WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₈H₁₂
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-312.020078458 Hartree
Dipole Moment	0.6509 Debye
Server	default (2770071)
CPU time	52.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.5166504	0.08394642136
b	1.2362359	0.04123639094
c	0.8678116	0.02894707912

Molecular Orbitals

Display Range		- / 144
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18456 Hartree
2	-	2	-10.18381 Hartree
3	-	2	-10.18363 Hartree
4	-	2	-10.18363 Hartree
5	-	2	-10.18094 Hartree
6	-	2	-10.18094 Hartree
7	-	2	-10.18082 Hartree
8	-	2	-10.18082 Hartree
9	-	2	-0.80958 Hartree
10	-	2	-0.78361 Hartree
11	-	2	-0.74907 Hartree
12	-	2	-0.69782 Hartree
13	-	2	-0.65946 Hartree
14	-	2	-0.59267 Hartree
15	-	2	-0.55463 Hartree
16	-	2	-0.50752 Hartree
17	-	2	-0.47461 Hartree
18	-	2	-0.45114 Hartree
19	-	2	-0.42278 Hartree
20	-	2	-0.40905 Hartree
21	-	2	-0.40838 Hartree
22	-	2	-0.40546 Hartree
23	-	2	-0.38917 Hartree
24	-	2	-0.37330 Hartree
25	-	2	-0.35220 Hartree
26	-	2	-0.34236 Hartree
27	-	2	-0.33102 Hartree
28	-	2	-0.30442 Hartree
29	-	2	-0.25969 Hartree
30	-	2	-0.19726 Hartree
31	-	0	-0.03291 Hartree
32	-	0	0.04628 Hartree
33	-	0	0.09344 Hartree
34	-	0	0.11421 Hartree
35	-	0	0.12030 Hartree
36	-	0	0.12087 Hartree
37	-	0	0.13547 Hartree
38	-	0	0.14458 Hartree
39	-	0	0.16492 Hartree
40	-	0	0.17062 Hartree
41	-	0	0.17789 Hartree
42	-	0	0.18638 Hartree
43	-	0	0.19138 Hartree
44	-	0	0.19663 Hartree
45	-	0	0.21054 Hartree
46	-	0	0.24643 Hartree
47	-	0	0.27362 Hartree
48	-	0	0.32254 Hartree
49	-	0	0.35232 Hartree
50	-	0	0.40107 Hartree
51	-	0	0.40829 Hartree
52	-	0	0.45609 Hartree
53	-	0	0.48069 Hartree
54	-	0	0.52111 Hartree
55	-	0	0.54116 Hartree
56	-	0	0.54854 Hartree
57	-	0	0.55653 Hartree
58	-	0	0.57261 Hartree
59	-	0	0.57914 Hartree
60	-	0	0.58845 Hartree
61	-	0	0.59703 Hartree
62	-	0	0.61978 Hartree
63	-	0	0.64684 Hartree
64	-	0	0.65896 Hartree
65	-	0	0.67759 Hartree
66	-	0	0.69437 Hartree
67	-	0	0.72397 Hartree
68	-	0	0.72641 Hartree
69	-	0	0.73118 Hartree
70	-	0	0.74514 Hartree
71	-	0	0.77381 Hartree
72	-	0	0.78175 Hartree
73	-	0	0.84482 Hartree
74	-	0	0.86294 Hartree
75	-	0	0.86621 Hartree
76	-	0	0.87449 Hartree
77	-	0	0.87925 Hartree
78	-	0	0.89777 Hartree
79	-	0	0.90834 Hartree
80	-	0	0.91428 Hartree
81	-	0	0.91791 Hartree
82	-	0	0.92979 Hartree
83	-	0	0.93884 Hartree
84	-	0	0.95373 Hartree
85	-	0	0.96074 Hartree
86	-	0	1.00596 Hartree
87	-	0	1.01803 Hartree
88	-	0	1.02441 Hartree
89	-	0	1.09863 Hartree
90	-	0	1.18082 Hartree
91	-	0	1.18767 Hartree
92	-	0	1.21856 Hartree
93	-	0	1.30349 Hartree
94	-	0	1.32495 Hartree
95	-	0	1.35923 Hartree
96	-	0	1.37185 Hartree
97	-	0	1.40996 Hartree
98	-	0	1.44028 Hartree
99	-	0	1.53860 Hartree
100	-	0	1.54554 Hartree
101	-	0	1.61993 Hartree
102	-	0	1.64432 Hartree
103	-	0	1.66624 Hartree
104	-	0	1.73284 Hartree
105	-	0	1.77474 Hartree
106	-	0	1.80411 Hartree
107	-	0	1.88132 Hartree
108	-	0	1.89198 Hartree
109	-	0	1.91462 Hartree
110	-	0	1.92767 Hartree
111	-	0	1.97419 Hartree
112	-	0	1.98434 Hartree
113	-	0	2.01039 Hartree
114	-	0	2.07141 Hartree
115	-	0	2.08691 Hartree
116	-	0	2.11289 Hartree
117	-	0	2.17148 Hartree
118	-	0	2.22153 Hartree
119	-	0	2.23717 Hartree
120	-	0	2.27071 Hartree
121	-	0	2.29769 Hartree
122	-	0	2.31649 Hartree
123	-	0	2.33406 Hartree
124	-	0	2.37646 Hartree
125	-	0	2.41548 Hartree
126	-	0	2.44087 Hartree
127	-	0	2.44502 Hartree
128	-	0	2.55122 Hartree
129	-	0	2.60060 Hartree
130	-	0	2.64784 Hartree
131	-	0	2.68510 Hartree
132	-	0	2.77327 Hartree
133	-	0	2.87060 Hartree
134	-	0	2.94263 Hartree
135	-	0	2.95372 Hartree
136	-	0	3.22996 Hartree
137	-	0	4.09390 Hartree
138	-	0	4.12270 Hartree
139	-	0	4.15877 Hartree
140	-	0	4.20045 Hartree
141	-	0	4.31158 Hartree
142	-	0	4.37026 Hartree
143	-	0	4.43495 Hartree
144	-	0	4.60269 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.70096
2	C	-0.18203
3	C	-0.26929
4	C	-0.23378
5	C	-0.23378
6	C	-0.26929
7	C	-0.18203
8	C	-0.70096
9	H	0.23815
10	H	0.23160
11	H	0.23961
12	H	0.22624
13	H	0.22164
14	H	0.22882
15	H	0.22882
16	H	0.22164
17	H	0.22624
18	H	0.23815
19	H	0.23160
20	H	0.23961

Natural Atomic Orbitals

Display Range		- / 144
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999415988	-10.050790688 Hartree
2	C1 Val(2S)	1.105220531	-0.254325866 Hartree
3	C1 Ryd(3S)	0.000292215	1.285674906 Hartree
4	C1 Ryd(4S)	0.000007254	4.187295597 Hartree
5	C1 Val(2p)	1.237330883	-0.081591090 Hartree
6	C1 Ryd(3p)	0.001449756	0.642246432 Hartree
7	C1 Val(2p)	1.172869765	-0.076590698 Hartree
8	C1 Ryd(3p)	0.000703337	0.589277520 Hartree
9	C1 Val(2p)	1.178897915	-0.076599260 Hartree
10	C1 Ryd(3p)	0.001445364	0.596425631 Hartree
11	C1 Ryd(3d)	0.001063788	2.223121738 Hartree
12	C1 Ryd(3d)	0.000421145	1.950255292 Hartree
13	C1 Ryd(3d)	0.000796425	2.215811495 Hartree
14	C1 Ryd(3d)	0.000267944	1.856671964 Hartree
15	C1 Ryd(3d)	0.000781092	2.065351141 Hartree
16	C2 Cor(1S)	1.999056491	-10.039579973 Hartree
17	C2 Val(2S)	0.970661867	-0.171208420 Hartree
18	C2 Ryd(3S)	0.001064592	1.079923627 Hartree
19	C2 Ryd(4S)	0.000038478	4.123637387 Hartree
20	C2 Val(2p)	1.094447496	-0.058180085 Hartree
21	C2 Ryd(3p)	0.002907405	0.813157017 Hartree
22	C2 Val(2p)	1.058812099	-0.056479660 Hartree
23	C2 Ryd(3p)	0.003170399	0.869812285 Hartree
24	C2 Val(2p)	1.046193422	-0.034393503 Hartree
25	C2 Ryd(3p)	0.002727643	0.666636308 Hartree
26	C2 Ryd(3d)	0.000826789	2.123956644 Hartree
27	C2 Ryd(3d)	0.000520704	2.243767570 Hartree
28	C2 Ryd(3d)	0.000597495	2.243649236 Hartree
29	C2 Ryd(3d)	0.000212112	1.909691716 Hartree
30	C2 Ryd(3d)	0.000790495	2.230150246 Hartree
31	C3 Cor(1S)	1.999025554	-10.034182637 Hartree
32	C3 Val(2S)	0.964555691	-0.160237650 Hartree
33	C3 Ryd(3S)	0.001053760	1.152933663 Hartree
34	C3 Ryd(4S)	0.000029717	4.036914668 Hartree
35	C3 Val(2p)	1.118235970	-0.064668284 Hartree
36	C3 Ryd(3p)	0.002287649	0.824626174 Hartree
37	C3 Val(2p)	1.098213406	-0.058079125 Hartree
38	C3 Ryd(3p)	0.004140118	0.866475218 Hartree
39	C3 Val(2p)	1.075075497	-0.035250470 Hartree
40	C3 Ryd(3p)	0.003760295	0.724044353 Hartree
41	C3 Ryd(3d)	0.000811803	2.139009334 Hartree
42	C3 Ryd(3d)	0.000517794	2.259945767 Hartree
43	C3 Ryd(3d)	0.000645020	2.286663260 Hartree
44	C3 Ryd(3d)	0.000219435	1.893213267 Hartree
45	C3 Ryd(3d)	0.000714084	2.294739537 Hartree
46	C4 Cor(1S)	1.999067059	-10.039625428 Hartree
47	C4 Val(2S)	0.960751690	-0.160864225 Hartree
48	C4 Ryd(3S)	0.000898719	1.215192406 Hartree
49	C4 Ryd(4S)	0.000030900	3.961704861 Hartree
50	C4 Val(2p)	1.018884230	-0.081346474 Hartree
51	C4 Ryd(3p)	0.002639119	0.678818154 Hartree
52	C4 Val(2p)	1.093034507	-0.029934094 Hartree
53	C4 Ryd(3p)	0.003018056	0.730821210 Hartree
54	C4 Val(2p)	1.147621262	-0.036506032 Hartree
55	C4 Ryd(3p)	0.004957694	1.020292217 Hartree
56	C4 Ryd(3d)	0.000560713	2.170956093 Hartree
57	C4 Ryd(3d)	0.000266590	1.900765416 Hartree
58	C4 Ryd(3d)	0.000739012	2.320114085 Hartree
59	C4 Ryd(3d)	0.000542485	2.210980662 Hartree
60	C4 Ryd(3d)	0.000772866	2.235023293 Hartree
61	C5 Cor(1S)	1.999067059	-10.039625428 Hartree
62	C5 Val(2S)	0.960751690	-0.160864225 Hartree
63	C5 Ryd(3S)	0.000898719	1.215192406 Hartree
64	C5 Ryd(4S)	0.000030900	3.961704861 Hartree
65	C5 Val(2p)	1.018884230	-0.081346474 Hartree
66	C5 Ryd(3p)	0.002639119	0.678818154 Hartree
67	C5 Val(2p)	1.093034507	-0.029934094 Hartree
68	C5 Ryd(3p)	0.003018056	0.730821210 Hartree
69	C5 Val(2p)	1.147621262	-0.036506032 Hartree
70	C5 Ryd(3p)	0.004957694	1.020292217 Hartree
71	C5 Ryd(3d)	0.000560713	2.170956093 Hartree
72	C5 Ryd(3d)	0.000266590	1.900765416 Hartree
73	C5 Ryd(3d)	0.000739012	2.320114085 Hartree
74	C5 Ryd(3d)	0.000542485	2.210980662 Hartree
75	C5 Ryd(3d)	0.000772866	2.235023293 Hartree
76	C6 Cor(1S)	1.999025554	-10.034182637 Hartree
77	C6 Val(2S)	0.964555691	-0.160237650 Hartree
78	C6 Ryd(3S)	0.001053760	1.152933663 Hartree
79	C6 Ryd(4S)	0.000029717	4.036914668 Hartree
80	C6 Val(2p)	1.118235970	-0.064668284 Hartree
81	C6 Ryd(3p)	0.002287649	0.824626174 Hartree
82	C6 Val(2p)	1.098213406	-0.058079125 Hartree
83	C6 Ryd(3p)	0.004140118	0.866475218 Hartree
84	C6 Val(2p)	1.075075497	-0.035250470 Hartree
85	C6 Ryd(3p)	0.003760295	0.724044353 Hartree
86	C6 Ryd(3d)	0.000811803	2.139009334 Hartree
87	C6 Ryd(3d)	0.000517794	2.259945767 Hartree
88	C6 Ryd(3d)	0.000645020	2.286663260 Hartree
89	C6 Ryd(3d)	0.000219435	1.893213267 Hartree
90	C6 Ryd(3d)	0.000714084	2.294739537 Hartree
91	C7 Cor(1S)	1.999056491	-10.039579973 Hartree
92	C7 Val(2S)	0.970661867	-0.171208420 Hartree
93	C7 Ryd(3S)	0.001064592	1.079923627 Hartree
94	C7 Ryd(4S)	0.000038478	4.123637388 Hartree
95	C7 Val(2p)	1.094447496	-0.058180085 Hartree
96	C7 Ryd(3p)	0.002907405	0.813157017 Hartree
97	C7 Val(2p)	1.058812099	-0.056479660 Hartree
98	C7 Ryd(3p)	0.003170399	0.869812285 Hartree
99	C7 Val(2p)	1.046193422	-0.034393503 Hartree
100	C7 Ryd(3p)	0.002727643	0.666636308 Hartree
101	C7 Ryd(3d)	0.000826789	2.123956644 Hartree
102	C7 Ryd(3d)	0.000520704	2.243767570 Hartree
103	C7 Ryd(3d)	0.000597495	2.243649236 Hartree
104	C7 Ryd(3d)	0.000212112	1.909691716 Hartree
105	C7 Ryd(3d)	0.000790495	2.230150246 Hartree
106	C8 Cor(1S)	1.999415988	-10.050790688 Hartree
107	C8 Val(2S)	1.105220531	-0.254325866 Hartree
108	C8 Ryd(3S)	0.000292215	1.285674906 Hartree
109	C8 Ryd(4S)	0.000007254	4.187295597 Hartree
110	C8 Val(2p)	1.237330883	-0.081591090 Hartree
111	C8 Ryd(3p)	0.001449756	0.642246432 Hartree
112	C8 Val(2p)	1.172869765	-0.076590698 Hartree
113	C8 Ryd(3p)	0.000703337	0.589277520 Hartree
114	C8 Val(2p)	1.178897915	-0.076599260 Hartree
115	C8 Ryd(3p)	0.001445364	0.596425631 Hartree
116	C8 Ryd(3d)	0.001063788	2.223121738 Hartree
117	C8 Ryd(3d)	0.000421145	1.950255292 Hartree
118	C8 Ryd(3d)	0.000796425	2.215811495 Hartree
119	C8 Ryd(3d)	0.000267944	1.856671964 Hartree
120	C8 Ryd(3d)	0.000781092	2.065351141 Hartree
121	H9 Val(1S)	0.760647489	0.082164200 Hartree
122	H9 Ryd(2S)	0.001199260	0.650116661 Hartree
123	H10 Val(1S)	0.767335036	0.087142219 Hartree
124	H10 Ryd(2S)	0.001069077	0.660456780 Hartree
125	H11 Val(1S)	0.759245515	0.083872756 Hartree
126	H11 Ryd(2S)	0.001142000	0.649654936 Hartree
127	H12 Val(1S)	0.772461721	0.102877016 Hartree
128	H12 Ryd(2S)	0.001296855	0.666060973 Hartree
129	H13 Val(1S)	0.776951106	0.090846825 Hartree
130	H13 Ryd(2S)	0.001405522	0.620419411 Hartree
131	H14 Val(1S)	0.769924428	0.094612785 Hartree
132	H14 Ryd(2S)	0.001260408	0.614398718 Hartree
133	H15 Val(1S)	0.769924428	0.094612785 Hartree
134	H15 Ryd(2S)	0.001260408	0.614398718 Hartree
135	H16 Val(1S)	0.776951106	0.090846825 Hartree
136	H16 Ryd(2S)	0.001405522	0.620419411 Hartree
137	H17 Val(1S)	0.772461721	0.102877016 Hartree
138	H17 Ryd(2S)	0.001296855	0.666060973 Hartree
139	H18 Val(1S)	0.760647489	0.082164200 Hartree
140	H18 Ryd(2S)	0.001199260	0.650116661 Hartree
141	H19 Val(1S)	0.767335036	0.087142219 Hartree
142	H19 Ryd(2S)	0.001069077	0.660456780 Hartree
143	H20 Val(1S)	0.759245515	0.083872756 Hartree
144	H20 Ryd(2S)	0.001142000	0.649654936 Hartree

Natural Hybrid Orbitals

Display Range		- / 144
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.72%)p2.48(71.24%)d0.00(0.04%)	1.007885882	-0.089592340 Hartree
2	BD(1)C2(C1) 2s(32.91%)p2.04(67.06%)d0.00(0.04%)	0.988848082	-0.080685801 Hartree
3	BD(1)C1(H18) 1s(23.50%)p3.25(76.44%)d0.00(0.06%)	1.228704634	-0.127754060 Hartree
4	BD(1)H18(C1) 18s(100.00%)	0.760644946	0.083220334 Hartree
5	BD(1)C1(H19) 1s(24.23%)p3.12(75.71%)d0.00(0.06%)	1.230763664	-0.126859332 Hartree
6	BD(1)H19(C1) 19s(100.00%)	0.767333825	0.087863228 Hartree
7	BD(1)C1(H20) 1s(23.56%)p3.24(76.38%)d0.00(0.06%)	1.230448044	-0.127749100 Hartree
8	BD(1)H20(C1) 20s(100.00%)	0.759243261	0.084869715 Hartree
9	BD(1)C2(C3) 2s(38.08%)p1.62(61.88%)d0.00(0.04%)	0.992469976	-0.013503713 Hartree
10	BD(1)C3(C2) 3s(38.49%)p1.60(61.47%)d0.00(0.03%)	1.008024357	-0.027435560 Hartree
11	BD(2)C2(C3) 2s(0.48%)p99.99(99.45%)d0.15(0.07%)	0.970058589	-0.090720585 Hartree
12	BD(2)C3(C2) 3s(0.39%)p99.99(99.56%)d0.14(0.05%)	1.032279315	-0.091404216 Hartree
13	BD(1)C2(H17) 2s(28.55%)p2.50(71.38%)d0.00(0.06%)	1.222843090	-0.117590614 Hartree
14	BD(1)H17(C2) 17s(100.00%)	0.772455708	0.104439526 Hartree
15	BD(1)C3(C4) 3s(33.84%)p1.95(66.12%)d0.00(0.04%)	1.003129565	-0.064957099 Hartree
16	BD(1)C4(C3) 4s(34.19%)p1.92(65.76%)d0.00(0.04%)	0.998209551	-0.066604722 Hartree
17	BD(1)C3(H16) 3s(27.30%)p2.66(72.64%)d0.00(0.06%)	1.216813538	-0.116653871 Hartree
18	BD(1)H16(C3) 16s(100.00%)	0.776945647	0.092290919 Hartree
19	BD(1)C4(C5) 4s(38.97%)p1.57(60.99%)d0.00(0.04%)	1.000056170	-0.022952492 Hartree
20	BD(1)C5(C4) 5s(38.97%)p1.57(60.99%)d0.00(0.04%)	1.000056170	-0.022952492 Hartree
21	BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.010113903	-0.091378845 Hartree
22	BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.010113903	-0.091378845 Hartree
23	BD(1)C4(H15) 4s(26.84%)p2.72(73.10%)d0.00(0.06%)	1.215852196	-0.110103032 Hartree
24	BD(1)H15(C4) 15s(100.00%)	0.769922181	0.095555929 Hartree
25	BD(1)C5(C6) 5s(34.19%)p1.92(65.76%)d0.00(0.04%)	0.998209551	-0.066604722 Hartree
26	BD(1)C6(C5) 6s(33.84%)p1.95(66.12%)d0.00(0.04%)	1.003129565	-0.064957099 Hartree
27	BD(1)C5(H14) 5s(26.84%)p2.72(73.10%)d0.00(0.06%)	1.215852196	-0.110103032 Hartree
28	BD(1)H14(C5) 14s(100.00%)	0.769922181	0.095555929 Hartree
29	BD(1)C6(C7) 6s(38.49%)p1.60(61.47%)d0.00(0.03%)	1.008024357	-0.027435560 Hartree
30	BD(1)C7(C6) 7s(38.08%)p1.62(61.88%)d0.00(0.04%)	0.992469976	-0.013503713 Hartree
31	BD(2)C6(C7) 6s(0.39%)p99.99(99.56%)d0.14(0.05%)	1.032279315	-0.091404216 Hartree
32	BD(2)C7(C6) 7s(0.48%)p99.99(99.45%)d0.15(0.07%)	0.970058589	-0.090720585 Hartree
33	BD(1)C6(H13) 6s(27.30%)p2.66(72.64%)d0.00(0.06%)	1.216813538	-0.116653871 Hartree
34	BD(1)H13(C6) 13s(100.00%)	0.776945647	0.092290919 Hartree
35	BD(1)C7(C8) 7s(32.91%)p2.04(67.06%)d0.00(0.04%)	0.988848082	-0.080685801 Hartree
36	BD(1)C8(C7) 8s(28.72%)p2.48(71.24%)d0.00(0.04%)	1.007885882	-0.089592340 Hartree
37	BD(1)C7(H12) 7s(28.55%)p2.50(71.38%)d0.00(0.06%)	1.222843090	-0.117590614 Hartree
38	BD(1)H12(C7) 12s(100.00%)	0.772455708	0.104439526 Hartree
39	BD(1)C8(H9) 8s(23.50%)p3.25(76.44%)d0.00(0.06%)	1.228704634	-0.127754060 Hartree
40	BD(1)H9(C8) 9s(100.00%)	0.760644946	0.083220334 Hartree
41	BD(1)C8(H10) 8s(24.23%)p3.12(75.71%)d0.00(0.06%)	1.230763664	-0.126859332 Hartree
42	BD(1)H10(C8) 10s(100.00%)	0.767333825	0.087863228 Hartree
43	BD(1)C8(H11) 8s(23.56%)p3.24(76.38%)d0.00(0.06%)	1.230448044	-0.127749100 Hartree
44	BD(1)H11(C8) 11s(100.00%)	0.759243261	0.084869715 Hartree
45	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999416097	-10.050628415 Hartree
46	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999061828	-10.039927357 Hartree
47	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999028489	-10.034611089 Hartree
48	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999069780	-10.040046188 Hartree
49	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999069780	-10.040046188 Hartree
50	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999028489	-10.034611089 Hartree
51	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999061828	-10.039927357 Hartree
52	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999416097	-10.050628415 Hartree
53	RY*(1)C1 s(0.39%)p99.99(91.44%)d21.13(8.17%)	0.002647390	0.783603567 Hartree
54	RY*(2)C1 s(1.25%)p19.87(24.89%)d58.95(73.85%)	0.000579219	1.709801415 Hartree
55	RY*(3)C1 s(13.21%)p5.98(78.99%)d0.59(7.79%)	0.000444904	0.768415930 Hartree
56	RY*(4)C1 s(20.03%)p0.30(6.07%)d3.69(73.90%)	0.000024870	2.420427539 Hartree
57	RY*(5)C1 s(2.23%)p33.73(75.05%)d10.21(22.72%)	0.000029040	0.956731332 Hartree
58	RY*(6)C1 s(76.84%)p0.02(1.61%)d0.28(21.55%)	0.000001053	3.697280389 Hartree
59	RY*(7)C1 s(0.02%)p88.21(1.46%)d99.99(98.52%)	0.000006866	1.908323604 Hartree
60	RY*(8)C1 s(3.64%)p1.07(3.91%)d25.38(92.45%)	0.000005023	2.175195638 Hartree
61	RY*(9)C1 s(0.16%)p4.92(0.81%)d99.99(99.03%)	0.000001659	1.939492860 Hartree
62	RY*(10)C1 s(82.22%)p0.19(15.99%)d0.02(1.79%)	0.000005056	1.235545086 Hartree
63	RY*(1)C2 s(1.42%)p63.43(90.18%)d5.91(8.40%)	0.003989138	1.173878339 Hartree
64	RY*(2)C2 s(5.65%)p16.12(91.05%)d0.58(3.30%)	0.002390737	0.756480407 Hartree
65	RY*(3)C2 s(0.39%)p99.99(83.21%)d42.56(16.41%)	0.001779302	0.866344877 Hartree
66	RY*(4)C2 s(67.49%)p0.10(7.01%)d0.38(25.49%)	0.000291907	1.444398270 Hartree
67	RY*(5)C2 s(7.25%)p1.37(9.96%)d11.42(82.79%)	0.000141870	1.933867440 Hartree
68	RY*(6)C2 s(23.28%)p0.48(11.21%)d2.81(65.50%)	0.000083264	1.850379288 Hartree
69	RY*(7)C2 s(31.34%)p0.09(2.97%)d2.10(65.69%)	0.000052492	2.730098975 Hartree
70	RY*(8)C2 s(10.37%)p0.23(2.36%)d8.41(87.27%)	0.000009079	2.541843851 Hartree
71	RY*(9)C2 s(1.48%)p0.40(0.59%)d66.35(97.93%)	0.000002842	1.848905220 Hartree
72	RY*(10)C2 s(51.31%)p0.03(1.68%)d0.92(47.02%)	0.000005291	3.140771799 Hartree
73	RY*(1)C3 s(0.87%)p99.99(93.39%)d6.60(5.74%)	0.005422456	1.151857875 Hartree
74	RY*(2)C3 s(1.67%)p56.18(93.97%)d2.61(4.36%)	0.002955859	0.781496054 Hartree
75	RY*(3)C3 s(2.55%)p24.43(62.26%)d13.81(35.19%)	0.000969550	1.155009561 Hartree
76	RY*(4)C3 s(76.70%)p0.06(4.95%)d0.24(18.35%)	0.000312167	1.423197849 Hartree
77	RY*(5)C3 s(15.58%)p1.52(23.70%)d3.90(60.72%)	0.000208064	1.638791190 Hartree
78	RY*(6)C3 s(3.93%)p3.49(13.73%)d20.94(82.34%)	0.000076025	2.117076352 Hartree
79	RY*(7)C3 s(48.74%)p0.06(3.01%)d0.99(48.24%)	0.000036256	3.216364048 Hartree
80	RY*(8)C3 s(9.34%)p0.36(3.32%)d9.35(87.34%)	0.000012131	2.255833967 Hartree
81	RY*(9)C3 s(0.13%)p1.10(0.14%)d99.99(99.74%)	0.000004592	1.869473646 Hartree
82	RY*(10)C3 s(40.46%)p0.04(1.74%)d1.43(57.79%)	0.000013430	2.852108368 Hartree
83	RY*(1)C4 s(0.08%)p99.99(95.48%)d57.28(4.44%)	0.005626798	1.111392753 Hartree
84	RY*(2)C4 s(2.13%)p44.59(94.91%)d1.39(2.96%)	0.002849060	0.798695751 Hartree
85	RY*(3)C4 s(0.01%)p1.00(73.70%)d0.36(26.30%)	0.001206755	1.027113340 Hartree
86	RY*(4)C4 s(21.39%)p0.58(12.48%)d3.09(66.13%)	0.000417099	1.788062618 Hartree
87	RY*(5)C4 s(76.14%)p0.06(4.46%)d0.25(19.41%)	0.000207134	1.228460808 Hartree
88	RY*(6)C4 s(0.93%)p12.06(11.15%)d95.05(87.92%)	0.000103781	2.103659494 Hartree
89	RY*(7)C4 s(37.68%)p0.03(1.29%)d1.62(61.03%)	0.000054663	3.214816121 Hartree
90	RY*(8)C4 s(59.26%)p0.01(0.73%)d0.68(40.01%)	0.000009099	3.260615240 Hartree
91	RY*(9)C4 s(1.05%)p1.14(1.20%)d93.37(97.76%)	0.000005162	1.957162193 Hartree
92	RY*(10)C4 s(1.35%)p3.55(4.79%)d69.55(93.86%)	0.000003748	1.937499106 Hartree
93	RY*(1)C5 s(0.08%)p99.99(95.48%)d57.28(4.44%)	0.005626798	1.111392753 Hartree
94	RY*(2)C5 s(2.13%)p44.59(94.91%)d1.39(2.96%)	0.002849060	0.798695751 Hartree
95	RY*(3)C5 s(0.01%)p1.00(73.70%)d0.36(26.30%)	0.001206755	1.027113340 Hartree
96	RY*(4)C5 s(21.39%)p0.58(12.48%)d3.09(66.13%)	0.000417099	1.788062617 Hartree
97	RY*(5)C5 s(76.14%)p0.06(4.46%)d0.25(19.41%)	0.000207134	1.228460808 Hartree
98	RY*(6)C5 s(0.93%)p12.06(11.15%)d95.05(87.92%)	0.000103781	2.103659494 Hartree
99	RY*(7)C5 s(37.68%)p0.03(1.29%)d1.62(61.03%)	0.000054663	3.214816121 Hartree
100	RY*(8)C5 s(59.26%)p0.01(0.73%)d0.68(40.01%)	0.000009099	3.260615240 Hartree
101	RY*(9)C5 s(1.05%)p1.14(1.20%)d93.37(97.76%)	0.000005162	1.957162193 Hartree
102	RY*(10)C5 s(1.35%)p3.55(4.79%)d69.55(93.86%)	0.000003748	1.937499106 Hartree
103	RY*(1)C6 s(0.87%)p99.99(93.39%)d6.60(5.74%)	0.005422456	1.151857875 Hartree
104	RY*(2)C6 s(1.67%)p56.18(93.97%)d2.61(4.36%)	0.002955859	0.781496054 Hartree
105	RY*(3)C6 s(2.55%)p24.43(62.26%)d13.81(35.19%)	0.000969550	1.155009561 Hartree
106	RY*(4)C6 s(76.70%)p0.06(4.95%)d0.24(18.35%)	0.000312167	1.423197849 Hartree
107	RY*(5)C6 s(15.58%)p1.52(23.70%)d3.90(60.72%)	0.000208064	1.638791190 Hartree
108	RY*(6)C6 s(3.93%)p3.49(13.73%)d20.94(82.34%)	0.000076025	2.117076352 Hartree
109	RY*(7)C6 s(48.74%)p0.06(3.01%)d0.99(48.24%)	0.000036256	3.216364048 Hartree
110	RY*(8)C6 s(9.34%)p0.36(3.32%)d9.35(87.34%)	0.000012131	2.255833967 Hartree
111	RY*(9)C6 s(0.13%)p1.10(0.14%)d99.99(99.74%)	0.000004592	1.869473646 Hartree
112	RY*(10)C6 s(40.46%)p0.04(1.74%)d1.43(57.79%)	0.000013430	2.852108367 Hartree
113	RY*(1)C7 s(1.42%)p63.43(90.18%)d5.91(8.40%)	0.003989138	1.173878339 Hartree
114	RY*(2)C7 s(5.65%)p16.12(91.05%)d0.58(3.30%)	0.002390737	0.756480407 Hartree
115	RY*(3)C7 s(0.39%)p99.99(83.21%)d42.56(16.41%)	0.001779302	0.866344877 Hartree
116	RY*(4)C7 s(67.49%)p0.10(7.01%)d0.38(25.49%)	0.000291907	1.444398270 Hartree
117	RY*(5)C7 s(7.25%)p1.37(9.96%)d11.42(82.79%)	0.000141870	1.933867440 Hartree
118	RY*(6)C7 s(23.28%)p0.48(11.21%)d2.81(65.50%)	0.000083264	1.850379288 Hartree
119	RY*(7)C7 s(31.34%)p0.09(2.97%)d2.10(65.69%)	0.000052492	2.730098975 Hartree
120	RY*(8)C7 s(10.37%)p0.23(2.36%)d8.41(87.27%)	0.000009079	2.541843851 Hartree
121	RY*(9)C7 s(1.48%)p0.40(0.59%)d66.35(97.93%)	0.000002842	1.848905220 Hartree
122	RY*(10)C7 s(51.31%)p0.03(1.68%)d0.92(47.02%)	0.000005291	3.140771798 Hartree
123	RY*(1)C8 s(0.39%)p99.99(91.44%)d21.13(8.17%)	0.002647390	0.783603567 Hartree
124	RY*(2)C8 s(1.25%)p19.87(24.89%)d58.95(73.85%)	0.000579219	1.709801415 Hartree
125	RY*(3)C8 s(13.21%)p5.98(78.99%)d0.59(7.79%)	0.000444904	0.768415930 Hartree
126	RY*(4)C8 s(20.03%)p0.30(6.07%)d3.69(73.90%)	0.000024870	2.420427539 Hartree
127	RY*(5)C8 s(2.23%)p33.73(75.05%)d10.21(22.72%)	0.000029040	0.956731332 Hartree
128	RY*(6)C8 s(76.84%)p0.02(1.61%)d0.28(21.55%)	0.000001053	3.697280389 Hartree
129	RY*(7)C8 s(0.02%)p88.21(1.46%)d99.99(98.52%)	0.000006866	1.908323605 Hartree
130	RY*(8)C8 s(3.64%)p1.07(3.91%)d25.38(92.45%)	0.000005023	2.175195637 Hartree
131	RY*(9)C8 s(0.16%)p4.92(0.81%)d99.99(99.03%)	0.000001659	1.939492860 Hartree
132	RY*(10)C8 s(82.22%)p0.19(15.99%)d0.02(1.79%)	0.000005056	1.235545085 Hartree
133	RY*(1)H9 s(100.00%)	0.001201803	0.649060527 Hartree
134	RY*(1)H10 s(100.00%)	0.001070288	0.659735771 Hartree
135	RY*(1)H11 s(100.00%)	0.001144254	0.648657977 Hartree
136	RY*(1)H12 s(100.00%)	0.001302868	0.664498463 Hartree
137	RY*(1)H13 s(100.00%)	0.001410981	0.618975317 Hartree
138	RY*(1)H14 s(100.00%)	0.001262655	0.613455575 Hartree
139	RY*(1)H15 s(100.00%)	0.001262655	0.613455575 Hartree
140	RY*(1)H16 s(100.00%)	0.001410981	0.618975317 Hartree
141	RY*(1)H17 s(100.00%)	0.001302868	0.664498463 Hartree
142	RY*(1)H18 s(100.00%)	0.001201803	0.649060527 Hartree
143	RY*(1)H19 s(100.00%)	0.001070288	0.659735771 Hartree
144	RY*(1)H20 s(100.00%)	0.001144254	0.648657977 Hartree

Natural Bond Orbitals

Display Range		- / 144
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	5222, 5223	1.987551943	-0.613748167 Hartree
2	BD(1)C1-H18	5224, 5225	1.978714341	-0.490768027 Hartree
3	BD(1)C1-H19	5226, 5227	1.990863949	-0.493716812 Hartree
4	BD(1)C1-H20	5228, 5229	1.979275249	-0.490653282 Hartree
5	BD(1)C2-C3	5230, 5231	1.985108836	-0.714289919 Hartree
6	BD(2)C2-C3	5232, 5233	1.917847515	-0.256810024 Hartree
7	BD(1)C2-H17	5234, 5235	1.978067748	-0.500481919 Hartree
8	BD(1)C3-C4	5236, 5237	1.980183164	-0.638398355 Hartree
9	BD(1)C3-H16	5238, 5239	1.976436995	-0.495638001 Hartree
10	BD(1)C4-C5	5240, 5241	1.983032923	-0.715244287 Hartree
11	BD(2)C4-C5	5242, 5243	1.899432650	-0.248665081 Hartree
12	BD(1)C4-H15	5244, 5245	1.973041401	-0.490902791 Hartree
13	BD(1)C5-C6	5246, 5247	1.980183164	-0.638398354 Hartree
14	BD(1)C5-H14	5248, 5249	1.973041401	-0.490902791 Hartree
15	BD(1)C6-C7	5250, 5251	1.985108836	-0.714289919 Hartree
16	BD(2)C6-C7	5252, 5253	1.917847515	-0.256810024 Hartree
17	BD(1)C6-H13	5254, 5255	1.976436995	-0.495638001 Hartree
18	BD(1)C7-C8	5256, 5257	1.987551943	-0.613748166 Hartree
19	BD(1)C7-H12	5258, 5259	1.978067749	-0.500481920 Hartree
20	BD(1)C8-H9	5260, 5261	1.978714341	-0.490768027 Hartree
21	BD(1)C8-H10	5262, 5263	1.990863949	-0.493716812 Hartree
22	BD(1)C8-H11	5264, 5265	1.979275249	-0.490653282 Hartree
23	CR(1)C1	5266	1.999416097	-10.050628415 Hartree
24	CR(1)C2	5267	1.999061828	-10.039927357 Hartree
25	CR(1)C3	5268	1.999028489	-10.034611089 Hartree
26	CR(1)C4	5269	1.999069780	-10.040046188 Hartree
27	CR(1)C5	5270	1.999069780	-10.040046188 Hartree
28	CR(1)C6	5271	1.999028489	-10.034611089 Hartree
29	CR(1)C7	5272	1.999061828	-10.039927357 Hartree
30	CR(1)C8	5273	1.999416097	-10.050628415 Hartree
31	RY*(1)C1	5274	0.002647390	0.783603567 Hartree
32	RY*(2)C1	5275	0.000579219	1.709801415 Hartree
33	RY*(3)C1	5276	0.000444904	0.768415930 Hartree
34	RY*(4)C1	5277	0.000024870	2.420427539 Hartree
35	RY*(5)C1	5278	0.000029040	0.956731332 Hartree
36	RY*(6)C1	5279	0.000001053	3.697280389 Hartree
37	RY*(7)C1	5280	0.000006866	1.908323604 Hartree
38	RY*(8)C1	5281	0.000005023	2.175195638 Hartree
39	RY*(9)C1	5282	0.000001659	1.939492860 Hartree
40	RY*(10)C1	5283	0.000005056	1.235545086 Hartree
41	RY*(1)C2	5284	0.003989138	1.173878339 Hartree
42	RY*(2)C2	5285	0.002390737	0.756480407 Hartree
43	RY*(3)C2	5286	0.001779302	0.866344877 Hartree
44	RY*(4)C2	5287	0.000291907	1.444398270 Hartree
45	RY*(5)C2	5288	0.000141870	1.933867440 Hartree
46	RY*(6)C2	5289	0.000083264	1.850379288 Hartree
47	RY*(7)C2	5290	0.000052492	2.730098975 Hartree
48	RY*(8)C2	5291	0.000009079	2.541843851 Hartree
49	RY*(9)C2	5292	0.000002842	1.848905220 Hartree
50	RY*(10)C2	5293	0.000005291	3.140771799 Hartree
51	RY*(1)C3	5294	0.005422456	1.151857875 Hartree
52	RY*(2)C3	5295	0.002955859	0.781496054 Hartree
53	RY*(3)C3	5296	0.000969550	1.155009561 Hartree
54	RY*(4)C3	5297	0.000312167	1.423197849 Hartree
55	RY*(5)C3	5298	0.000208064	1.638791190 Hartree
56	RY*(6)C3	5299	0.000076025	2.117076352 Hartree
57	RY*(7)C3	5300	0.000036256	3.216364048 Hartree
58	RY*(8)C3	5301	0.000012131	2.255833967 Hartree
59	RY*(9)C3	5302	0.000004592	1.869473646 Hartree
60	RY*(10)C3	5303	0.000013430	2.852108368 Hartree
61	RY*(1)C4	5304	0.005626798	1.111392753 Hartree
62	RY*(2)C4	5305	0.002849060	0.798695751 Hartree
63	RY*(3)C4	5306	0.001206755	1.027113340 Hartree
64	RY*(4)C4	5307	0.000417099	1.788062618 Hartree
65	RY*(5)C4	5308	0.000207134	1.228460808 Hartree
66	RY*(6)C4	5309	0.000103781	2.103659494 Hartree
67	RY*(7)C4	5310	0.000054663	3.214816121 Hartree
68	RY*(8)C4	5311	0.000009099	3.260615240 Hartree
69	RY*(9)C4	5312	0.000005162	1.957162193 Hartree
70	RY*(10)C4	5313	0.000003748	1.937499106 Hartree
71	RY*(1)C5	5314	0.005626798	1.111392753 Hartree
72	RY*(2)C5	5315	0.002849060	0.798695751 Hartree
73	RY*(3)C5	5316	0.001206755	1.027113340 Hartree
74	RY*(4)C5	5317	0.000417099	1.788062617 Hartree
75	RY*(5)C5	5318	0.000207134	1.228460808 Hartree
76	RY*(6)C5	5319	0.000103781	2.103659494 Hartree
77	RY*(7)C5	5320	0.000054663	3.214816121 Hartree
78	RY*(8)C5	5321	0.000009099	3.260615240 Hartree
79	RY*(9)C5	5322	0.000005162	1.957162193 Hartree
80	RY*(10)C5	5323	0.000003748	1.937499106 Hartree
81	RY*(1)C6	5324	0.005422456	1.151857875 Hartree
82	RY*(2)C6	5325	0.002955859	0.781496054 Hartree
83	RY*(3)C6	5326	0.000969550	1.155009561 Hartree
84	RY*(4)C6	5327	0.000312167	1.423197849 Hartree
85	RY*(5)C6	5328	0.000208064	1.638791190 Hartree
86	RY*(6)C6	5329	0.000076025	2.117076352 Hartree
87	RY*(7)C6	5330	0.000036256	3.216364048 Hartree
88	RY*(8)C6	5331	0.000012131	2.255833967 Hartree
89	RY*(9)C6	5332	0.000004592	1.869473646 Hartree
90	RY*(10)C6	5333	0.000013430	2.852108367 Hartree
91	RY*(1)C7	5334	0.003989138	1.173878339 Hartree
92	RY*(2)C7	5335	0.002390737	0.756480407 Hartree
93	RY*(3)C7	5336	0.001779302	0.866344877 Hartree
94	RY*(4)C7	5337	0.000291907	1.444398270 Hartree
95	RY*(5)C7	5338	0.000141870	1.933867440 Hartree
96	RY*(6)C7	5339	0.000083264	1.850379288 Hartree
97	RY*(7)C7	5340	0.000052492	2.730098975 Hartree
98	RY*(8)C7	5341	0.000009079	2.541843851 Hartree
99	RY*(9)C7	5342	0.000002842	1.848905220 Hartree
100	RY*(10)C7	5343	0.000005291	3.140771798 Hartree
101	RY*(1)C8	5344	0.002647390	0.783603567 Hartree
102	RY*(2)C8	5345	0.000579219	1.709801415 Hartree
103	RY*(3)C8	5346	0.000444904	0.768415930 Hartree
104	RY*(4)C8	5347	0.000024870	2.420427539 Hartree
105	RY*(5)C8	5348	0.000029040	0.956731332 Hartree
106	RY*(6)C8	5349	0.000001053	3.697280389 Hartree
107	RY*(7)C8	5350	0.000006866	1.908323605 Hartree
108	RY*(8)C8	5351	0.000005023	2.175195637 Hartree
109	RY*(9)C8	5352	0.000001659	1.939492860 Hartree
110	RY*(10)C8	5353	0.000005056	1.235545085 Hartree
111	RY*(1)H9	5354	0.001201803	0.649060527 Hartree
112	RY*(1)H10	5355	0.001070288	0.659735771 Hartree
113	RY*(1)H11	5356	0.001144254	0.648657977 Hartree
114	RY*(1)H12	5357	0.001302868	0.664498463 Hartree
115	RY*(1)H13	5358	0.001410981	0.618975317 Hartree
116	RY*(1)H14	5359	0.001262655	0.613455575 Hartree
117	RY*(1)H15	5360	0.001262655	0.613455575 Hartree
118	RY*(1)H16	5361	0.001410981	0.618975317 Hartree
119	RY*(1)H17	5362	0.001302868	0.664498463 Hartree
120	RY*(1)H18	5363	0.001201803	0.649060527 Hartree
121	RY*(1)H19	5364	0.001070288	0.659735771 Hartree
122	RY*(1)H20	5365	0.001144254	0.648657977 Hartree
123	BD*(1)C1-C2		0.009182021	0.443470026 Hartree
124	BD*(1)C1-H18		0.010635240	0.446234301 Hartree
125	BD*(1)C1-H19		0.007233539	0.454720709 Hartree
126	BD*(1)C1-H20		0.010416056	0.447773897 Hartree
127	BD*(1)C2-C3		0.015385495	0.673350645 Hartree
128	BD*(2)C2-C3		0.084490389	0.074685223 Hartree
129	BD*(1)C2-H17		0.017231049	0.487330831 Hartree
130	BD*(1)C3-C4		0.021155952	0.506836533 Hartree
131	BD*(1)C3-H16		0.017322190	0.471275048 Hartree
132	BD*(1)C4-C5		0.017079416	0.669339304 Hartree
133	BD*(2)C4-C5		0.120795156	0.065907392 Hartree
134	BD*(1)C4-H15		0.012732975	0.476355687 Hartree
135	BD*(1)C5-C6		0.021155952	0.506836533 Hartree
136	BD*(1)C5-H14		0.012732975	0.476355687 Hartree
137	BD*(1)C6-C7		0.015385495	0.673350645 Hartree
138	BD*(2)C6-C7		0.084490389	0.074685223 Hartree
139	BD*(1)C6-H13		0.017322190	0.471275048 Hartree
140	BD*(1)C7-C8		0.009182021	0.443470026 Hartree
141	BD*(1)C7-H12		0.017231049	0.487330831 Hartree
142	BD*(1)C8-H9		0.010635240	0.446234301 Hartree
143	BD*(1)C8-H10		0.007233539	0.454720709 Hartree
144	BD*(1)C8-H11		0.010416056	0.447773897 Hartree

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IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE.

WebMO Job Summary

610667: C8H12, 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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