WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H12
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-235.848205153 Hartree
Dipole Moment	0.3199 Debye
Server	batch (390447)
CPU time	15.3 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.065976
2	C	-0.441290
3	H	0.138347
4	H	0.147493
5	H	0.138896
6	C	-0.454093
7	H	0.144523
8	H	0.138337
9	H	0.144523
10	C	-0.441290
11	H	0.147493
12	H	0.138347
13	H	0.138896
14	C	-0.043346
15	C	-0.350704
16	H	0.136845
17	H	0.135148
18	H	0.115897

Molecular Orbitals

Display Range		- / 114
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.19847 Hartree
2	-	2	-10.18137 Hartree
3	-	2	-10.17244 Hartree
4	-	2	-10.17243 Hartree
5	-	2	-10.17204 Hartree
6	-	2	-10.17028 Hartree
7	-	2	-0.82194 Hartree
8	-	2	-0.73411 Hartree
9	-	2	-0.68215 Hartree
10	-	2	-0.68050 Hartree
11	-	2	-0.59471 Hartree
12	-	2	-0.51690 Hartree
13	-	2	-0.46598 Hartree
14	-	2	-0.44667 Hartree
15	-	2	-0.43286 Hartree
16	-	2	-0.41612 Hartree
17	-	2	-0.38696 Hartree
18	-	2	-0.37672 Hartree
19	-	2	-0.37203 Hartree
20	-	2	-0.36209 Hartree
21	-	2	-0.33007 Hartree
22	-	2	-0.32161 Hartree
23	-	2	-0.31635 Hartree
24	-	2	-0.24951 Hartree
25	-	0	0.02748 Hartree
26	-	0	0.08596 Hartree
27	-	0	0.12646 Hartree
28	-	0	0.13538 Hartree
29	-	0	0.13693 Hartree
30	-	0	0.15489 Hartree
31	-	0	0.15809 Hartree
32	-	0	0.16746 Hartree
33	-	0	0.19081 Hartree
34	-	0	0.20067 Hartree
35	-	0	0.20654 Hartree
36	-	0	0.21578 Hartree
37	-	0	0.22473 Hartree
38	-	0	0.22745 Hartree
39	-	0	0.24314 Hartree
40	-	0	0.24687 Hartree
41	-	0	0.30586 Hartree
42	-	0	0.36813 Hartree
43	-	0	0.49059 Hartree
44	-	0	0.50810 Hartree
45	-	0	0.51495 Hartree
46	-	0	0.53718 Hartree
47	-	0	0.54512 Hartree
48	-	0	0.57237 Hartree
49	-	0	0.61607 Hartree
50	-	0	0.61746 Hartree
51	-	0	0.65563 Hartree
52	-	0	0.68551 Hartree
53	-	0	0.69079 Hartree
54	-	0	0.72392 Hartree
55	-	0	0.75234 Hartree
56	-	0	0.76358 Hartree
57	-	0	0.83822 Hartree
58	-	0	0.84202 Hartree
59	-	0	0.85530 Hartree
60	-	0	0.87005 Hartree
61	-	0	0.87847 Hartree
62	-	0	0.90456 Hartree
63	-	0	0.90504 Hartree
64	-	0	0.91554 Hartree
65	-	0	0.91674 Hartree
66	-	0	0.93990 Hartree
67	-	0	0.94768 Hartree
68	-	0	0.95522 Hartree
69	-	0	0.98730 Hartree
70	-	0	0.99052 Hartree
71	-	0	1.00357 Hartree
72	-	0	1.05651 Hartree
73	-	0	1.11143 Hartree
74	-	0	1.21936 Hartree
75	-	0	1.30369 Hartree
76	-	0	1.33041 Hartree
77	-	0	1.42237 Hartree
78	-	0	1.51705 Hartree
79	-	0	1.55103 Hartree
80	-	0	1.58963 Hartree
81	-	0	1.64543 Hartree
82	-	0	1.72750 Hartree
83	-	0	1.74987 Hartree
84	-	0	1.80226 Hartree
85	-	0	1.81921 Hartree
86	-	0	1.85921 Hartree
87	-	0	1.87051 Hartree
88	-	0	1.94272 Hartree
89	-	0	1.98064 Hartree
90	-	0	2.09017 Hartree
91	-	0	2.09051 Hartree
92	-	0	2.10712 Hartree
93	-	0	2.13024 Hartree
94	-	0	2.16239 Hartree
95	-	0	2.20165 Hartree
96	-	0	2.24586 Hartree
97	-	0	2.25348 Hartree
98	-	0	2.26304 Hartree
99	-	0	2.26680 Hartree
100	-	0	2.33013 Hartree
101	-	0	2.36050 Hartree
102	-	0	2.47515 Hartree
103	-	0	2.58519 Hartree
104	-	0	2.61848 Hartree
105	-	0	2.66666 Hartree
106	-	0	2.70818 Hartree
107	-	0	2.83879 Hartree
108	-	0	2.95064 Hartree
109	-	0	4.13267 Hartree
110	-	0	4.18218 Hartree
111	-	0	4.30613 Hartree
112	-	0	4.30986 Hartree
113	-	0	4.38873 Hartree
114	-	0	4.68654 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.08388
2	C	-0.67040
3	H	0.23082
4	H	0.23662
5	H	0.23101
6	C	-0.68166
7	H	0.23474
8	H	0.23440
9	H	0.23474
10	C	-0.67040
11	H	0.23662
12	H	0.23082
13	H	0.23101
14	C	-0.20990
15	C	-0.44255
16	H	0.21370
17	H	0.22152
18	H	0.22280

Natural Atomic Orbitals

Display Range		- / 114
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999993330	-10.198412294 Hartree
2	C1 Val(2s)	0.922080750	-0.114339542 Hartree
3	C1 Ryd(3s)	0.000138054	2.665650841 Hartree
4	C1 Ryd(4s)	0.000031879	3.465378158 Hartree
5	C1 Val(2p)	1.052792201	-0.046022579 Hartree
6	C1 Ryd(3p)	0.003664072	0.919400235 Hartree
7	C1 Val(2p)	1.052616361	-0.044008687 Hartree
8	C1 Ryd(3p)	0.002054153	0.807085116 Hartree
9	C1 Val(2p)	1.045018926	-0.049584450 Hartree
10	C1 Ryd(3p)	0.001711165	0.812192213 Hartree
11	C1 Ryd(3d)	0.000599344	2.120160686 Hartree
12	C1 Ryd(3d)	0.000665719	2.085874287 Hartree
13	C1 Ryd(3d)	0.000793366	2.184061139 Hartree
14	C1 Ryd(3d)	0.000900498	2.309468964 Hartree
15	C1 Ryd(3d)	0.000821508	2.243602348 Hartree
16	C2 Cor(1s)	1.999994494	-10.172395744 Hartree
17	C2 Val(2s)	1.101742448	-0.175125285 Hartree
18	C2 Ryd(3s)	0.000607403	1.399524630 Hartree
19	C2 Ryd(4s)	0.000017695	4.160111427 Hartree
20	C2 Val(2p)	1.223378237	-0.073855856 Hartree
21	C2 Ryd(3p)	0.002045488	0.717274375 Hartree
22	C2 Val(2p)	1.202631673	-0.071318588 Hartree
23	C2 Ryd(3p)	0.001683743	0.703660971 Hartree
24	C2 Val(2p)	1.132313136	-0.059385038 Hartree
25	C2 Ryd(3p)	0.001656941	0.632322270 Hartree
26	C2 Ryd(3d)	0.000421516	1.944529960 Hartree
27	C2 Ryd(3d)	0.000471049	1.983400449 Hartree
28	C2 Ryd(3d)	0.000756342	2.070447204 Hartree
29	C2 Ryd(3d)	0.001529945	2.172273817 Hartree
30	C2 Ryd(3d)	0.001152654	2.144185886 Hartree
31	H3 Val(1s)	0.768223602	0.102846826 Hartree
32	H3 Ryd(2s)	0.000954878	0.679541773 Hartree
33	H4 Val(1s)	0.762382631	0.109626650 Hartree
34	H4 Ryd(2s)	0.000999952	0.675936939 Hartree
35	H5 Val(1s)	0.767986159	0.102731658 Hartree
36	H5 Ryd(2s)	0.001008165	0.680202224 Hartree
37	C6 Cor(1s)	1.999994480	-10.170238139 Hartree
38	C6 Val(2s)	1.095760202	-0.171055053 Hartree
39	C6 Ryd(3s)	0.000550840	1.413429072 Hartree
40	C6 Ryd(4s)	0.000020721	4.168947154 Hartree
41	C6 Val(2p)	1.081716743	-0.047910467 Hartree
42	C6 Ryd(3p)	0.001440520	0.575275840 Hartree
43	C6 Val(2p)	1.246451748	-0.077901300 Hartree
44	C6 Ryd(3p)	0.002356441	0.781996277 Hartree
45	C6 Val(2p)	1.246844679	-0.076501385 Hartree
46	C6 Ryd(3p)	0.002244421	0.739574426 Hartree
47	C6 Ryd(3d)	0.000607248	1.972098235 Hartree
48	C6 Ryd(3d)	0.000766045	1.997866063 Hartree
49	C6 Ryd(3d)	0.000918085	2.040703245 Hartree
50	C6 Ryd(3d)	0.000985856	2.202776172 Hartree
51	C6 Ryd(3d)	0.001001333	2.107661261 Hartree
52	H7 Val(1s)	0.764208550	0.106268632 Hartree
53	H7 Ryd(2s)	0.001046910	0.699022177 Hartree
54	H8 Val(1s)	0.764678980	0.105101171 Hartree
55	H8 Ryd(2s)	0.000920728	0.681152089 Hartree
56	H9 Val(1s)	0.764208550	0.106268632 Hartree
57	H9 Ryd(2s)	0.001046910	0.699022177 Hartree
58	C10 Cor(1s)	1.999994494	-10.172395744 Hartree
59	C10 Val(2s)	1.101742448	-0.175125285 Hartree
60	C10 Ryd(3s)	0.000607403	1.399524630 Hartree
61	C10 Ryd(4s)	0.000017695	4.160111427 Hartree
62	C10 Val(2p)	1.223378237	-0.073855856 Hartree
63	C10 Ryd(3p)	0.002045488	0.717274375 Hartree
64	C10 Val(2p)	1.202631673	-0.071318588 Hartree
65	C10 Ryd(3p)	0.001683743	0.703660971 Hartree
66	C10 Val(2p)	1.132313136	-0.059385038 Hartree
67	C10 Ryd(3p)	0.001656941	0.632322270 Hartree
68	C10 Ryd(3d)	0.000421516	1.944529960 Hartree
69	C10 Ryd(3d)	0.000471049	1.983400449 Hartree
70	C10 Ryd(3d)	0.000756342	2.070447204 Hartree
71	C10 Ryd(3d)	0.001529945	2.172273817 Hartree
72	C10 Ryd(3d)	0.001152654	2.144185886 Hartree
73	H11 Val(1s)	0.762382631	0.109626650 Hartree
74	H11 Ryd(2s)	0.000999952	0.675936939 Hartree
75	H12 Val(1s)	0.768223602	0.102846826 Hartree
76	H12 Ryd(2s)	0.000954878	0.679541773 Hartree
77	H13 Val(1s)	0.767986159	0.102731658 Hartree
78	H13 Ryd(2s)	0.001008165	0.680202224 Hartree
79	C14 Cor(1s)	1.999995983	-10.181313918 Hartree
80	C14 Val(2s)	0.970347266	-0.093612982 Hartree
81	C14 Ryd(3s)	0.002850142	1.029448498 Hartree
82	C14 Ryd(4s)	0.000064575	4.309759793 Hartree
83	C14 Val(2p)	1.184356772	-0.033500011 Hartree
84	C14 Ryd(3p)	0.004264382	1.058082699 Hartree
85	C14 Val(2p)	1.059092887	0.012632344 Hartree
86	C14 Ryd(3p)	0.004436573	0.770878331 Hartree
87	C14 Val(2p)	0.977646905	-0.089791319 Hartree
88	C14 Ryd(3p)	0.003002809	0.683579904 Hartree
89	C14 Ryd(3d)	0.000774010	2.335727747 Hartree
90	C14 Ryd(3d)	0.000217954	1.836946112 Hartree
91	C14 Ryd(3d)	0.000763875	2.003048661 Hartree
92	C14 Ryd(3d)	0.001289487	2.354203160 Hartree
93	C14 Ryd(3d)	0.000791582	2.186994408 Hartree
94	C15 Cor(1s)	1.999996535	-10.172032842 Hartree
95	C15 Val(2s)	1.052984733	-0.122425298 Hartree
96	C15 Ryd(3s)	0.000703254	1.196407589 Hartree
97	C15 Ryd(4s)	0.000020516	3.913531755 Hartree
98	C15 Val(2p)	1.190864210	-0.025341891 Hartree
99	C15 Ryd(3p)	0.003278168	0.856785106 Hartree
100	C15 Val(2p)	1.157412105	-0.009887585 Hartree
101	C15 Ryd(3p)	0.002651635	0.706179127 Hartree
102	C15 Val(2p)	1.029498792	-0.099643036 Hartree
103	C15 Ryd(3p)	0.001184426	0.598504264 Hartree
104	C15 Ryd(3d)	0.001033423	2.302781815 Hartree
105	C15 Ryd(3d)	0.000195548	1.769890370 Hartree
106	C15 Ryd(3d)	0.000515023	1.878101757 Hartree
107	C15 Ryd(3d)	0.001238065	2.281536699 Hartree
108	C15 Ryd(3d)	0.000969531	2.127850974 Hartree
109	H16 Val(1s)	0.785524902	0.106734648 Hartree
110	H16 Ryd(2s)	0.000778838	0.686908186 Hartree
111	H17 Val(1s)	0.777755913	0.109695950 Hartree
112	H17 Ryd(2s)	0.000728064	0.624621826 Hartree
113	H18 Val(1s)	0.775835559	0.105723785 Hartree
114	H18 Ryd(2s)	0.001367939	0.635856652 Hartree

Natural Hybrid Orbitals

Display Range		- / 114
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993330	-10.198412294 Hartree
2	CR(1)C2 s(100.00%)	1.999994494	-10.172395744 Hartree
3	CR(1)C6 s(100.00%)	1.999994480	-10.170238139 Hartree
4	CR(1)C10 s(100.00%)	1.999994494	-10.172395744 Hartree
5	CR(1)C14 s(100.00%)	1.999995983	-10.181313918 Hartree
6	CR(1)C15 s(100.00%)	1.999996535	-10.172032842 Hartree
7	BD(1)C1(C2) 1s(24.48%)p3.08(75.48%)d0.00(0.05%)	1.017383049	-0.065970270 Hartree
8	BD(1)C2(C1) 2s(28.92%)p2.46(71.02%)d0.00(0.05%)	0.974237466	-0.054714836 Hartree
9	BD(1)C1(C6) 1s(25.59%)p2.91(74.36%)d0.00(0.04%)	1.018785288	-0.063170487 Hartree
10	BD(1)C6(C1) 6s(29.09%)p2.44(70.85%)d0.00(0.06%)	0.979518239	-0.048783930 Hartree
11	BD(1)C1(C10) 1s(24.48%)p3.08(75.48%)d0.00(0.05%)	1.017383049	-0.065970270 Hartree
12	BD(1)C10(C1) 10s(28.92%)p2.46(71.02%)d0.00(0.05%)	0.974237466	-0.054714836 Hartree
13	BD(1)C1(C14) 1s(25.45%)p2.93(74.50%)d0.00(0.06%)	1.020689186	-0.050283389 Hartree
14	BD(1)C14(C1) 14s(33.61%)p1.97(66.33%)d0.00(0.06%)	0.982365239	-0.032546597 Hartree
15	BD(1)C2(H3) 2s(23.64%)p3.23(76.27%)d0.00(0.09%)	1.228464299	-0.103848805 Hartree
16	BD(1)H3(C2) 3s(100.00%)	0.768223054	0.103338558 Hartree
17	BD(1)C2(H4) 2s(23.83%)p3.19(76.09%)d0.00(0.09%)	1.234189294	-0.103393628 Hartree
18	BD(1)H4(C2) 4s(100.00%)	0.762382132	0.110099746 Hartree
19	BD(1)C2(H5) 2s(23.54%)p3.24(76.37%)d0.00(0.09%)	1.228031421	-0.103557964 Hartree
20	BD(1)H5(C2) 5s(100.00%)	0.767985230	0.103372283 Hartree
21	BD(1)C6(H7) 6s(23.66%)p3.22(76.26%)d0.00(0.09%)	1.232673329	-0.103683415 Hartree
22	BD(1)H7(C6) 7s(100.00%)	0.764207683	0.106895428 Hartree
23	BD(1)C6(H8) 6s(23.53%)p3.25(76.38%)d0.00(0.09%)	1.230900523	-0.102462040 Hartree
24	BD(1)H8(C6) 8s(100.00%)	0.764678568	0.105529345 Hartree
25	BD(1)C6(H9) 6s(23.66%)p3.22(76.26%)d0.00(0.09%)	1.232673329	-0.103683415 Hartree
26	BD(1)H9(C6) 9s(100.00%)	0.764207683	0.106895428 Hartree
27	BD(1)C10(H11) 10s(23.83%)p3.19(76.09%)d0.00(0.09%)	1.234189294	-0.103393628 Hartree
28	BD(1)H11(C10) 11s(100.00%)	0.762382132	0.110099746 Hartree
29	BD(1)C10(H12) 10s(23.64%)p3.23(76.27%)d0.00(0.09%)	1.228464299	-0.103848805 Hartree
30	BD(1)H12(C10) 12s(100.00%)	0.768223054	0.103338558 Hartree
31	BD(1)C10(H13) 10s(23.54%)p3.24(76.37%)d0.00(0.09%)	1.228031421	-0.103557964 Hartree
32	BD(1)H13(C10) 13s(100.00%)	0.767985230	0.103372283 Hartree
33	BD(1)C14(C15) 14s(39.23%)p1.55(60.71%)d0.00(0.07%)	1.017543475	0.031259915 Hartree
34	BD(1)C15(C14) 15s(40.14%)p1.49(59.77%)d0.00(0.09%)	0.979925349	0.055068001 Hartree
35	BD(2)C14(C15) 14s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.978584811	-0.090780296 Hartree
36	BD(2)C15(C14) 15s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.031198408	-0.101933192 Hartree
37	BD(1)C14(H18) 14s(27.10%)p2.69(72.81%)d0.00(0.09%)	1.219478296	-0.097707252 Hartree
38	BD(1)H18(C14) 18s(100.00%)	0.775831008	0.107065096 Hartree
39	BD(1)C15(H16) 15s(29.97%)p2.33(69.94%)d0.00(0.09%)	1.211492530	-0.094583216 Hartree
40	BD(1)H16(C15) 16s(100.00%)	0.785522354	0.107762164 Hartree
41	BD(1)C15(H17) 15s(29.85%)p2.35(70.06%)d0.00(0.09%)	1.215242919	-0.092790970 Hartree
42	BD(1)H17(C15) 17s(100.00%)	0.777754592	0.110436154 Hartree
43	RY(1)C1 s(0.31%)p99.99(95.67%)d13.16(4.02%)	0.004101885	1.023935622 Hartree
44	RY(2)C1 s(1.73%)p51.68(89.41%)d5.12(8.86%)	0.001925708	0.984291004 Hartree
45	RY(3)C1 s(0.00%)p1.00(94.59%)d0.06(5.41%)	0.001783428	0.908097916 Hartree
46	RY(4)C1 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000522828	2.125977894 Hartree
47	RY(5)C1 s(2.89%)p0.02(0.05%)d33.60(97.07%)	0.000407325	2.038463583 Hartree
48	RY(6)C1 s(10.44%)p0.39(4.08%)d8.18(85.48%)	0.000339104	2.194343927 Hartree
49	RY(7)C1 s(0.00%)p1.00(5.43%)d17.41(94.57%)	0.000339424	2.044896998 Hartree
50	RY(8)C1 s(9.47%)p0.44(4.18%)d9.12(86.35%)	0.000167744	2.313713605 Hartree
51	RY(9)C1 s(85.27%)p0.04(3.41%)d0.13(11.32%)	0.000057602	4.011410423 Hartree
52	RY(10)C1 s(89.89%)p0.04(3.33%)d0.08(6.78%)	0.000002379	1.959182175 Hartree
53	RY(1)C2 s(0.06%)p99.99(89.03%)d99.99(10.91%)	0.002399768	0.924609215 Hartree
54	RY(2)C2 s(1.25%)p70.15(87.91%)d8.65(10.84%)	0.002155693	0.927253355 Hartree
55	RY(3)C2 s(69.11%)p0.41(28.00%)d0.04(2.89%)	0.000822145	1.231766865 Hartree
56	RY(4)C2 s(26.19%)p1.89(49.51%)d0.93(24.30%)	0.000048167	1.330459654 Hartree
57	RY(5)C2 s(3.91%)p6.88(26.91%)d17.68(69.17%)	0.000032910	1.670662298 Hartree
58	RY(6)C2 s(1.79%)p0.89(1.60%)d53.85(96.61%)	0.000013285	1.953703448 Hartree
59	RY(7)C2 s(0.26%)p18.65(4.77%)d99.99(94.97%)	0.000007610	1.849163563 Hartree
60	RY(8)C2 s(1.63%)p0.70(1.15%)d59.53(97.22%)	0.000005087	2.125172901 Hartree
61	RY(9)C2 s(0.64%)p13.15(8.46%)d99.99(90.89%)	0.000000920	2.028216719 Hartree
62	RY(10)C2 s(95.21%)p0.03(2.91%)d0.02(1.88%)	0.000000204	3.872553438 Hartree
63	RY(1)H3 s(100.00%)	0.000955426	0.679050040 Hartree
64	RY(1)H4 s(100.00%)	0.001000451	0.675463842 Hartree
65	RY(1)H5 s(100.00%)	0.001009094	0.679561599 Hartree
66	RY(1)C6 s(0.00%)p1.00(89.56%)d0.12(10.44%)	0.002474081	0.918904505 Hartree
67	RY(2)C6 s(0.07%)p99.99(91.91%)d99.99(8.02%)	0.002406760	0.924151918 Hartree
68	RY(3)C6 s(59.36%)p0.65(38.63%)d0.03(2.00%)	0.000869470	1.154976469 Hartree
69	RY(4)C6 s(38.54%)p1.34(51.80%)d0.25(9.66%)	0.000086114	1.216360486 Hartree
70	RY(5)C6 s(0.25%)p25.32(6.31%)d99.99(93.44%)	0.000031702	1.832316313 Hartree
71	RY(6)C6 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.000013443	1.901028315 Hartree
72	RY(7)C6 s(5.58%)p1.35(7.52%)d15.57(86.90%)	0.000009764	2.107521831 Hartree
73	RY(8)C6 s(1.63%)p0.22(0.36%)d60.09(98.01%)	0.000005067	2.157657597 Hartree
74	RY(9)C6 s(0.00%)p1.00(10.29%)d8.72(89.71%)	0.000002711	1.953203163 Hartree
75	RY(10)C6 s(94.63%)p0.04(3.60%)d0.02(1.78%)	0.000000353	3.819451744 Hartree
76	RY(1)H7 s(100.00%)	0.001047777	0.698395381 Hartree
77	RY(1)H8 s(100.00%)	0.000921140	0.680723914 Hartree
78	RY(1)H9 s(100.00%)	0.001047777	0.698395381 Hartree
79	RY(1)C10 s(0.06%)p99.99(89.03%)d99.99(10.91%)	0.002399768	0.924609215 Hartree
80	RY(2)C10 s(1.25%)p70.15(87.91%)d8.65(10.84%)	0.002155693	0.927253355 Hartree
81	RY(3)C10 s(69.11%)p0.41(28.00%)d0.04(2.89%)	0.000822145	1.231766865 Hartree
82	RY(4)C10 s(26.19%)p1.89(49.51%)d0.93(24.30%)	0.000048167	1.330459654 Hartree
83	RY(5)C10 s(3.91%)p6.88(26.91%)d17.68(69.17%)	0.000032910	1.670662298 Hartree
84	RY(6)C10 s(1.79%)p0.89(1.60%)d53.85(96.61%)	0.000013285	1.953703449 Hartree
85	RY(7)C10 s(0.26%)p18.65(4.77%)d99.99(94.97%)	0.000007610	1.849163563 Hartree
86	RY(8)C10 s(1.63%)p0.70(1.15%)d59.53(97.22%)	0.000005087	2.125172901 Hartree
87	RY(9)C10 s(0.64%)p13.15(8.46%)d99.99(90.89%)	0.000000920	2.028216720 Hartree
88	RY(10)C10 s(95.21%)p0.03(2.91%)d0.02(1.88%)	0.000000204	3.872553436 Hartree
89	RY(1)H11 s(100.00%)	0.001000451	0.675463842 Hartree
90	RY(1)H12 s(100.00%)	0.000955426	0.679050040 Hartree
91	RY(1)H13 s(100.00%)	0.001009094	0.679561599 Hartree
92	RY(1)C14 s(1.97%)p45.71(90.01%)d4.07(8.02%)	0.004632717	1.206193861 Hartree
93	RY(2)C14 s(0.00%)p1.00(88.41%)d0.13(11.59%)	0.003029964	0.824679697 Hartree
94	RY(3)C14 s(0.80%)p99.99(96.20%)d3.75(3.00%)	0.002632420	0.843183907 Hartree
95	RY(4)C14 s(95.03%)p0.02(2.22%)d0.03(2.76%)	0.001458367	1.115065589 Hartree
96	RY(5)C14 s(13.66%)p0.07(0.92%)d6.25(85.42%)	0.000140083	2.471287322 Hartree
97	RY(6)C14 s(54.71%)p0.04(2.08%)d0.79(43.21%)	0.000010494	3.368827054 Hartree
98	RY(7)C14 s(0.00%)p1.00(0.39%)d99.99(99.61%)	0.000010483	1.831199035 Hartree
99	RY(8)C14 s(0.00%)p1.00(11.27%)d7.87(88.73%)	0.000006285	1.868684923 Hartree
100	RY(9)C14 s(3.31%)p1.37(4.52%)d27.82(92.16%)	0.000005548	2.267224494 Hartree
101	RY(10)C14 s(30.59%)p0.14(4.20%)d2.13(65.20%)	0.000001037	2.757825694 Hartree
102	RY(1)C15 s(0.02%)p99.99(92.64%)d99.99(7.34%)	0.003387910	1.155302920 Hartree
103	RY(2)C15 s(22.03%)p3.49(76.98%)d0.04(0.99%)	0.001035771	0.707019307 Hartree
104	RY(3)C15 s(0.00%)p1.00(96.70%)d0.03(3.30%)	0.000188721	0.630375640 Hartree
105	RY(4)C15 s(40.91%)p0.07(2.78%)d1.38(56.31%)	0.000063865	2.168877550 Hartree
106	RY(5)C15 s(25.62%)p0.21(5.33%)d2.70(69.05%)	0.000003933	2.588247142 Hartree
107	RY(6)C15 s(0.00%)p1.00(2.06%)d47.64(97.94%)	0.000002985	1.856829624 Hartree
108	RY(7)C15 s(0.00%)p1.00(1.31%)d75.28(98.69%)	0.000003675	1.761581283 Hartree
109	RY(8)C15 s(35.68%)p0.32(11.45%)d1.48(52.87%)	0.000002695	1.710509764 Hartree
110	RY(9)C15 s(36.05%)p0.02(0.82%)d1.75(63.13%)	0.000000403	2.789341987 Hartree
111	RY(10)C15 s(39.73%)p0.26(10.21%)d1.26(50.05%)	0.000000264	2.240425804 Hartree
112	RY(1)H16 s(100.00%)	0.000781386	0.685880670 Hartree
113	RY(1)H17 s(100.00%)	0.000729385	0.623881622 Hartree
114	RY(1)H18 s(100.00%)	0.001372490	0.634515341 Hartree

Natural Bond Orbitals

Display Range		- / 114
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	116	1.999993330	-10.198412294 Hartree
2	CR(1)C2	117	1.999994494	-10.172395744 Hartree
3	CR(1)C6	118	1.999994480	-10.170238139 Hartree
4	CR(1)C10	119	1.999994494	-10.172395744 Hartree
5	CR(1)C14	120	1.999995983	-10.181313918 Hartree
6	CR(1)C15	121	1.999996535	-10.172032842 Hartree
7	BD(1)C1-C2	122, 123	1.969322478	-0.494196700 Hartree
8	BD(1)C1-C6	124, 125	1.977641735	-0.499639617 Hartree
9	BD(1)C1-C10	126, 127	1.969322478	-0.494196700 Hartree
10	BD(1)C1-C14	128, 129	1.970662608	-0.513250366 Hartree
11	BD(1)C2-H3	130, 131	1.990527052	-0.458230428 Hartree
12	BD(1)C2-H4	132, 133	1.990649036	-0.456467110 Hartree
13	BD(1)C2-H5	134, 135	1.989066186	-0.457318043 Hartree
14	BD(1)C6-H7	136, 137	1.990199955	-0.456416047 Hartree
15	BD(1)C6-H8	138, 139	1.989682907	-0.456306030 Hartree
16	BD(1)C6-H9	140, 141	1.990199955	-0.456416047 Hartree
17	BD(1)C10-H11	142, 143	1.990649036	-0.456467110 Hartree
18	BD(1)C10-H12	144, 145	1.990527052	-0.458230428 Hartree
19	BD(1)C10-H13	146, 147	1.989066186	-0.457318043 Hartree
20	BD(1)C14-C15	148, 149	1.989697846	-0.603151880 Hartree
21	BD(2)C14-C15	150, 151	1.982565811	-0.256508262 Hartree
22	BD(1)C14-H18	152, 153	1.978904772	-0.465958087 Hartree
23	BD(1)C15-H16	154, 155	1.986193809	-0.473297980 Hartree
24	BD(1)C15-H17	156, 157	1.985762801	-0.471351373 Hartree
25	BD*(1)C1-C2		0.022298037	0.373511594 Hartree
26	BD*(1)C1-C6		0.020661791	0.387685200 Hartree
27	BD*(1)C1-C10		0.022298037	0.373511594 Hartree
28	BD*(1)C1-C14		0.032391817	0.430420380 Hartree
29	BD*(1)C2-H3		0.006160302	0.457720182 Hartree
30	BD*(1)C2-H4		0.005922390	0.463173229 Hartree
31	BD*(1)C2-H5		0.006950465	0.457132362 Hartree
32	BD*(1)C6-H7		0.006681056	0.459628059 Hartree
33	BD*(1)C6-H8		0.005896184	0.459373335 Hartree
34	BD*(1)C6-H9		0.006681056	0.459628059 Hartree
35	BD*(1)C10-H11		0.005922390	0.463173229 Hartree
36	BD*(1)C10-H12		0.006160302	0.457720182 Hartree
37	BD*(1)C10-H13		0.006950465	0.457132362 Hartree
38	BD*(1)C14-C15		0.007770978	0.689479796 Hartree
39	BD*(2)C14-C15		0.027217407	0.063794774 Hartree
40	BD*(1)C14-H18		0.016404532	0.475315931 Hartree
41	BD*(1)C15-H16		0.010821075	0.486476928 Hartree
42	BD*(1)C15-H17		0.007234710	0.488996557 Hartree
43	RY(1)C1	158	0.004101885	1.023935622 Hartree
44	RY(2)C1	159	0.001925708	0.984291004 Hartree
45	RY(3)C1	160	0.001783428	0.908097916 Hartree
46	RY(4)C1	161	0.000522828	2.125977894 Hartree
47	RY(5)C1	162	0.000407325	2.038463583 Hartree
48	RY(6)C1	163	0.000339104	2.194343927 Hartree
49	RY(7)C1	164	0.000339424	2.044896998 Hartree
50	RY(8)C1	165	0.000167744	2.313713605 Hartree
51	RY(9)C1	166	0.000057602	4.011410423 Hartree
52	RY(10)C1	167	0.000002379	1.959182175 Hartree
53	RY(1)C2	168	0.002399768	0.924609215 Hartree
54	RY(2)C2	169	0.002155693	0.927253355 Hartree
55	RY(3)C2	170	0.000822145	1.231766865 Hartree
56	RY(4)C2	171	0.000048167	1.330459654 Hartree
57	RY(5)C2	172	0.000032910	1.670662298 Hartree
58	RY(6)C2	173	0.000013285	1.953703448 Hartree
59	RY(7)C2	174	0.000007610	1.849163563 Hartree
60	RY(8)C2	175	0.000005087	2.125172901 Hartree
61	RY(9)C2	176	0.000000920	2.028216719 Hartree
62	RY(10)C2	177	0.000000204	3.872553438 Hartree
63	RY(1)H3	178	0.000955426	0.679050040 Hartree
64	RY(1)H4	179	0.001000451	0.675463842 Hartree
65	RY(1)H5	180	0.001009094	0.679561599 Hartree
66	RY(1)C6	181	0.002474081	0.918904505 Hartree
67	RY(2)C6	182	0.002406760	0.924151918 Hartree
68	RY(3)C6	183	0.000869470	1.154976469 Hartree
69	RY(4)C6	184	0.000086114	1.216360486 Hartree
70	RY(5)C6	185	0.000031702	1.832316313 Hartree
71	RY(6)C6	186	0.000013443	1.901028315 Hartree
72	RY(7)C6	187	0.000009764	2.107521831 Hartree
73	RY(8)C6	188	0.000005067	2.157657597 Hartree
74	RY(9)C6	189	0.000002711	1.953203163 Hartree
75	RY(10)C6	190	0.000000353	3.819451744 Hartree
76	RY(1)H7	191	0.001047777	0.698395381 Hartree
77	RY(1)H8	192	0.000921140	0.680723914 Hartree
78	RY(1)H9	193	0.001047777	0.698395381 Hartree
79	RY(1)C10	194	0.002399768	0.924609215 Hartree
80	RY(2)C10	195	0.002155693	0.927253355 Hartree
81	RY(3)C10	196	0.000822145	1.231766865 Hartree
82	RY(4)C10	197	0.000048167	1.330459654 Hartree
83	RY(5)C10	198	0.000032910	1.670662298 Hartree
84	RY(6)C10	199	0.000013285	1.953703449 Hartree
85	RY(7)C10	200	0.000007610	1.849163563 Hartree
86	RY(8)C10	201	0.000005087	2.125172901 Hartree
87	RY(9)C10	202	0.000000920	2.028216720 Hartree
88	RY(10)C10	203	0.000000204	3.872553436 Hartree
89	RY(1)H11	204	0.001000451	0.675463842 Hartree
90	RY(1)H12	205	0.000955426	0.679050040 Hartree
91	RY(1)H13	206	0.001009094	0.679561599 Hartree
92	RY(1)C14	207	0.004632717	1.206193861 Hartree
93	RY(2)C14	208	0.003029964	0.824679697 Hartree
94	RY(3)C14	209	0.002632420	0.843183907 Hartree
95	RY(4)C14	210	0.001458367	1.115065589 Hartree
96	RY(5)C14	211	0.000140083	2.471287322 Hartree
97	RY(6)C14	212	0.000010494	3.368827054 Hartree
98	RY(7)C14	213	0.000010483	1.831199035 Hartree
99	RY(8)C14	214	0.000006285	1.868684923 Hartree
100	RY(9)C14	215	0.000005548	2.267224494 Hartree
101	RY(10)C14	216	0.000001037	2.757825694 Hartree
102	RY(1)C15	217	0.003387910	1.155302920 Hartree
103	RY(2)C15	218	0.001035771	0.707019307 Hartree
104	RY(3)C15	219	0.000188721	0.630375640 Hartree
105	RY(4)C15	220	0.000063865	2.168877550 Hartree
106	RY(5)C15	221	0.000003933	2.588247142 Hartree
107	RY(6)C15	222	0.000002985	1.856829624 Hartree
108	RY(7)C15	223	0.000003675	1.761581283 Hartree
109	RY(8)C15	224	0.000002695	1.710509764 Hartree
110	RY(9)C15	225	0.000000403	2.789341987 Hartree
111	RY(10)C15	226	0.000000264	2.240425804 Hartree
112	RY(1)H16	227	0.000781386	0.685880670 Hartree
113	RY(1)H17	228	0.000729385	0.623881622 Hartree
114	RY(1)H18	229	0.001372490	0.634515341 Hartree

Quote