WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H10
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-234.625910702 Hartree
Dipole Moment	0.2606 Debye
Server	batch (377168)
CPU time	6.8 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.488908
2	C	-0.085162
3	C	-0.123482
4	C	-0.123482
5	C	-0.085162
6	C	-0.488908
7	H	0.154810
8	H	0.154810
9	H	0.153117
10	H	0.121249
11	H	0.113566
12	H	0.113566
13	H	0.121249
14	H	0.154810
15	H	0.153117
16	H	0.154810

Molecular Orbitals

Display Range		- / 110
Orbital	Symmetry	Occupancy	Energy	Actions
1	B2	2	-10.18310 Hartree
2	A1	2	-10.18310 Hartree
3	B2	2	-10.18001 Hartree
4	A1	2	-10.18001 Hartree
5	A1	2	-10.17947 Hartree
6	B2	2	-10.17916 Hartree
7	A1	2	-0.80391 Hartree
8	B2	2	-0.76622 Hartree
9	A1	2	-0.70771 Hartree
10	B2	2	-0.64624 Hartree
11	A1	2	-0.58070 Hartree
12	B2	2	-0.51880 Hartree
13	A1	2	-0.47096 Hartree
14	A1	2	-0.43909 Hartree
15	B1	2	-0.40858 Hartree
16	A2	2	-0.40621 Hartree
17	B2	2	-0.39826 Hartree
18	B2	2	-0.38594 Hartree
19	A1	2	-0.36795 Hartree
20	B2	2	-0.33769 Hartree
21	A1	2	-0.33731 Hartree
22	B1	2	-0.29835 Hartree
23	A2	2	-0.20675 Hartree
24	B1	0	-0.01656 Hartree
25	A1	0	0.10561 Hartree
26	A2	0	0.10613 Hartree
27	B2	0	0.11950 Hartree
28	A1	0	0.12054 Hartree
29	A1	0	0.13950 Hartree
30	B2	0	0.15730 Hartree
31	B1	0	0.17497 Hartree
32	A1	0	0.17523 Hartree
33	A2	0	0.17759 Hartree
34	B2	0	0.20412 Hartree
35	B2	0	0.22770 Hartree
36	B2	0	0.25580 Hartree
37	A1	0	0.27581 Hartree
38	A1	0	0.36143 Hartree
39	B2	0	0.37076 Hartree
40	A1	0	0.47619 Hartree
41	B2	0	0.49502 Hartree
42	A1	0	0.51219 Hartree
43	B1	0	0.53084 Hartree
44	A2	0	0.54942 Hartree
45	B2	0	0.57845 Hartree
46	A1	0	0.59053 Hartree
47	B1	0	0.61037 Hartree
48	B2	0	0.61478 Hartree
49	A1	0	0.65621 Hartree
50	B1	0	0.66151 Hartree
51	A2	0	0.67318 Hartree
52	B2	0	0.71564 Hartree
53	A2	0	0.72957 Hartree
54	A1	0	0.73910 Hartree
55	A1	0	0.76958 Hartree
56	B2	0	0.78078 Hartree
57	B2	0	0.84964 Hartree
58	A1	0	0.86934 Hartree
59	B1	0	0.87408 Hartree
60	A2	0	0.88628 Hartree
61	A1	0	0.90016 Hartree
62	B2	0	0.91079 Hartree
63	A1	0	0.91890 Hartree
64	B2	0	0.95461 Hartree
65	A1	0	0.96101 Hartree
66	B2	0	0.97079 Hartree
67	B2	0	0.98052 Hartree
68	B2	0	1.07871 Hartree
69	A1	0	1.11094 Hartree
70	B2	0	1.23062 Hartree
71	A1	0	1.24032 Hartree
72	A1	0	1.29561 Hartree
73	B1	0	1.33089 Hartree
74	B2	0	1.41072 Hartree
75	A2	0	1.42903 Hartree
76	B1	0	1.43434 Hartree
77	B2	0	1.52089 Hartree
78	A2	0	1.61823 Hartree
79	B1	0	1.63550 Hartree
80	A1	0	1.76249 Hartree
81	A1	0	1.79703 Hartree
82	B2	0	1.81214 Hartree
83	A1	0	1.90089 Hartree
84	B2	0	1.93693 Hartree
85	A2	0	1.94867 Hartree
86	A1	0	1.96630 Hartree
87	B1	0	1.99167 Hartree
88	B2	0	2.13460 Hartree
89	A1	0	2.13714 Hartree
90	A2	0	2.17764 Hartree
91	B2	0	2.17886 Hartree
92	A1	0	2.28039 Hartree
93	B1	0	2.28387 Hartree
94	B2	0	2.34299 Hartree
95	A2	0	2.36182 Hartree
96	B1	0	2.37815 Hartree
97	B2	0	2.43920 Hartree
98	A1	0	2.44182 Hartree
99	A2	0	2.57807 Hartree
100	A1	0	2.66306 Hartree
101	B2	0	2.73319 Hartree
102	A1	0	2.79894 Hartree
103	B2	0	2.95498 Hartree
104	B2	0	3.16199 Hartree
105	A1	0	4.08450 Hartree
106	B2	0	4.14793 Hartree
107	A1	0	4.17567 Hartree
108	B2	0	4.32294 Hartree
109	A1	0	4.37382 Hartree
110	B2	0	4.53328 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.70433
2	C	-0.18641
3	C	-0.26020
4	C	-0.26020
5	C	-0.18641
6	C	-0.70433
7	H	0.23996
8	H	0.23996
9	H	0.23355
10	H	0.21413
11	H	0.22335
12	H	0.22335
13	H	0.21413
14	H	0.23996
15	H	0.23355
16	H	0.23996

Natural Atomic Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994512	-10.179980080 Hartree
2	C1 Val(2s)	1.111343553	-0.182527127 Hartree
3	C1 Ryd(3s)	0.000291228	1.314612961 Hartree
4	C1 Ryd(4s)	0.000014934	4.188875059 Hartree
5	C1 Val(2p)	1.238463958	-0.081907256 Hartree
6	C1 Ryd(3p)	0.000120588	0.628342212 Hartree
7	C1 Val(2p)	1.097837729	-0.051042736 Hartree
8	C1 Ryd(3p)	0.000675408	0.539387972 Hartree
9	C1 Val(2p)	1.248802113	-0.080685539 Hartree
10	C1 Ryd(3p)	0.002577850	0.669320849 Hartree
11	C1 Ryd(3d)	0.000857455	1.951406125 Hartree
12	C1 Ryd(3d)	0.000930815	1.993848555 Hartree
13	C1 Ryd(3d)	0.000540346	1.995869963 Hartree
14	C1 Ryd(3d)	0.000866820	2.192847793 Hartree
15	C1 Ryd(3d)	0.001010388	2.130540870 Hartree
16	C2 Cor(1s)	1.999996476	-10.183024393 Hartree
17	C2 Val(2s)	0.972674873	-0.094770439 Hartree
18	C2 Ryd(3s)	0.000859953	1.110241840 Hartree
19	C2 Ryd(4s)	0.000050534	4.125656998 Hartree
20	C2 Val(2p)	0.983315416	-0.090683384 Hartree
21	C2 Ryd(3p)	0.001863729	0.624312140 Hartree
22	C2 Val(2p)	1.048845153	0.005350798 Hartree
23	C2 Ryd(3p)	0.002842584	0.852191359 Hartree
24	C2 Val(2p)	1.169324591	-0.011802155 Hartree
25	C2 Ryd(3p)	0.003060393	0.882064676 Hartree
26	C2 Ryd(3d)	0.000417310	1.913891036 Hartree
27	C2 Ryd(3d)	0.000471869	1.851171948 Hartree
28	C2 Ryd(3d)	0.001075643	2.357485203 Hartree
29	C2 Ryd(3d)	0.000625146	2.255477907 Hartree
30	C2 Ryd(3d)	0.000989032	2.287873403 Hartree
31	C3 Cor(1s)	1.999996451	-10.179330251 Hartree
32	C3 Val(2s)	0.967998122	-0.080967545 Hartree
33	C3 Ryd(3s)	0.000939008	1.181532265 Hartree
34	C3 Ryd(4s)	0.000040396	4.062087542 Hartree
35	C3 Val(2p)	1.026488472	-0.089207261 Hartree
36	C3 Ryd(3p)	0.000847955	0.634959134 Hartree
37	C3 Val(2p)	1.073092670	0.011310173 Hartree
38	C3 Ryd(3p)	0.003484300	0.821444902 Hartree
39	C3 Val(2p)	1.178325517	-0.021346348 Hartree
40	C3 Ryd(3p)	0.005453600	1.033694066 Hartree
41	C3 Ryd(3d)	0.000541210	1.916260859 Hartree
42	C3 Ryd(3d)	0.000392751	1.848867210 Hartree
43	C3 Ryd(3d)	0.000964799	2.400949058 Hartree
44	C3 Ryd(3d)	0.000657936	2.319144585 Hartree
45	C3 Ryd(3d)	0.000973801	2.275222241 Hartree
46	C4 Cor(1s)	1.999996451	-10.179330251 Hartree
47	C4 Val(2s)	0.967998122	-0.080967545 Hartree
48	C4 Ryd(3s)	0.000939008	1.181532265 Hartree
49	C4 Ryd(4s)	0.000040396	4.062087542 Hartree
50	C4 Val(2p)	1.026488472	-0.089207261 Hartree
51	C4 Ryd(3p)	0.000847955	0.634959134 Hartree
52	C4 Val(2p)	1.073092670	0.011310173 Hartree
53	C4 Ryd(3p)	0.003484300	0.821444902 Hartree
54	C4 Val(2p)	1.178325517	-0.021346348 Hartree
55	C4 Ryd(3p)	0.005453600	1.033694066 Hartree
56	C4 Ryd(3d)	0.000541210	1.916260859 Hartree
57	C4 Ryd(3d)	0.000392751	1.848867210 Hartree
58	C4 Ryd(3d)	0.000964799	2.400949058 Hartree
59	C4 Ryd(3d)	0.000657936	2.319144585 Hartree
60	C4 Ryd(3d)	0.000973801	2.275222241 Hartree
61	C5 Cor(1s)	1.999996476	-10.183024393 Hartree
62	C5 Val(2s)	0.972674873	-0.094770439 Hartree
63	C5 Ryd(3s)	0.000859953	1.110241840 Hartree
64	C5 Ryd(4s)	0.000050534	4.125656999 Hartree
65	C5 Val(2p)	0.983315416	-0.090683384 Hartree
66	C5 Ryd(3p)	0.001863729	0.624312140 Hartree
67	C5 Val(2p)	1.048845153	0.005350798 Hartree
68	C5 Ryd(3p)	0.002842584	0.852191359 Hartree
69	C5 Val(2p)	1.169324591	-0.011802155 Hartree
70	C5 Ryd(3p)	0.003060393	0.882064676 Hartree
71	C5 Ryd(3d)	0.000417310	1.913891036 Hartree
72	C5 Ryd(3d)	0.000471869	1.851171948 Hartree
73	C5 Ryd(3d)	0.001075643	2.357485203 Hartree
74	C5 Ryd(3d)	0.000625146	2.255477907 Hartree
75	C5 Ryd(3d)	0.000989032	2.287873403 Hartree
76	C6 Cor(1s)	1.999994512	-10.179980080 Hartree
77	C6 Val(2s)	1.111343553	-0.182527127 Hartree
78	C6 Ryd(3s)	0.000291228	1.314612961 Hartree
79	C6 Ryd(4s)	0.000014934	4.188875059 Hartree
80	C6 Val(2p)	1.238463958	-0.081907256 Hartree
81	C6 Ryd(3p)	0.000120588	0.628342212 Hartree
82	C6 Val(2p)	1.097837729	-0.051042736 Hartree
83	C6 Ryd(3p)	0.000675408	0.539387972 Hartree
84	C6 Val(2p)	1.248802113	-0.080685539 Hartree
85	C6 Ryd(3p)	0.002577850	0.669320849 Hartree
86	C6 Ryd(3d)	0.000857455	1.951406125 Hartree
87	C6 Ryd(3d)	0.000930815	1.993848555 Hartree
88	C6 Ryd(3d)	0.000540346	1.995869963 Hartree
89	C6 Ryd(3d)	0.000866820	2.192847793 Hartree
90	C6 Ryd(3d)	0.001010388	2.130540870 Hartree
91	H7 Val(1s)	0.758913563	0.097434142 Hartree
92	H7 Ryd(2s)	0.001130075	0.660775973 Hartree
93	H8 Val(1s)	0.758913563	0.097434142 Hartree
94	H8 Ryd(2s)	0.001130075	0.660775973 Hartree
95	H9 Val(1s)	0.765451100	0.101999051 Hartree
96	H9 Ryd(2s)	0.000997229	0.672557988 Hartree
97	H10 Val(1s)	0.784696269	0.104482325 Hartree
98	H10 Ryd(2s)	0.001175782	0.665624015 Hartree
99	H11 Val(1s)	0.775343698	0.106132878 Hartree
100	H11 Ryd(2s)	0.001311257	0.626901922 Hartree
101	H12 Val(1s)	0.775343698	0.106132878 Hartree
102	H12 Ryd(2s)	0.001311257	0.626901922 Hartree
103	H13 Val(1s)	0.784696269	0.104482325 Hartree
104	H13 Ryd(2s)	0.001175782	0.665624015 Hartree
105	H14 Val(1s)	0.758913563	0.097434142 Hartree
106	H14 Ryd(2s)	0.001130075	0.660775973 Hartree
107	H15 Val(1s)	0.765451100	0.101999051 Hartree
108	H15 Ryd(2s)	0.000997229	0.672557988 Hartree
109	H16 Val(1s)	0.758913563	0.097434142 Hartree
110	H16 Ryd(2s)	0.001130075	0.660775973 Hartree

Natural Hybrid Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994512	-10.179980080 Hartree
2	CR(1)C2 s(100.00%)	1.999996476	-10.183024393 Hartree
3	CR(1)C3 s(100.00%)	1.999996451	-10.179330251 Hartree
4	CR(1)C4 s(100.00%)	1.999996451	-10.179330251 Hartree
5	CR(1)C5 s(100.00%)	1.999996476	-10.183024393 Hartree
6	CR(1)C6 s(100.00%)	1.999994512	-10.179980080 Hartree
7	BD(1)C1(C2) 1s(29.06%)p2.44(70.89%)d0.00(0.06%)	1.005851562	-0.048263391 Hartree
8	BD(1)C2(C1) 2s(33.14%)p2.02(66.81%)d0.00(0.05%)	0.989797670	-0.036008186 Hartree
9	BD(1)C1(H14) 1s(23.44%)p3.26(76.48%)d0.00(0.08%)	1.231333519	-0.110423652 Hartree
10	BD(1)H14(C1) 14s(100.00%)	0.758910948	0.098515314 Hartree
11	BD(1)C1(H15) 1s(24.08%)p3.15(75.83%)d0.00(0.08%)	1.232370584	-0.108674190 Hartree
12	BD(1)H15(C1) 15s(100.00%)	0.765449976	0.102700940 Hartree
13	BD(1)C1(H16) 1s(23.44%)p3.26(76.48%)d0.00(0.08%)	1.231333519	-0.110423652 Hartree
14	BD(1)H16(C1) 16s(100.00%)	0.758910948	0.098515314 Hartree
15	BD(1)C2(C3) 2s(38.98%)p1.56(60.95%)d0.00(0.07%)	0.992843623	0.049141851 Hartree
16	BD(1)C3(C2) 3s(38.82%)p1.57(61.12%)d0.00(0.06%)	1.005966732	0.038710963 Hartree
17	BD(2)C2(C3) 2s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.984268412	-0.091793975 Hartree
18	BD(2)C3(C2) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.027220825	-0.090349699 Hartree
19	BD(1)C2(H13) 2s(27.86%)p2.59(72.05%)d0.00(0.09%)	1.211815390	-0.096120903 Hartree
20	BD(1)H13(C2) 13s(100.00%)	0.784690882	0.105940836 Hartree
21	BD(1)C3(C4) 3s(34.09%)p1.93(65.85%)d0.00(0.06%)	0.998671576	-0.015902645 Hartree
22	BD(1)C4(C3) 4s(34.09%)p1.93(65.85%)d0.00(0.06%)	0.998671576	-0.015902645 Hartree
23	BD(1)C3(H12) 3s(27.09%)p2.69(72.83%)d0.00(0.08%)	1.218813585	-0.095081842 Hartree
24	BD(1)H12(C3) 12s(100.00%)	0.775339721	0.107365806 Hartree
25	BD(1)C4(C5) 4s(38.82%)p1.57(61.12%)d0.00(0.06%)	1.005966732	0.038710963 Hartree
26	BD(1)C5(C4) 5s(38.98%)p1.56(60.95%)d0.00(0.07%)	0.992843623	0.049141851 Hartree
27	BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.027220825	-0.090349699 Hartree
28	BD(2)C5(C4) 5s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.984268412	-0.091793975 Hartree
29	BD(1)C4(H11) 4s(27.09%)p2.69(72.83%)d0.00(0.08%)	1.218813585	-0.095081842 Hartree
30	BD(1)H11(C4) 11s(100.00%)	0.775339721	0.107365806 Hartree
31	BD(1)C5(C6) 5s(33.14%)p2.02(66.81%)d0.00(0.05%)	0.989797670	-0.036008186 Hartree
32	BD(1)C6(C5) 6s(29.06%)p2.44(70.89%)d0.00(0.06%)	1.005851562	-0.048263391 Hartree
33	BD(1)C5(H10) 5s(27.86%)p2.59(72.05%)d0.00(0.09%)	1.211815390	-0.096120903 Hartree
34	BD(1)H10(C5) 10s(100.00%)	0.784690882	0.105940836 Hartree
35	BD(1)C6(H7) 6s(23.44%)p3.26(76.48%)d0.00(0.08%)	1.231333519	-0.110423652 Hartree
36	BD(1)H7(C6) 7s(100.00%)	0.758910948	0.098515314 Hartree
37	BD(1)C6(H8) 6s(23.44%)p3.26(76.48%)d0.00(0.08%)	1.231333519	-0.110423652 Hartree
38	BD(1)H8(C6) 8s(100.00%)	0.758910948	0.098515314 Hartree
39	BD(1)C6(H9) 6s(24.08%)p3.15(75.83%)d0.00(0.08%)	1.232370584	-0.108674190 Hartree
40	BD(1)H9(C6) 9s(100.00%)	0.765449976	0.102700940 Hartree
41	RY(1)C1 s(0.28%)p99.99(93.44%)d22.75(6.28%)	0.002566370	0.770022259 Hartree
42	RY(2)C1 s(0.00%)p1.00(15.96%)d5.26(84.04%)	0.000557410	1.856058051 Hartree
43	RY(3)C1 s(18.23%)p4.28(78.00%)d0.21(3.77%)	0.000265980	0.760781621 Hartree
44	RY(4)C1 s(65.37%)p0.02(1.25%)d0.51(33.38%)	0.000025598	2.716753675 Hartree
45	RY(5)C1 s(0.00%)p1.00(81.38%)d0.23(18.62%)	0.000018278	0.858363604 Hartree
46	RY(6)C1 s(64.39%)p0.27(17.41%)d0.28(18.20%)	0.000007131	1.556871587 Hartree
47	RY(7)C1 s(14.40%)p0.25(3.58%)d5.70(82.02%)	0.000002554	2.431150841 Hartree
48	RY(8)C1 s(0.00%)p1.00(2.77%)d35.08(97.23%)	0.000000000	1.854313823 Hartree
49	RY(9)C1 s(3.04%)p0.76(2.31%)d31.13(94.65%)	0.000000180	1.980166538 Hartree
50	RY(10)C1 s(34.27%)p0.12(4.22%)d1.79(61.51%)	0.000000502	2.802192588 Hartree
51	RY(1)C2 s(1.95%)p45.89(89.67%)d4.29(8.38%)	0.003737371	1.181433988 Hartree
52	RY(2)C2 s(6.18%)p14.64(90.50%)d0.54(3.32%)	0.001821865	0.782105131 Hartree
53	RY(3)C2 s(0.00%)p1.00(85.29%)d0.17(14.71%)	0.001685983	0.822149337 Hartree
54	RY(4)C2 s(29.93%)p0.14(4.22%)d2.20(65.84%)	0.000222940	2.019508228 Hartree
55	RY(5)C2 s(0.00%)p1.00(14.76%)d5.78(85.24%)	0.000113916	1.762405993 Hartree
56	RY(6)C2 s(51.22%)p0.05(2.31%)d0.91(46.47%)	0.000094530	2.726019990 Hartree
57	RY(7)C2 s(41.86%)p0.23(9.73%)d1.16(48.41%)	0.000012929	1.659381759 Hartree
58	RY(8)C2 s(62.80%)p0.05(3.04%)d0.54(34.17%)	0.000001027	3.377846162 Hartree
59	RY(9)C2 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000014	1.805930384 Hartree
60	RY(10)C2 s(6.06%)p0.12(0.74%)d15.38(93.21%)	0.000000560	2.106461570 Hartree
61	RY(1)C3 s(0.69%)p99.99(94.53%)d6.96(4.79%)	0.005802003	1.189075032 Hartree
62	RY(2)C3 s(2.16%)p43.82(94.50%)d1.55(3.34%)	0.002390174	0.833805439 Hartree
63	RY(3)C3 s(0.00%)p1.00(48.63%)d1.06(51.37%)	0.000943487	1.303446823 Hartree
64	RY(4)C3 s(49.60%)p0.02(1.17%)d0.99(49.24%)	0.000133998	1.841348499 Hartree
65	RY(5)C3 s(0.00%)p1.00(51.28%)d0.95(48.72%)	0.000105990	1.290532330 Hartree
66	RY(6)C3 s(45.55%)p0.10(4.54%)d1.10(49.91%)	0.000103474	1.687712038 Hartree
67	RY(7)C3 s(92.27%)p0.00(0.16%)d0.08(7.57%)	0.000041974	3.806725917 Hartree
68	RY(8)C3 s(5.23%)p0.95(4.98%)d17.16(89.79%)	0.000006238	2.460350891 Hartree
69	RY(9)C3 s(0.00%)p1.00(0.14%)d99.99(99.86%)	0.000000086	1.807250487 Hartree
70	RY(10)C3 s(4.51%)p0.07(0.33%)d21.09(95.16%)	0.000000396	2.256326646 Hartree
71	RY(1)C4 s(0.69%)p99.99(94.53%)d6.96(4.79%)	0.005802003	1.189075032 Hartree
72	RY(2)C4 s(2.16%)p43.82(94.50%)d1.55(3.34%)	0.002390174	0.833805439 Hartree
73	RY(3)C4 s(0.00%)p1.00(48.63%)d1.06(51.37%)	0.000943487	1.303446823 Hartree
74	RY(4)C4 s(49.60%)p0.02(1.17%)d0.99(49.24%)	0.000133998	1.841348499 Hartree
75	RY(5)C4 s(0.00%)p1.00(51.28%)d0.95(48.72%)	0.000105990	1.290532330 Hartree
76	RY(6)C4 s(45.55%)p0.10(4.54%)d1.10(49.91%)	0.000103474	1.687712038 Hartree
77	RY(7)C4 s(92.27%)p0.00(0.16%)d0.08(7.57%)	0.000041974	3.806725917 Hartree
78	RY(8)C4 s(5.23%)p0.95(4.98%)d17.16(89.79%)	0.000006238	2.460350891 Hartree
79	RY(9)C4 s(0.00%)p1.00(0.14%)d99.99(99.86%)	0.000000086	1.807250487 Hartree
80	RY(10)C4 s(4.51%)p0.07(0.33%)d21.09(95.16%)	0.000000396	2.256326646 Hartree
81	RY(1)C5 s(1.95%)p45.89(89.67%)d4.29(8.38%)	0.003737371	1.181433988 Hartree
82	RY(2)C5 s(6.18%)p14.64(90.50%)d0.54(3.32%)	0.001821865	0.782105131 Hartree
83	RY(3)C5 s(0.00%)p1.00(85.29%)d0.17(14.71%)	0.001685983	0.822149337 Hartree
84	RY(4)C5 s(29.93%)p0.14(4.22%)d2.20(65.84%)	0.000222940	2.019508227 Hartree
85	RY(5)C5 s(0.00%)p1.00(14.76%)d5.78(85.24%)	0.000113916	1.762405993 Hartree
86	RY(6)C5 s(51.22%)p0.05(2.31%)d0.91(46.47%)	0.000094530	2.726019989 Hartree
87	RY(7)C5 s(41.86%)p0.23(9.73%)d1.16(48.41%)	0.000012929	1.659381759 Hartree
88	RY(8)C5 s(62.80%)p0.05(3.04%)d0.54(34.17%)	0.000001027	3.377846160 Hartree
89	RY(9)C5 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000014	1.805930384 Hartree
90	RY(10)C5 s(6.06%)p0.12(0.74%)d15.38(93.21%)	0.000000560	2.106461574 Hartree
91	RY(1)C6 s(0.28%)p99.99(93.44%)d22.75(6.28%)	0.002566370	0.770022259 Hartree
92	RY(2)C6 s(0.00%)p1.00(15.96%)d5.26(84.04%)	0.000557410	1.856058051 Hartree
93	RY(3)C6 s(18.23%)p4.28(78.00%)d0.21(3.77%)	0.000265980	0.760781621 Hartree
94	RY(4)C6 s(65.37%)p0.02(1.25%)d0.51(33.38%)	0.000025598	2.716753674 Hartree
95	RY(5)C6 s(0.00%)p1.00(81.38%)d0.23(18.62%)	0.000018278	0.858363604 Hartree
96	RY(6)C6 s(64.39%)p0.27(17.41%)d0.28(18.20%)	0.000007131	1.556871588 Hartree
97	RY(7)C6 s(14.40%)p0.25(3.58%)d5.70(82.02%)	0.000002554	2.431150844 Hartree
98	RY(8)C6 s(0.00%)p1.00(2.77%)d35.08(97.23%)	0.000000000	1.854313823 Hartree
99	RY(9)C6 s(3.04%)p0.76(2.31%)d31.13(94.65%)	0.000000180	1.980166528 Hartree
100	RY(10)C6 s(34.27%)p0.12(4.22%)d1.79(61.51%)	0.000000502	2.802192595 Hartree
101	RY(1)H7 s(100.00%)	0.001132690	0.659694801 Hartree
102	RY(1)H8 s(100.00%)	0.001132690	0.659694801 Hartree
103	RY(1)H9 s(100.00%)	0.000998353	0.671856098 Hartree
104	RY(1)H10 s(100.00%)	0.001181169	0.664165504 Hartree
105	RY(1)H11 s(100.00%)	0.001315234	0.625668993 Hartree
106	RY(1)H12 s(100.00%)	0.001315234	0.625668993 Hartree
107	RY(1)H13 s(100.00%)	0.001181169	0.664165504 Hartree
108	RY(1)H14 s(100.00%)	0.001132690	0.659694801 Hartree
109	RY(1)H15 s(100.00%)	0.000998353	0.671856098 Hartree
110	RY(1)H16 s(100.00%)	0.001132690	0.659694801 Hartree

Natural Bond Orbitals

Display Range		- / 110
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994512	-10.179980080 Hartree
2	CR(1)C2	2	1.999996476	-10.183024393 Hartree
3	CR(1)C3	3	1.999996451	-10.179330251 Hartree
4	CR(1)C4	4	1.999996451	-10.179330251 Hartree
5	CR(1)C5	5	1.999996476	-10.183024393 Hartree
6	CR(1)C6	6	1.999994512	-10.179980080 Hartree
7	BD(1)C1-C2	7, 8	1.987660199	-0.528474505 Hartree
8	BD(1)C1-H14	9, 10	1.979581248	-0.461211904 Hartree
9	BD(1)C1-H15	11, 12	1.990818034	-0.463246717 Hartree
10	BD(1)C1-H16	13, 14	1.979581248	-0.461211904 Hartree
11	BD(1)C2-C3	15, 16	1.985392639	-0.597542158 Hartree
12	BD(2)C2-C3	17, 18	1.917330844	-0.249588255 Hartree
13	BD(1)C2-H13	19, 20	1.978809576	-0.470463588 Hartree
14	BD(1)C3-C4	21, 22	1.980015967	-0.542578265 Hartree
15	BD(1)C3-H12	23, 24	1.979344288	-0.463790914 Hartree
16	BD(1)C4-C5	25, 26	1.985392639	-0.597542158 Hartree
17	BD(2)C4-C5	27, 28	1.917330844	-0.249588255 Hartree
18	BD(1)C4-H11	29, 30	1.979344288	-0.463790914 Hartree
19	BD(1)C5-C6	31, 32	1.987660199	-0.528474505 Hartree
20	BD(1)C5-H10	33, 34	1.978809576	-0.470463588 Hartree
21	BD(1)C6-H7	35, 36	1.979581248	-0.461211904 Hartree
22	BD(1)C6-H8	37, 38	1.979581248	-0.461211904 Hartree
23	BD(1)C6-H9	39, 40	1.990818034	-0.463246717 Hartree
24	BD*(1)C1-C2		0.007989032	0.444202928 Hartree
25	BD*(1)C1-H14		0.010663219	0.449303567 Hartree
26	BD*(1)C1-H15		0.007002526	0.457273468 Hartree
27	BD*(1)C1-H16		0.010663219	0.449303567 Hartree
28	BD*(1)C2-C3		0.013417716	0.685394972 Hartree
29	BD*(2)C2-C3		0.094158393	0.067444582 Hartree
30	BD*(1)C2-H13		0.017696696	0.480283521 Hartree
31	BD*(1)C3-C4		0.017327186	0.510772975 Hartree
32	BD*(1)C3-H12		0.014809018	0.476074878 Hartree
33	BD*(1)C4-C5		0.013417716	0.685394972 Hartree
34	BD*(2)C4-C5		0.094158393	0.067444582 Hartree
35	BD*(1)C4-H11		0.014809018	0.476074878 Hartree
36	BD*(1)C5-C6		0.007989032	0.444202928 Hartree
37	BD*(1)C5-H10		0.017696696	0.480283521 Hartree
38	BD*(1)C6-H7		0.010663219	0.449303567 Hartree
39	BD*(1)C6-H8		0.010663219	0.449303567 Hartree
40	BD*(1)C6-H9		0.007002526	0.457273468 Hartree
41	RY(1)C1	41	0.002566370	0.770022259 Hartree
42	RY(2)C1	42	0.000557410	1.856058051 Hartree
43	RY(3)C1	43	0.000265980	0.760781621 Hartree
44	RY(4)C1	44	0.000025598	2.716753675 Hartree
45	RY(5)C1	45	0.000018278	0.858363604 Hartree
46	RY(6)C1	46	0.000007131	1.556871587 Hartree
47	RY(7)C1	47	0.000002554	2.431150841 Hartree
48	RY(8)C1	48	0.000000000	1.854313823 Hartree
49	RY(9)C1	49	0.000000180	1.980166538 Hartree
50	RY(10)C1	50	0.000000502	2.802192588 Hartree
51	RY(1)C2	51	0.003737371	1.181433988 Hartree
52	RY(2)C2	52	0.001821865	0.782105131 Hartree
53	RY(3)C2	53	0.001685983	0.822149337 Hartree
54	RY(4)C2	54	0.000222940	2.019508228 Hartree
55	RY(5)C2	55	0.000113916	1.762405993 Hartree
56	RY(6)C2	56	0.000094530	2.726019990 Hartree
57	RY(7)C2	57	0.000012929	1.659381759 Hartree
58	RY(8)C2	58	0.000001027	3.377846162 Hartree
59	RY(9)C2	59	0.000000014	1.805930384 Hartree
60	RY(10)C2	60	0.000000560	2.106461570 Hartree
61	RY(1)C3	61	0.005802003	1.189075032 Hartree
62	RY(2)C3	62	0.002390174	0.833805439 Hartree
63	RY(3)C3	63	0.000943487	1.303446823 Hartree
64	RY(4)C3	64	0.000133998	1.841348499 Hartree
65	RY(5)C3	65	0.000105990	1.290532330 Hartree
66	RY(6)C3	66	0.000103474	1.687712038 Hartree
67	RY(7)C3	67	0.000041974	3.806725917 Hartree
68	RY(8)C3	68	0.000006238	2.460350891 Hartree
69	RY(9)C3	69	0.000000086	1.807250487 Hartree
70	RY(10)C3	70	0.000000396	2.256326646 Hartree
71	RY(1)C4	71	0.005802003	1.189075032 Hartree
72	RY(2)C4	72	0.002390174	0.833805439 Hartree
73	RY(3)C4	73	0.000943487	1.303446823 Hartree
74	RY(4)C4	74	0.000133998	1.841348499 Hartree
75	RY(5)C4	75	0.000105990	1.290532330 Hartree
76	RY(6)C4	76	0.000103474	1.687712038 Hartree
77	RY(7)C4	77	0.000041974	3.806725917 Hartree
78	RY(8)C4	78	0.000006238	2.460350891 Hartree
79	RY(9)C4	79	0.000000086	1.807250487 Hartree
80	RY(10)C4	80	0.000000396	2.256326646 Hartree
81	RY(1)C5	81	0.003737371	1.181433988 Hartree
82	RY(2)C5	82	0.001821865	0.782105131 Hartree
83	RY(3)C5	83	0.001685983	0.822149337 Hartree
84	RY(4)C5	84	0.000222940	2.019508227 Hartree
85	RY(5)C5	85	0.000113916	1.762405993 Hartree
86	RY(6)C5	86	0.000094530	2.726019989 Hartree
87	RY(7)C5	87	0.000012929	1.659381759 Hartree
88	RY(8)C5	88	0.000001027	3.377846160 Hartree
89	RY(9)C5	89	0.000000014	1.805930384 Hartree
90	RY(10)C5	90	0.000000560	2.106461574 Hartree
91	RY(1)C6	91	0.002566370	0.770022259 Hartree
92	RY(2)C6	92	0.000557410	1.856058051 Hartree
93	RY(3)C6	93	0.000265980	0.760781621 Hartree
94	RY(4)C6	94	0.000025598	2.716753674 Hartree
95	RY(5)C6	95	0.000018278	0.858363604 Hartree
96	RY(6)C6	96	0.000007131	1.556871588 Hartree
97	RY(7)C6	97	0.000002554	2.431150844 Hartree
98	RY(8)C6	98	0.000000000	1.854313823 Hartree
99	RY(9)C6	99	0.000000180	1.980166528 Hartree
100	RY(10)C6	100	0.000000502	2.802192595 Hartree
101	RY(1)H7	101	0.001132690	0.659694801 Hartree
102	RY(1)H8	102	0.001132690	0.659694801 Hartree
103	RY(1)H9	103	0.000998353	0.671856098 Hartree
104	RY(1)H10	104	0.001181169	0.664165504 Hartree
105	RY(1)H11	105	0.001315234	0.625668993 Hartree
106	RY(1)H12	106	0.001315234	0.625668993 Hartree
107	RY(1)H13	107	0.001181169	0.664165504 Hartree
108	RY(1)H14	108	0.001132690	0.659694801 Hartree
109	RY(1)H15	109	0.000998353	0.671856098 Hartree
110	RY(1)H16	110	0.001132690	0.659694801 Hartree

Quote