WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H12
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-235.852034539 Hartree
Dipole Moment	0.5496 Debye
Server	batch (390602)
CPU time	8.2 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.312444
2	C	-0.450822
3	H	0.141996
4	H	0.150162
5	H	0.150162
6	C	0.220090
7	C	-0.312444
8	C	-0.450822
9	H	0.141996
10	H	0.150162
11	H	0.150162
12	H	0.141424
13	H	0.141424
14	C	-0.409244
15	H	0.132673
16	H	0.132673
17	H	0.141424
18	H	0.141424

Molecular Orbitals

Display Range		- / 114
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-10.18664 Hartree
2	B2	2	-10.18339 Hartree
3	A1	2	-10.18338 Hartree
4	B2	2	-10.17263 Hartree
5	A1	2	-10.17263 Hartree
6	A1	2	-10.16290 Hartree
7	A1	2	-0.81169 Hartree
8	B2	2	-0.75099 Hartree
9	A1	2	-0.70224 Hartree
10	A1	2	-0.64926 Hartree
11	B2	2	-0.60109 Hartree
12	A1	2	-0.50830 Hartree
13	B2	2	-0.46678 Hartree
14	B1	2	-0.45434 Hartree
15	A2	2	-0.42994 Hartree
16	A1	2	-0.41834 Hartree
17	A1	2	-0.39629 Hartree
18	B2	2	-0.37246 Hartree
19	B1	2	-0.35924 Hartree
20	B2	2	-0.35295 Hartree
21	A1	2	-0.33585 Hartree
22	A2	2	-0.33465 Hartree
23	B2	2	-0.31571 Hartree
24	B1	2	-0.23882 Hartree
25	B1	0	0.03380 Hartree
26	A1	0	0.09250 Hartree
27	B2	0	0.12150 Hartree
28	A1	0	0.12539 Hartree
29	B1	0	0.15214 Hartree
30	B2	0	0.15573 Hartree
31	A1	0	0.16422 Hartree
32	A2	0	0.17348 Hartree
33	B2	0	0.18021 Hartree
34	A1	0	0.18951 Hartree
35	A2	0	0.19656 Hartree
36	B1	0	0.20160 Hartree
37	A1	0	0.21329 Hartree
38	B2	0	0.21910 Hartree
39	A1	0	0.27043 Hartree
40	B2	0	0.27734 Hartree
41	B2	0	0.31483 Hartree
42	A1	0	0.37555 Hartree
43	A1	0	0.48689 Hartree
44	B2	0	0.52803 Hartree
45	B1	0	0.53332 Hartree
46	A2	0	0.54835 Hartree
47	A1	0	0.57612 Hartree
48	A1	0	0.58404 Hartree
49	B2	0	0.59780 Hartree
50	B1	0	0.60168 Hartree
51	B2	0	0.65362 Hartree
52	B1	0	0.68154 Hartree
53	A1	0	0.68191 Hartree
54	A1	0	0.69293 Hartree
55	A2	0	0.71764 Hartree
56	B2	0	0.79016 Hartree
57	B1	0	0.83312 Hartree
58	A1	0	0.83546 Hartree
59	B2	0	0.85309 Hartree
60	A1	0	0.85343 Hartree
61	B1	0	0.85972 Hartree
62	A2	0	0.89816 Hartree
63	B2	0	0.90325 Hartree
64	A1	0	0.90426 Hartree
65	A2	0	0.93027 Hartree
66	A1	0	0.94867 Hartree
67	B2	0	0.96239 Hartree
68	B2	0	0.97004 Hartree
69	B1	0	0.97158 Hartree
70	A1	0	0.97808 Hartree
71	B2	0	1.03673 Hartree
72	A1	0	1.04726 Hartree
73	A1	0	1.11285 Hartree
74	A1	0	1.16992 Hartree
75	B2	0	1.24720 Hartree
76	B2	0	1.36496 Hartree
77	B1	0	1.37945 Hartree
78	A2	0	1.40116 Hartree
79	B2	0	1.53882 Hartree
80	A1	0	1.63850 Hartree
81	A1	0	1.68951 Hartree
82	A2	0	1.69219 Hartree
83	B2	0	1.74161 Hartree
84	B1	0	1.81666 Hartree
85	A1	0	1.85713 Hartree
86	B2	0	1.86480 Hartree
87	A1	0	1.91431 Hartree
88	A2	0	1.91901 Hartree
89	B2	0	1.97555 Hartree
90	B1	0	2.00197 Hartree
91	A1	0	2.08019 Hartree
92	B2	0	2.08768 Hartree
93	A2	0	2.11810 Hartree
94	A1	0	2.17048 Hartree
95	B1	0	2.26469 Hartree
96	A1	0	2.28763 Hartree
97	B1	0	2.28981 Hartree
98	B2	0	2.30508 Hartree
99	A2	0	2.33319 Hartree
100	B2	0	2.37853 Hartree
101	A1	0	2.39251 Hartree
102	A2	0	2.41710 Hartree
103	B1	0	2.49887 Hartree
104	A1	0	2.57289 Hartree
105	B2	0	2.63072 Hartree
106	A1	0	2.63651 Hartree
107	A1	0	2.93791 Hartree
108	B2	0	2.97967 Hartree
109	A1	0	4.10436 Hartree
110	A1	0	4.18229 Hartree
111	B2	0	4.21381 Hartree
112	A1	0	4.27952 Hartree
113	B2	0	4.42604 Hartree
114	A1	0	4.58218 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.47826
2	C	-0.68330
3	H	0.23659
4	H	0.23091
5	H	0.23091
6	C	-0.00637
7	C	-0.47826
8	C	-0.68330
9	H	0.23659
10	H	0.23091
11	H	0.23091
12	H	0.23941
13	H	0.23941
14	C	-0.46112
15	H	0.21808
16	H	0.21808
17	H	0.23941
18	H	0.23941

Natural Atomic Orbitals

Display Range		- / 114
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994211	-10.183346942 Hartree
2	C1 Val(2s)	1.036508542	-0.152158000 Hartree
3	C1 Ryd(3s)	0.000766392	1.429977057 Hartree
4	C1 Ryd(4s)	0.000037787	4.342386555 Hartree
5	C1 Val(2p)	1.236393228	-0.078759018 Hartree
6	C1 Ryd(3p)	0.001569841	0.785601386 Hartree
7	C1 Val(2p)	1.040391660	-0.033895243 Hartree
8	C1 Ryd(3p)	0.001544377	0.691041639 Hartree
9	C1 Val(2p)	1.155252060	-0.061363499 Hartree
10	C1 Ryd(3p)	0.001661717	0.644075263 Hartree
11	C1 Ryd(3d)	0.000303600	1.853850307 Hartree
12	C1 Ryd(3d)	0.001754343	2.198775827 Hartree
13	C1 Ryd(3d)	0.000775787	2.279718783 Hartree
14	C1 Ryd(3d)	0.001130611	2.265084731 Hartree
15	C1 Ryd(3d)	0.000176488	1.960348311 Hartree
16	C2 Cor(1s)	1.999994517	-10.172597842 Hartree
17	C2 Val(2s)	1.105469084	-0.178303732 Hartree
18	C2 Ryd(3s)	0.000319040	1.281107771 Hartree
19	C2 Ryd(4s)	0.000025261	4.254643620 Hartree
20	C2 Val(2p)	1.243200945	-0.074647686 Hartree
21	C2 Ryd(3p)	0.001057623	0.647434324 Hartree
22	C2 Val(2p)	1.121781558	-0.053198306 Hartree
23	C2 Ryd(3p)	0.001512029	0.641896996 Hartree
24	C2 Val(2p)	1.204329069	-0.068261191 Hartree
25	C2 Ryd(3p)	0.001496945	0.674884339 Hartree
26	C2 Ryd(3d)	0.000118822	1.817782301 Hartree
27	C2 Ryd(3d)	0.001526736	2.178104910 Hartree
28	C2 Ryd(3d)	0.001125493	2.218325384 Hartree
29	C2 Ryd(3d)	0.001236189	2.210941964 Hartree
30	C2 Ryd(3d)	0.000110071	1.823706443 Hartree
31	H3 Val(1s)	0.762654939	0.107927426 Hartree
32	H3 Ryd(2s)	0.000756456	0.658106302 Hartree
33	H4 Val(1s)	0.767975235	0.105558269 Hartree
34	H4 Ryd(2s)	0.001116109	0.686699284 Hartree
35	H5 Val(1s)	0.767975235	0.105558269 Hartree
36	H5 Ryd(2s)	0.001116109	0.686699284 Hartree
37	C6 Cor(1s)	1.999996683	-10.186589968 Hartree
38	C6 Val(2s)	0.900596016	-0.063156738 Hartree
39	C6 Ryd(3s)	0.000817972	1.019750931 Hartree
40	C6 Ryd(4s)	0.000061677	4.318953790 Hartree
41	C6 Val(2p)	0.967383730	-0.080129018 Hartree
42	C6 Ryd(3p)	0.002626012	0.713800353 Hartree
43	C6 Val(2p)	1.028453040	0.000328232 Hartree
44	C6 Ryd(3p)	0.003435209	1.087531401 Hartree
45	C6 Val(2p)	1.095164703	0.012954008 Hartree
46	C6 Ryd(3p)	0.004385944	0.863935476 Hartree
47	C6 Ryd(3d)	0.000191320	1.922743960 Hartree
48	C6 Ryd(3d)	0.001028854	1.996177219 Hartree
49	C6 Ryd(3d)	0.000854445	2.401295130 Hartree
50	C6 Ryd(3d)	0.000614959	2.208521803 Hartree
51	C6 Ryd(3d)	0.000755194	2.467956850 Hartree
52	C7 Cor(1s)	1.999994211	-10.183346942 Hartree
53	C7 Val(2s)	1.036508542	-0.152158000 Hartree
54	C7 Ryd(3s)	0.000766392	1.429977057 Hartree
55	C7 Ryd(4s)	0.000037787	4.342386555 Hartree
56	C7 Val(2p)	1.236393228	-0.078759018 Hartree
57	C7 Ryd(3p)	0.001569841	0.785601386 Hartree
58	C7 Val(2p)	1.040391660	-0.033895243 Hartree
59	C7 Ryd(3p)	0.001544377	0.691041639 Hartree
60	C7 Val(2p)	1.155252060	-0.061363499 Hartree
61	C7 Ryd(3p)	0.001661717	0.644075263 Hartree
62	C7 Ryd(3d)	0.000303600	1.853850307 Hartree
63	C7 Ryd(3d)	0.001754343	2.198775827 Hartree
64	C7 Ryd(3d)	0.000775787	2.279718783 Hartree
65	C7 Ryd(3d)	0.001130611	2.265084731 Hartree
66	C7 Ryd(3d)	0.000176488	1.960348311 Hartree
67	C8 Cor(1s)	1.999994517	-10.172597842 Hartree
68	C8 Val(2s)	1.105469084	-0.178303732 Hartree
69	C8 Ryd(3s)	0.000319040	1.281107771 Hartree
70	C8 Ryd(4s)	0.000025261	4.254643620 Hartree
71	C8 Val(2p)	1.243200945	-0.074647686 Hartree
72	C8 Ryd(3p)	0.001057623	0.647434324 Hartree
73	C8 Val(2p)	1.121781558	-0.053198306 Hartree
74	C8 Ryd(3p)	0.001512029	0.641896996 Hartree
75	C8 Val(2p)	1.204329069	-0.068261191 Hartree
76	C8 Ryd(3p)	0.001496945	0.674884339 Hartree
77	C8 Ryd(3d)	0.000118822	1.817782301 Hartree
78	C8 Ryd(3d)	0.001526736	2.178104910 Hartree
79	C8 Ryd(3d)	0.001125493	2.218325384 Hartree
80	C8 Ryd(3d)	0.001236189	2.210941964 Hartree
81	C8 Ryd(3d)	0.000110071	1.823706443 Hartree
82	H9 Val(1s)	0.762654939	0.107927426 Hartree
83	H9 Ryd(2s)	0.000756456	0.658106302 Hartree
84	H10 Val(1s)	0.767975235	0.105558269 Hartree
85	H10 Ryd(2s)	0.001116109	0.686699284 Hartree
86	H11 Val(1s)	0.767975235	0.105558269 Hartree
87	H11 Ryd(2s)	0.001116109	0.686699284 Hartree
88	H12 Val(1s)	0.758863778	0.098799242 Hartree
89	H12 Ryd(2s)	0.001722847	0.687043790 Hartree
90	H13 Val(1s)	0.758863778	0.098799242 Hartree
91	H13 Ryd(2s)	0.001722847	0.687043790 Hartree
92	C14 Cor(1s)	1.999996579	-10.162878336 Hartree
93	C14 Val(2s)	1.039915195	-0.105761414 Hartree
94	C14 Ryd(3s)	0.000384915	1.394196194 Hartree
95	C14 Ryd(4s)	0.000028791	3.741239192 Hartree
96	C14 Val(2p)	1.057015188	-0.096145811 Hartree
97	C14 Ryd(3p)	0.001127054	0.603877218 Hartree
98	C14 Val(2p)	1.214728758	-0.033077133 Hartree
99	C14 Ryd(3p)	0.002610641	1.045102875 Hartree
100	C14 Val(2p)	1.138975143	0.005877502 Hartree
101	C14 Ryd(3p)	0.002365573	0.602476021 Hartree
102	C14 Ryd(3d)	0.000007995	1.708702009 Hartree
103	C14 Ryd(3d)	0.000717295	1.953222331 Hartree
104	C14 Ryd(3d)	0.001269232	2.308697937 Hartree
105	C14 Ryd(3d)	0.001103326	2.054067204 Hartree
106	C14 Ryd(3d)	0.000878801	2.395893186 Hartree
107	H15 Val(1s)	0.781095625	0.114575120 Hartree
108	H15 Ryd(2s)	0.000827895	0.696060624 Hartree
109	H16 Val(1s)	0.781095625	0.114575120 Hartree
110	H16 Ryd(2s)	0.000827895	0.696060624 Hartree
111	H17 Val(1s)	0.758863778	0.098799242 Hartree
112	H17 Ryd(2s)	0.001722847	0.687043790 Hartree
113	H18 Val(1s)	0.758863778	0.098799242 Hartree
114	H18 Ryd(2s)	0.001722847	0.687043790 Hartree

Natural Hybrid Orbitals

Display Range		- / 114
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994211	-10.183346942 Hartree
2	CR(1)C2 s(100.00%)	1.999994517	-10.172597842 Hartree
3	CR(1)C6 s(100.00%)	1.999996683	-10.186589968 Hartree
4	CR(1)C7 s(100.00%)	1.999994211	-10.183346942 Hartree
5	CR(1)C8 s(100.00%)	1.999994517	-10.172597842 Hartree
6	CR(1)C14 s(100.00%)	1.999996579	-10.162878336 Hartree
7	BD(1)C1(C2) 1s(27.96%)p2.58(72.00%)d0.00(0.04%)	1.010949633	-0.056792113 Hartree
8	BD(1)C2(C1) 2s(28.50%)p2.51(71.45%)d0.00(0.05%)	0.986161224	-0.048159653 Hartree
9	BD(1)C1(C6) 1s(28.26%)p2.54(71.68%)d0.00(0.05%)	1.004109141	-0.042818791 Hartree
10	BD(1)C6(C1) 6s(30.97%)p2.23(68.98%)d0.00(0.05%)	0.999872043	-0.036152027 Hartree
11	BD(1)C1(H17) 1s(21.91%)p3.56(78.01%)d0.00(0.09%)	1.228744370	-0.104856653 Hartree
12	BD(1)H17(C1) 17s(100.00%)	0.758856190	0.100646855 Hartree
13	BD(1)C1(H18) 1s(21.91%)p3.56(78.01%)d0.00(0.09%)	1.228744370	-0.104856653 Hartree
14	BD(1)H18(C1) 18s(100.00%)	0.758856190	0.100646855 Hartree
15	BD(1)C2(H3) 2s(23.87%)p3.19(76.05%)d0.00(0.09%)	1.231471252	-0.101376192 Hartree
16	BD(1)H3(C2) 3s(100.00%)	0.762654904	0.108051478 Hartree
17	BD(1)C2(H4) 2s(23.81%)p3.20(76.10%)d0.00(0.09%)	1.231000255	-0.103728897 Hartree
18	BD(1)H4(C2) 4s(100.00%)	0.767973702	0.106390446 Hartree
19	BD(1)C2(H5) 2s(23.81%)p3.20(76.10%)d0.00(0.09%)	1.231000255	-0.103728897 Hartree
20	BD(1)H5(C2) 5s(100.00%)	0.767973702	0.106390446 Hartree
21	BD(1)C6(C7) 6s(30.97%)p2.23(68.98%)d0.00(0.05%)	0.999872043	-0.036152027 Hartree
22	BD(1)C7(C6) 7s(28.26%)p2.54(71.68%)d0.00(0.05%)	1.004109141	-0.042818791 Hartree
23	BD(1)C6(C14) 6s(37.98%)p1.63(61.97%)d0.00(0.06%)	1.026914405	0.029809625 Hartree
24	BD(1)C14(C6) 14s(39.88%)p1.51(60.03%)d0.00(0.09%)	0.973656100	0.062530019 Hartree
25	BD(2)C6(C14) 6s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.967954122	-0.080573083 Hartree
26	BD(2)C14(C6) 14s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.058611674	-0.097909936 Hartree
27	BD(1)C7(C8) 7s(27.96%)p2.58(72.00%)d0.00(0.04%)	1.010949633	-0.056792113 Hartree
28	BD(1)C8(C7) 8s(28.50%)p2.51(71.45%)d0.00(0.05%)	0.986161224	-0.048159653 Hartree
29	BD(1)C7(H12) 7s(21.91%)p3.56(78.01%)d0.00(0.09%)	1.228744370	-0.104856653 Hartree
30	BD(1)H12(C7) 12s(100.00%)	0.758856190	0.100646855 Hartree
31	BD(1)C7(H13) 7s(21.91%)p3.56(78.01%)d0.00(0.09%)	1.228744370	-0.104856653 Hartree
32	BD(1)H13(C7) 13s(100.00%)	0.758856190	0.100646855 Hartree
33	BD(1)C8(H9) 8s(23.87%)p3.19(76.05%)d0.00(0.09%)	1.231471252	-0.101376192 Hartree
34	BD(1)H9(C8) 9s(100.00%)	0.762654904	0.108051478 Hartree
35	BD(1)C8(H10) 8s(23.81%)p3.20(76.10%)d0.00(0.09%)	1.231000255	-0.103728897 Hartree
36	BD(1)H10(C8) 10s(100.00%)	0.767973702	0.106390446 Hartree
37	BD(1)C8(H11) 8s(23.81%)p3.20(76.10%)d0.00(0.09%)	1.231000255	-0.103728897 Hartree
38	BD(1)H11(C8) 11s(100.00%)	0.767973702	0.106390446 Hartree
39	BD(1)C14(H15) 14s(30.02%)p2.33(69.88%)d0.00(0.09%)	1.212583527	-0.085954768 Hartree
40	BD(1)H15(C14) 15s(100.00%)	0.781093660	0.115479280 Hartree
41	BD(1)C14(H16) 14s(30.02%)p2.33(69.88%)d0.00(0.09%)	1.212583527	-0.085954768 Hartree
42	BD(1)H16(C14) 16s(100.00%)	0.781093660	0.115479280 Hartree
43	RY(1)C1 s(1.66%)p54.07(89.65%)d5.24(8.69%)	0.002516708	0.885165336 Hartree
44	RY(2)C1 s(0.00%)p1.00(80.92%)d0.24(19.08%)	0.001788888	1.153146766 Hartree
45	RY(3)C1 s(0.60%)p99.99(72.59%)d44.58(26.80%)	0.000796476	1.080693004 Hartree
46	RY(4)C1 s(0.00%)p1.00(0.92%)d99.99(99.08%)	0.000337726	1.908247613 Hartree
47	RY(5)C1 s(84.06%)p0.07(5.63%)d0.12(10.31%)	0.000208947	1.682038651 Hartree
48	RY(6)C1 s(17.70%)p0.92(16.35%)d3.73(65.95%)	0.000037355	2.130561014 Hartree
49	RY(7)C1 s(42.09%)p0.16(6.55%)d1.22(51.35%)	0.000027588	2.814342159 Hartree
50	RY(8)C1 s(23.62%)p0.05(1.19%)d3.18(75.19%)	0.000002680	2.401127118 Hartree
51	RY(9)C1 s(0.00%)p1.00(18.28%)d4.47(81.72%)	0.000001005	1.772287343 Hartree
52	RY(10)C1 s(30.24%)p0.27(8.21%)d2.04(61.55%)	0.000001544	2.606399308 Hartree
53	RY(1)C2 s(1.73%)p52.23(90.41%)d4.54(7.86%)	0.001956655	0.921561447 Hartree
54	RY(2)C2 s(0.00%)p1.00(80.16%)d0.25(19.84%)	0.001306740	0.973811940 Hartree
55	RY(3)C2 s(32.40%)p1.57(50.89%)d0.52(16.71%)	0.000233571	1.071748304 Hartree
56	RY(4)C2 s(39.49%)p1.10(43.59%)d0.43(16.92%)	0.000138558	1.410603445 Hartree
57	RY(5)C2 s(0.00%)p1.00(8.72%)d10.47(91.28%)	0.000015200	1.929240012 Hartree
58	RY(6)C2 s(4.18%)p0.74(3.10%)d22.16(92.72%)	0.000014959	2.059924375 Hartree
59	RY(7)C2 s(31.07%)p0.21(6.56%)d2.01(62.37%)	0.000006592	1.979446435 Hartree
60	RY(8)C2 s(0.00%)p1.00(11.24%)d7.90(88.76%)	0.000002227	1.735198256 Hartree
61	RY(9)C2 s(61.42%)p0.08(4.85%)d0.55(33.73%)	0.000001259	2.978765654 Hartree
62	RY(10)C2 s(29.72%)p0.03(0.79%)d2.34(69.49%)	0.000000118	2.671110907 Hartree
63	RY(1)H3 s(100.00%)	0.000756490	0.657982250 Hartree
64	RY(1)H4 s(100.00%)	0.001117642	0.685867107 Hartree
65	RY(1)H5 s(100.00%)	0.001117642	0.685867107 Hartree
66	RY(1)C6 s(9.16%)p9.78(89.51%)d0.15(1.33%)	0.004099619	0.895286358 Hartree
67	RY(2)C6 s(0.00%)p1.00(89.89%)d0.11(10.11%)	0.003786862	1.272513087 Hartree
68	RY(3)C6 s(0.00%)p1.00(83.23%)d0.20(16.77%)	0.003082784	0.914252986 Hartree
69	RY(4)C6 s(15.06%)p0.01(0.08%)d5.64(84.87%)	0.000379656	2.250298241 Hartree
70	RY(5)C6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000191320	1.922743960 Hartree
71	RY(6)C6 s(80.10%)p0.08(6.77%)d0.16(13.13%)	0.000161683	2.160212636 Hartree
72	RY(7)C6 s(0.00%)p1.00(10.16%)d8.85(89.84%)	0.000038492	2.216286331 Hartree
73	RY(8)C6 s(92.18%)p0.04(3.66%)d0.05(4.16%)	0.000014204	3.206776058 Hartree
74	RY(9)C6 s(0.00%)p1.00(16.85%)d4.94(83.15%)	0.000001689	1.796168651 Hartree
75	RY(10)C6 s(3.59%)p0.00(0.00%)d26.85(96.41%)	0.000000152	2.359192599 Hartree
76	RY(1)C7 s(1.66%)p54.07(89.65%)d5.24(8.69%)	0.002516708	0.885165336 Hartree
77	RY(2)C7 s(0.00%)p1.00(80.92%)d0.24(19.08%)	0.001788888	1.153146766 Hartree
78	RY(3)C7 s(0.60%)p99.99(72.59%)d44.58(26.80%)	0.000796476	1.080693004 Hartree
79	RY(4)C7 s(0.00%)p1.00(0.92%)d99.99(99.08%)	0.000337726	1.908247613 Hartree
80	RY(5)C7 s(84.06%)p0.07(5.63%)d0.12(10.31%)	0.000208947	1.682038650 Hartree
81	RY(6)C7 s(17.70%)p0.92(16.35%)d3.73(65.95%)	0.000037355	2.130561013 Hartree
82	RY(7)C7 s(42.09%)p0.16(6.55%)d1.22(51.35%)	0.000027588	2.814342161 Hartree
83	RY(8)C7 s(23.62%)p0.05(1.19%)d3.18(75.19%)	0.000002680	2.401127122 Hartree
84	RY(9)C7 s(0.00%)p1.00(18.28%)d4.47(81.72%)	0.000001005	1.772287343 Hartree
85	RY(10)C7 s(30.24%)p0.27(8.21%)d2.04(61.55%)	0.000001544	2.606399303 Hartree
86	RY(1)C8 s(1.73%)p52.23(90.41%)d4.54(7.86%)	0.001956655	0.921561447 Hartree
87	RY(2)C8 s(0.00%)p1.00(80.16%)d0.25(19.84%)	0.001306740	0.973811940 Hartree
88	RY(3)C8 s(32.40%)p1.57(50.89%)d0.52(16.71%)	0.000233571	1.071748304 Hartree
89	RY(4)C8 s(39.49%)p1.10(43.59%)d0.43(16.92%)	0.000138558	1.410603444 Hartree
90	RY(5)C8 s(0.00%)p1.00(8.72%)d10.47(91.28%)	0.000015200	1.929240012 Hartree
91	RY(6)C8 s(4.18%)p0.74(3.10%)d22.16(92.72%)	0.000014959	2.059924375 Hartree
92	RY(7)C8 s(31.07%)p0.21(6.56%)d2.01(62.37%)	0.000006592	1.979446432 Hartree
93	RY(8)C8 s(0.00%)p1.00(11.24%)d7.90(88.76%)	0.000002227	1.735198256 Hartree
94	RY(9)C8 s(61.42%)p0.08(4.85%)d0.55(33.73%)	0.000001259	2.978765654 Hartree
95	RY(10)C8 s(29.72%)p0.03(0.79%)d2.34(69.49%)	0.000000118	2.671110910 Hartree
96	RY(1)H9 s(100.00%)	0.000756490	0.657982250 Hartree
97	RY(1)H10 s(100.00%)	0.001117642	0.685867107 Hartree
98	RY(1)H11 s(100.00%)	0.001117642	0.685867107 Hartree
99	RY(1)H12 s(100.00%)	0.001730436	0.685196176 Hartree
100	RY(1)H13 s(100.00%)	0.001730436	0.685196176 Hartree
101	RY(1)C14 s(0.00%)p1.00(90.89%)d0.10(9.11%)	0.002698863	1.227501572 Hartree
102	RY(2)C14 s(19.45%)p4.13(80.36%)d0.01(0.19%)	0.000662744	0.692779922 Hartree
103	RY(3)C14 s(0.00%)p1.00(94.00%)d0.06(6.00%)	0.000247053	0.666345100 Hartree
104	RY(4)C14 s(48.21%)p0.08(4.00%)d0.99(47.79%)	0.000057777	2.230154229 Hartree
105	RY(5)C14 s(0.00%)p1.00(9.20%)d9.87(90.80%)	0.000011116	2.122150844 Hartree
106	RY(6)C14 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000007995	1.708702009 Hartree
107	RY(7)C14 s(54.32%)p0.25(13.64%)d0.59(32.03%)	0.000005766	1.485669929 Hartree
108	RY(8)C14 s(0.00%)p1.00(6.07%)d15.48(93.93%)	0.000000810	1.892518573 Hartree
109	RY(9)C14 s(64.16%)p0.03(1.89%)d0.53(33.95%)	0.000000343	3.537512355 Hartree
110	RY(10)C14 s(13.93%)p0.02(0.21%)d6.16(85.86%)	0.000000614	2.222322231 Hartree
111	RY(1)H15 s(100.00%)	0.000829860	0.695156464 Hartree
112	RY(1)H16 s(100.00%)	0.000829860	0.695156464 Hartree
113	RY(1)H17 s(100.00%)	0.001730436	0.685196176 Hartree
114	RY(1)H18 s(100.00%)	0.001730436	0.685196176 Hartree

Natural Bond Orbitals

Display Range		- / 114
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994211	-10.183346942 Hartree
2	CR(1)C2	2	1.999994517	-10.172597842 Hartree
3	CR(1)C6	3	1.999996683	-10.186589968 Hartree
4	CR(1)C7	4	1.999994211	-10.183346942 Hartree
5	CR(1)C8	5	1.999994517	-10.172597842 Hartree
6	CR(1)C14	6	1.999996579	-10.162878336 Hartree
7	BD(1)C1-C2	7, 8	1.991151354	-0.507200666 Hartree
8	BD(1)C1-C6	9, 10	1.978436217	-0.514929760 Hartree
9	BD(1)C1-H17	11, 12	1.971610039	-0.451619024 Hartree
10	BD(1)C1-H18	13, 14	1.971610039	-0.451619024 Hartree
11	BD(1)C2-H3	15, 16	1.989546388	-0.457225577 Hartree
12	BD(1)C2-H4	17, 18	1.990923183	-0.456919579 Hartree
13	BD(1)C2-H5	19, 20	1.990923183	-0.456919579 Hartree
14	BD(1)C6-C7	21, 22	1.978436217	-0.514929760 Hartree
15	BD(1)C6-C14	23, 24	1.986072119	-0.595899506 Hartree
16	BD(2)C6-C14	25, 26	1.964679813	-0.249601750 Hartree
17	BD(1)C7-C8	27, 28	1.991151354	-0.507200666 Hartree
18	BD(1)C7-H12	29, 30	1.971610039	-0.451619024 Hartree
19	BD(1)C7-H13	31, 32	1.971610039	-0.451619024 Hartree
20	BD(1)C8-H9	33, 34	1.989546388	-0.457225577 Hartree
21	BD(1)C8-H10	35, 36	1.990923183	-0.456919579 Hartree
22	BD(1)C8-H11	37, 38	1.990923183	-0.456919579 Hartree
23	BD(1)C14-H15	39, 40	1.984802184	-0.465712400 Hartree
24	BD(1)C14-H16	41, 42	1.984802184	-0.465712400 Hartree
25	BD*(1)C1-C2		0.005959503	0.402248900 Hartree
26	BD*(1)C1-C6		0.025544967	0.435958942 Hartree
27	BD*(1)C1-H17		0.015990521	0.447409226 Hartree
28	BD*(1)C1-H18		0.015990521	0.447409226 Hartree
29	BD*(1)C2-H3		0.004579768	0.463900863 Hartree
30	BD*(1)C2-H4		0.008050774	0.459581128 Hartree
31	BD*(1)C2-H5		0.008050774	0.459581128 Hartree
32	BD*(1)C6-C7		0.025544967	0.435958942 Hartree
33	BD*(1)C6-C14		0.014498386	0.688239151 Hartree
34	BD*(2)C6-C14		0.061885983	0.071118731 Hartree
35	BD*(1)C7-C8		0.005959503	0.402248900 Hartree
36	BD*(1)C7-H12		0.015990521	0.447409226 Hartree
37	BD*(1)C7-H13		0.015990521	0.447409226 Hartree
38	BD*(1)C8-H9		0.004579768	0.463900863 Hartree
39	BD*(1)C8-H10		0.008050774	0.459581128 Hartree
40	BD*(1)C8-H11		0.008050774	0.459581128 Hartree
41	BD*(1)C14-H15		0.008875003	0.495236913 Hartree
42	BD*(1)C14-H16		0.008875003	0.495236913 Hartree
43	RY(1)C1	43	0.002516708	0.885165336 Hartree
44	RY(2)C1	44	0.001788888	1.153146766 Hartree
45	RY(3)C1	45	0.000796476	1.080693004 Hartree
46	RY(4)C1	46	0.000337726	1.908247613 Hartree
47	RY(5)C1	47	0.000208947	1.682038651 Hartree
48	RY(6)C1	48	0.000037355	2.130561014 Hartree
49	RY(7)C1	49	0.000027588	2.814342159 Hartree
50	RY(8)C1	50	0.000002680	2.401127118 Hartree
51	RY(9)C1	51	0.000001005	1.772287343 Hartree
52	RY(10)C1	52	0.000001544	2.606399308 Hartree
53	RY(1)C2	53	0.001956655	0.921561447 Hartree
54	RY(2)C2	54	0.001306740	0.973811940 Hartree
55	RY(3)C2	55	0.000233571	1.071748304 Hartree
56	RY(4)C2	56	0.000138558	1.410603445 Hartree
57	RY(5)C2	57	0.000015200	1.929240012 Hartree
58	RY(6)C2	58	0.000014959	2.059924375 Hartree
59	RY(7)C2	59	0.000006592	1.979446435 Hartree
60	RY(8)C2	60	0.000002227	1.735198256 Hartree
61	RY(9)C2	61	0.000001259	2.978765654 Hartree
62	RY(10)C2	62	0.000000118	2.671110907 Hartree
63	RY(1)H3	63	0.000756490	0.657982250 Hartree
64	RY(1)H4	64	0.001117642	0.685867107 Hartree
65	RY(1)H5	65	0.001117642	0.685867107 Hartree
66	RY(1)C6	66	0.004099619	0.895286358 Hartree
67	RY(2)C6	67	0.003786862	1.272513087 Hartree
68	RY(3)C6	68	0.003082784	0.914252986 Hartree
69	RY(4)C6	69	0.000379656	2.250298241 Hartree
70	RY(5)C6	70	0.000191320	1.922743960 Hartree
71	RY(6)C6	71	0.000161683	2.160212636 Hartree
72	RY(7)C6	72	0.000038492	2.216286331 Hartree
73	RY(8)C6	73	0.000014204	3.206776058 Hartree
74	RY(9)C6	74	0.000001689	1.796168651 Hartree
75	RY(10)C6	75	0.000000152	2.359192599 Hartree
76	RY(1)C7	76	0.002516708	0.885165336 Hartree
77	RY(2)C7	77	0.001788888	1.153146766 Hartree
78	RY(3)C7	78	0.000796476	1.080693004 Hartree
79	RY(4)C7	79	0.000337726	1.908247613 Hartree
80	RY(5)C7	80	0.000208947	1.682038650 Hartree
81	RY(6)C7	81	0.000037355	2.130561013 Hartree
82	RY(7)C7	82	0.000027588	2.814342161 Hartree
83	RY(8)C7	83	0.000002680	2.401127122 Hartree
84	RY(9)C7	84	0.000001005	1.772287343 Hartree
85	RY(10)C7	85	0.000001544	2.606399303 Hartree
86	RY(1)C8	86	0.001956655	0.921561447 Hartree
87	RY(2)C8	87	0.001306740	0.973811940 Hartree
88	RY(3)C8	88	0.000233571	1.071748304 Hartree
89	RY(4)C8	89	0.000138558	1.410603444 Hartree
90	RY(5)C8	90	0.000015200	1.929240012 Hartree
91	RY(6)C8	91	0.000014959	2.059924375 Hartree
92	RY(7)C8	92	0.000006592	1.979446432 Hartree
93	RY(8)C8	93	0.000002227	1.735198256 Hartree
94	RY(9)C8	94	0.000001259	2.978765654 Hartree
95	RY(10)C8	95	0.000000118	2.671110910 Hartree
96	RY(1)H9	96	0.000756490	0.657982250 Hartree
97	RY(1)H10	97	0.001117642	0.685867107 Hartree
98	RY(1)H11	98	0.001117642	0.685867107 Hartree
99	RY(1)H12	99	0.001730436	0.685196176 Hartree
100	RY(1)H13	100	0.001730436	0.685196176 Hartree
101	RY(1)C14	101	0.002698863	1.227501572 Hartree
102	RY(2)C14	102	0.000662744	0.692779922 Hartree
103	RY(3)C14	103	0.000247053	0.666345100 Hartree
104	RY(4)C14	104	0.000057777	2.230154229 Hartree
105	RY(5)C14	105	0.000011116	2.122150844 Hartree
106	RY(6)C14	106	0.000007995	1.708702009 Hartree
107	RY(7)C14	107	0.000005766	1.485669929 Hartree
108	RY(8)C14	108	0.000000810	1.892518573 Hartree
109	RY(9)C14	109	0.000000343	3.537512355 Hartree
110	RY(10)C14	110	0.000000614	2.222322231 Hartree
111	RY(1)H15	111	0.000829860	0.695156464 Hartree
112	RY(1)H16	112	0.000829860	0.695156464 Hartree
113	RY(1)H17	113	0.001730436	0.685196176 Hartree
114	RY(1)H18	114	0.001730436	0.685196176 Hartree

Quote