116 Hartree
162	RY*(2)C11 s(1.88%)p37.19(69.93%)d14.99(28.19%)	0.001412173	1.081221829 Hartree
163	RY*(3)C11 s(0.51%)p99.99(93.57%)d11.57(5.92%)	0.001241964	0.789333783 Hartree
164	RY*(4)C11 s(42.03%)p0.11(4.79%)d1.27(53.18%)	0.000397518	1.736395893 Hartree
165	RY*(5)C11 s(44.18%)p0.26(11.61%)d1.00(44.21%)	0.000242085	1.678298646 Hartree
166	RY*(6)C11 s(0.13%)p72.56(9.62%)d99.99(90.24%)	0.000104822	2.065846397 Hartree
167	RY*(7)C11 s(7.00%)p1.60(11.23%)d11.68(81.77%)	0.000078823	2.124327760 Hartree
168	RY*(8)C11 s(6.64%)p1.40(9.29%)d12.65(84.07%)	0.000034380	2.003893671 Hartree
169	RY*(9)C11 s(92.95%)p0.01(0.93%)d0.07(6.12%)	0.000007075	4.103429791 Hartree
170	RY*(10)C11 s(0.71%)p0.23(0.16%)d99.99(99.13%)	0.000016373	2.054672784 Hartree
171	RY*(1)C12 s(0.08%)p99.99(92.26%)d99.99(7.66%)	0.003464975	1.043204228 Hartree
172	RY*(2)C12 s(0.94%)p87.40(81.74%)d18.52(17.32%)	0.001850557	0.906131736 Hartree
173	RY*(3)C12 s(0.13%)p99.99(96.00%)d29.99(3.87%)	0.000999974	0.724370074 Hartree
174	RY*(4)C12 s(74.83%)p0.01(0.40%)d0.33(24.77%)	0.000505821	1.671083174 Hartree
175	RY*(5)C12 s(19.12%)p0.00(0.06%)d4.23(80.82%)	0.000299564	1.840920861 Hartree
176	RY*(6)C12 s(0.56%)p5.93(3.32%)d99.99(96.13%)	0.000108712	2.199922184 Hartree
177	RY*(7)C12 s(14.15%)p1.10(15.56%)d4.97(70.29%)	0.000029346	2.093763630 Hartree
178	RY*(8)C12 s(0.22%)p4.52(0.98%)d99.99(98.80%)	0.000007326	2.053148619 Hartree
179	RY*(9)C12 s(89.80%)p0.02(2.06%)d0.09(8.14%)	0.000005542	3.889367209 Hartree
180	RY*(10)C12 s(0.21%)p37.68(7.80%)d99.99(91.99%)	0.000009641	2.033306029 Hartree
181	RY*(1)C13 s(2.69%)p32.74(88.02%)d3.46(9.29%)	0.003363203	1.207301437 Hartree
182	RY*(2)C13 s(1.00%)p76.43(76.30%)d22.74(22.70%)	0.001560790	0.984420415 Hartree
183	RY*(3)C13 s(0.28%)p99.99(95.25%)d16.17(4.48%)	0.001010373	0.714544103 Hartree
184	RY*(4)C13 s(71.90%)p0.04(2.89%)d0.35(25.21%)	0.000398152	1.658596726 Hartree
185	RY*(5)C13 s(13.38%)p0.36(4.77%)d6.12(81.85%)	0.000260372	1.819813940 Hartree
186	RY*(6)C13 s(2.04%)p1.28(2.60%)d46.81(95.36%)	0.000105571	2.209758673 Hartree
187	RY*(7)C13 s(13.58%)p1.17(15.87%)d5.20(70.55%)	0.000049589	2.146985822 Hartree
188	RY*(8)C13 s(82.41%)p0.01(1.12%)d0.20(16.47%)	0.000005736	3.776535788 Hartree
189	RY*(9)C13 s(1.88%)p4.09(7.69%)d48.10(90.43%)	0.000006233	2.001673239 Hartree
190	RY*(10)C13 s(10.91%)p0.52(5.65%)d7.65(83.43%)	0.000012253	2.080731328 Hartree
191	RY*(1)C14 s(0.56%)p99.99(87.81%)d20.87(11.64%)	0.002868068	1.178677372 Hartree
192	RY*(2)C14 s(3.79%)p21.94(83.23%)d3.42(12.97%)	0.001911022	0.878377295 Hartree
193	RY*(3)C14 s(10.03%)p7.97(79.96%)d1.00(10.00%)	0.001229233	0.827089422 Hartree
194	RY*(4)C14 s(65.99%)p0.20(13.41%)d0.31(20.60%)	0.000520647	1.512806538 Hartree
195	RY*(5)C14 s(1.83%)p0.42(0.77%)d53.29(97.40%)	0.000335452	1.909608876 Hartree
196	RY*(6)C14 s(16.94%)p0.61(10.29%)d4.30(72.78%)	0.000081549	2.155304729 Hartree
197	RY*(7)C14 s(3.87%)p3.17(12.26%)d21.68(83.88%)	0.000055822	2.049829661 Hartree
198	RY*(8)C14 s(7.46%)p1.32(9.84%)d11.08(82.70%)	0.000019207	2.049841019 Hartree
199	RY*(9)C14 s(89.14%)p0.03(2.57%)d0.09(8.29%)	0.000004361	3.993606494 Hartree
200	RY*(10)C14 s(0.42%)p0.13(0.05%)d99.99(99.53%)	0.000006640	2.107681320 Hartree
201	RY*(1)H15 s(100.00%)	0.001547224	0.677650639 Hartree
202	RY*(1)H16 s(100.00%)	0.001276731	0.666712156 Hartree
203	RY*(1)H17 s(100.00%)	0.001060683	0.655007854 Hartree
204	RY*(1)H18 s(100.00%)	0.001456509	0.694018232 Hartree
205	RY*(1)H19 s(100.00%)	0.001320685	0.666918360 Hartree
206	RY*(1)H20 s(100.00%)	0.001290629	0.668214437 Hartree
207	RY*(1)H21 s(100.00%)	0.001516778	0.751252816 Hartree
208	RY*(1)H22 s(100.00%)	0.001403807	0.662702714 Hartree
209	RY*(1)H23 s(100.00%)	0.001869966	0.664000907 Hartree
210	RY*(1)H24 s(100.00%)	0.002061954	0.658501571 Hartree
211	RY*(1)H25 s(100.00%)	0.001418776	0.667932435 Hartree
212	RY*(1)H26 s(100.00%)	0.001674770	0.756011773 Hartree
213	RY*(1)H27 s(100.00%)	0.001813239	0.685475804 Hartree
214	RY*(1)H28 s(100.00%)	0.001145714	0.665522202 Hartree
215	RY*(1)H29 s(100.00%)	0.001830348	0.682951151 Hartree
216	RY*(1)H30 s(100.00%)	0.001239870	0.659405919 Hartree

Natural Bond Orbitals

Display Range		- / 216
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	7999, 8000	1.985228290	-0.573978209 Hartree
2	BD(1)C1-C6	8001, 8002	1.973275956	-0.573083087 Hartree
3	BD(1)C1-H29	8003, 8004	1.981666945	-0.472577046 Hartree
4	BD(1)C1-H30	8005, 8006	1.982091483	-0.472174135 Hartree
5	BD(1)C2-C3	8007, 8008	1.982746328	-0.571361228 Hartree
6	BD(1)C2-H27	8009, 8010	1.982034249	-0.472868646 Hartree
7	BD(1)C2-H28	8011, 8012	1.981183341	-0.471352993 Hartree
8	BD(1)C3-C4	8013, 8014	1.975756981	-0.579935645 Hartree
9	BD(1)C3-H25	8015, 8016	1.981938405	-0.467931147 Hartree
10	BD(1)C3-H26	8017, 8018	1.980091675	-0.473809242 Hartree
11	BD(1)C4-C5	8019, 8020	1.959583019	-0.538650028 Hartree
12	BD(1)C4-C10	8021, 8022	1.963446908	-0.519950440 Hartree
13	BD(1)C4-H24	8023, 8024	1.976969188	-0.471880336 Hartree
14	BD(1)C5-C6	8025, 8026	1.983284172	-0.615253877 Hartree
15	BD(1)C5-C9	8027, 8028	1.975224823	-0.684406289 Hartree
16	BD(2)C5-C9	8029, 8030	1.916173879	-0.238244472 Hartree
17	BD(1)C6-H7	8031, 8032	1.980045319	-0.476899549 Hartree
18	BD(1)C6-H8	8033, 8034	1.971429458	-0.471518330 Hartree
19	BD(1)C9-C10	8035, 8036	1.958088019	-0.535752424 Hartree
20	BD(1)C9-C14	8037, 8038	1.983388334	-0.615027599 Hartree
21	BD(1)C10-C11	8039, 8040	1.976002264	-0.579541093 Hartree
22	BD(1)C10-H23	8041, 8042	1.976427859	-0.472630168 Hartree
23	BD(1)C11-C12	8043, 8044	1.982752413	-0.573221013 Hartree
24	BD(1)C11-H21	8045, 8046	1.980592770	-0.472002029 Hartree
25	BD(1)C11-H22	8047, 8048	1.982682375	-0.469496610 Hartree
26	BD(1)C12-C13	8049, 8050	1.986558558	-0.574602286 Hartree
27	BD(1)C12-H19	8051, 8052	1.983767376	-0.469763724 Hartree
28	BD(1)C12-H20	8053, 8054	1.983159897	-0.468908232 Hartree
29	BD(1)C13-C14	8055, 8056	1.983842131	-0.571768976 Hartree
30	BD(1)C13-H17	8057, 8058	1.984206635	-0.472221071 Hartree
31	BD(1)C13-H18	8059, 8060	1.981864322	-0.468592983 Hartree
32	BD(1)C14-H15	8061, 8062	1.970495398	-0.475176886 Hartree
33	BD(1)C14-H16	8063, 8064	1.974581006	-0.477204917 Hartree
34	CR(1)C1	8065	1.999315508	-10.049095078 Hartree
35	CR(1)C2	8066	1.999318276	-10.046934197 Hartree
36	CR(1)C3	8067	1.999265827	-10.040138900 Hartree
37	CR(1)C4	8068	1.999088078	-10.038120822 Hartree
38	CR(1)C5	8069	1.998810193	-10.000698045 Hartree
39	CR(1)C6	8070	1.999180116	-10.038545882 Hartree
40	CR(1)C9	8071	1.998798383	-10.001586374 Hartree
41	CR(1)C10	8072	1.999082757	-10.037119831 Hartree
42	CR(1)C11	8073	1.999267404	-10.041703742 Hartree
43	CR(1)C12	8074	1.999333423	-10.048288118 Hartree
44	CR(1)C13	8075	1.999342813	-10.048326590 Hartree
45	CR(1)C14	8076	1.999170825	-10.038639535 Hartree
46	RY*(1)C1	8077	0.003472994	1.164652537 Hartree
47	RY*(2)C1	8078	0.001325853	1.070008320 Hartree
48	RY*(3)C1	8079	0.001087333	0.722544019 Hartree
49	RY*(4)C1	8080	0.000338092	1.549739584 Hartree
50	RY*(5)C1	8081	0.000254034	1.886410842 Hartree
51	RY*(6)C1	8082	0.000116730	2.185867404 Hartree
52	RY*(7)C1	8083	0.000063050	1.923347692 Hartree
53	RY*(8)C1	8084	0.000014306	1.946318865 Hartree
54	RY*(9)C1	8085	0.000020183	2.209726970 Hartree
55	RY*(10)C1	8086	0.000001072	3.828440922 Hartree
56	RY*(1)C2	8087	0.003451034	1.130759981 Hartree
57	RY*(2)C2	8088	0.001372716	1.064561622 Hartree
58	RY*(3)C2	8089	0.001035874	0.762767758 Hartree
59	RY*(4)C2	8090	0.000400299	1.541223702 Hartree
60	RY*(5)C2	8091	0.000247679	1.886402916 Hartree
61	RY*(6)C2	8092	0.000096928	2.167363715 Hartree
62	RY*(7)C2	8093	0.000065540	2.010489775 Hartree
63	RY*(8)C2	8094	0.000016513	2.000551296 Hartree
64	RY*(9)C2	8095	0.000002470	3.877785382 Hartree
65	RY*(10)C2	8096	0.000010023	2.034830241 Hartree
66	RY*(1)C3	8097	0.004897834	1.145709656 Hartree
67	RY*(2)C3	8098	0.001334954	0.955108008 Hartree
68	RY*(3)C3	8099	0.001304861	0.901068626 Hartree
69	RY*(4)C3	8100	0.000317619	1.590031722 Hartree
70	RY*(5)C3	8101	0.000231247	1.894346110 Hartree
71	RY*(6)C3	8102	0.000129576	1.934441097 Hartree
72	RY*(7)C3	8103	0.000091084	2.138478929 Hartree
73	RY*(8)C3	8104	0.000041078	2.102006882 Hartree
74	RY*(9)C3	8105	0.000004335	4.076260357 Hartree
75	RY*(10)C3	8106	0.000012078	2.007367753 Hartree
76	RY*(1)C4	8107	0.004275356	1.128057306 Hartree
77	RY*(2)C4	8108	0.003103723	1.015081453 Hartree
78	RY*(3)C4	8109	0.002236366	1.075372207 Hartree
79	RY*(4)C4	8110	0.001011871	1.748510066 Hartree
80	RY*(5)C4	8111	0.000563873	1.901309587 Hartree
81	RY*(6)C4	8112	0.000258151	2.096974251 Hartree
82	RY*(7)C4	8113	0.000122088	2.216941491 Hartree
83	RY*(8)C4	8114	0.000066823	2.103459370 Hartree
84	RY*(9)C4	8115	0.000021273	2.138007334 Hartree
85	RY*(10)C4	8116	0.000013643	4.159368703 Hartree
86	RY*(1)C5	8117	0.004277994	1.070377403 Hartree
87	RY*(2)C5	8118	0.003581426	1.130589953 Hartree
88	RY*(3)C5	8119	0.002568980	1.257081758 Hartree
89	RY*(4)C5	8120	0.001420577	1.152510655 Hartree
90	RY*(5)C5	8121	0.000518762	2.147138137 Hartree
91	RY*(6)C5	8122	0.000344905	2.059590726 Hartree
92	RY*(7)C5	8123	0.000127736	2.372268259 Hartree
93	RY*(8)C5	8124	0.000077645	2.042177480 Hartree
94	RY*(9)C5	8125	0.000021885	4.242823646 Hartree
95	RY*(10)C5	8126	0.000025324	2.325846371 Hartree
96	RY*(1)C6	8127	0.004359458	1.125574606 Hartree
97	RY*(2)C6	8128	0.001580719	0.840668800 Hartree
98	RY*(3)C6	8129	0.001107370	1.166613565 Hartree
99	RY*(4)C6	8130	0.000333853	1.625130552 Hartree
100	RY*(5)C6	8131	0.000255604	1.641424963 Hartree
101	RY*(6)C6	8132	0.000111949	1.995741923 Hartree
102	RY*(7)C6	8133	0.000053583	1.951387091 Hartree
103	RY*(8)C6	8134	0.000013862	2.106686414 Hartree
104	RY*(9)C6	8135	0.000013226	4.236556468 Hartree
105	RY*(10)C6	8136	0.000005591	2.017948252 Hartree
106	RY*(1)H7	8137	0.001243791	0.673050644 Hartree
107	RY*(1)H8	8138	0.001966459	0.681444267 Hartree
108	RY*(1)C9	8139	0.004130666	1.097248752 Hartree
109	RY*(2)C9	8140	0.003660146	0.910237831 Hartree
110	RY*(3)C9	8141	0.002871299	1.324835709 Hartree
111	RY*(4)C9	8142	0.001662369	1.192386432 Hartree
112	RY*(5)C9	8143	0.000572865	2.119588015 Hartree
113	RY*(6)C9	8144	0.000335658	2.052282694 Hartree
114	RY*(7)C9	8145	0.000127875	2.492481885 Hartree
115	RY*(8)C9	8146	0.000077558	2.033367948 Hartree
116	RY*(9)C9	8147	0.000021982	4.309132240 Hartree
117	RY*(10)C9	8148	0.000024713	2.233510949 Hartree
118	RY*(1)C10	8149	0.003940247	1.190968365 Hartree
119	RY*(2)C10	8150	0.002984584	0.957289479 Hartree
120	RY*(3)C10	8151	0.002020856	1.045725247 Hartree
121	RY*(4)C10	8152	0.001049778	1.812006183 Hartree
122	RY*(5)C10	8153	0.000551609	1.863758491 Hartree
123	RY*(6)C10	8154	0.000222075	2.092769128 Hartree
124	RY*(7)C10	8155	0.000150456	2.142658427 Hartree
125	RY*(8)C10	8156	0.000079871	2.207995828 Hartree
126	RY*(9)C10	8157	0.000028782	2.139676407 Hartree
127	RY*(10)C10	8158	0.000011648	4.112095612 Hartree
128	RY*(1)C11	8159	0.004197810	1.140746116 Hartree
129	RY*(2)C11	8160	0.001412173	1.081221829 Hartree
130	RY*(3)C11	8161	0.001241964	0.789333783 Hartree
131	RY*(4)C11	8162	0.000397518	1.736395893 Hartree
132	RY*(5)C11	8163	0.000242085	1.678298646 Hartree
133	RY*(6)C11	8164	0.000104822	2.065846397 Hartree
134	RY*(7)C11	8165	0.000078823	2.124327760 Hartree
135	RY*(8)C11	8166	0.000034380	2.003893671 Hartree
136	RY*(9)C11	8167	0.000007075	4.103429791 Hartree
137	RY*(10)C11	8168	0.000016373	2.054672784 Hartree
138	RY*(1)C12	8169	0.003464975	1.043204228 Hartree
139	RY*(2)C12	8170	0.001850557	0.906131736 Hartree
140	RY*(3)C12	8171	0.000999974	0.724370074 Hartree
141	RY*(4)C12	8172	0.000505821	1.671083174 Hartree
142	RY*(5)C12	8173	0.000299564	1.840920861 Hartree
143	RY*(6)C12	8174	0.000108712	2.199922184 Hartree
144	RY*(7)C12	8175	0.000029346	2.093763630 Hartree
145	RY*(8)C12	8176	0.000007326	2.053148619 Hartree
146	RY*(9)C12	8177	0.000005542	3.889367209 Hartree
147	RY*(10)C12	8178	0.000009641	2.033306029 Hartree
148	RY*(1)C13	8179	0.003363203	1.207301437 Hartree
149	RY*(2)C13	8180	0.001560790	0.984420415 Hartree
150	RY*(3)C13	8181	0.001010373	0.714544103 Hartree
151	RY*(4)C13	8182	0.000398152	1.658596726 Hartree
152	RY*(5)C13	8183	0.000260372	1.819813940 Hartree
153	RY*(6)C13	8184	0.000105571	2.209758673 Hartree
154	RY*(7)C13	8185	0.000049589	2.146985822 Hartree
155	RY*(8)C13	8186	0.000005736	3.776535788 Hartree
156	RY*(9)C13	8187	0.000006233	2.001673239 Hartree
157	RY*(10)C13	8188	0.000012253	2.080731328 Hartree
158	RY*(1)C14	8189	0.002868068	1.178677372 Hartree
159	RY*(2)C14	8190	0.001911022	0.878377295 Hartree
160	RY*(3)C14	8191	0.001229233	0.827089422 Hartree
161	RY*(4)C14	8192	0.000520647	1.512806538 Hartree
162	RY*(5)C14	8193	0.000335452	1.909608876 Hartree
163	RY*(6)C14	8194	0.000081549	2.155304729 Hartree
164	RY*(7)C14	8195	0.000055822	2.049829661 Hartree
165	RY*(8)C14	8196	0.000019207	2.049841019 Hartree
166	RY*(9)C14	8197	0.000004361	3.993606494 Hartree
167	RY*(10)C14	8198	0.000006640	2.107681320 Hartree
168	RY*(1)H15	8199	0.001547224	0.677650639 Hartree
169	RY*(1)H16	8200	0.001276731	0.666712156 Hartree
170	RY*(1)H17	8201	0.001060683	0.655007854 Hartree
171	RY*(1)H18	8202	0.001456509	0.694018232 Hartree
172	RY*(1)H19	8203	0.001320685	0.666918360 Hartree
173	RY*(1)H20	8204	0.001290629	0.668214437 Hartree
174	RY*(1)H21	8205	0.001516778	0.751252816 Hartree
175	RY*(1)H22	8206	0.001403807	0.662702714 Hartree
176	RY*(1)H23	8207	0.001869966	0.664000907 Hartree
177	RY*(1)H24	8208	0.002061954	0.658501571 Hartree
178	RY*(1)H25	8209	0.001418776	0.667932435 Hartree
179	RY*(1)H26	8210	0.001674770	0.756011773 Hartree
180	RY*(1)H27	8211	0.001813239	0.685475804 Hartree
181	RY*(1)H28	8212	0.001145714	0.665522202 Hartree
182	RY*(1)H29	8213	0.001830348	0.682951151 Hartree
183	RY*(1)H30	8214	0.001239870	0.659405919 Hartree
184	BD*(1)C1-C2		0.014552939	0.386523391 Hartree
185	BD*(1)C1-C6		0.015807471	0.392176568 Hartree
186	BD*(1)C1-H29		0.015045159	0.429412798 Hartree
187	BD*(1)C1-H30		0.011883904	0.439178429 Hartree
188	BD*(1)C2-C3		0.014168107	0.389909261 Hartree
189	BD*(1)C2-H27		0.016066494	0.431325139 Hartree
190	BD*(1)C2-H28		0.009927058	0.438472261 Hartree
191	BD*(1)C3-C4		0.021675252	0.409673494 Hartree
192	BD*(1)C3-H25		0.013915728	0.441295166 Hartree
193	BD*(1)C3-H26		0.016059681	0.439327104 Hartree
194	BD*(1)C4-C5		0.022235692	0.431377577 Hartree
195	BD*(1)C4-C10		0.019507836	0.359193903 Hartree
196	BD*(1)C4-H24		0.025123651	0.443224272 Hartree
197	BD*(1)C5-C6		0.035699242	0.469341726 Hartree
198	BD*(1)C5-C9		0.022680443	0.719234165 Hartree
199	BD*(2)C5-C9		0.099857587	0.100123508 Hartree
200	BD*(1)C6-H7		0.011930298	0.436049452 Hartree
201	BD*(1)C6-H8		0.018732759	0.427747490 Hartree
202	BD*(1)C9-C10		0.022036186	0.424913636 Hartree
203	BD*(1)C9-C14		0.034965749	0.467417310 Hartree
204	BD*(1)C10-C11		0.020866617	0.408484366 Hartree
205	BD*(1)C10-H23		0.025550864	0.444737371 Hartree
206	BD*(1)C11-C12		0.013373863	0.392189438 Hartree
207	BD*(1)C11-H21		0.014765914	0.433673369 Hartree
208	BD*(1)C11-H22		0.014766026	0.443921149 Hartree
209	BD*(1)C12-C13		0.014087339	0.388191887 Hartree
210	BD*(1)C12-H19		0.011061591	0.435833180 Hartree
211	BD*(1)C12-H20		0.010702878	0.436347037 Hartree
212	BD*(1)C13-C14		0.012774105	0.393175654 Hartree
213	BD*(1)C13-H17		0.010138538	0.441183809 Hartree
214	BD*(1)C13-H18		0.013365412	0.430823568 Hartree
215	BD*(1)C14-H15		0.017736563	0.429981127 Hartree
216	BD*(1)C14-H16		0.013672929	0.435620739 Hartree

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GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER

WebMO Job Summary

610685: 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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