WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C7H10
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-272.730910333 Hartree
Dipole Moment	0.6323 Debye
Server	default (2770056)
CPU time	42.7 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 125
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18432 Hartree
2	-	2	-10.18431 Hartree
3	-	2	-10.18120 Hartree
4	-	2	-10.18113 Hartree
5	-	2	-10.18113 Hartree
6	-	2	-10.17840 Hartree
7	-	2	-10.17808 Hartree
8	-	2	-0.82039 Hartree
9	-	2	-0.75731 Hartree
10	-	2	-0.75630 Hartree
11	-	2	-0.65604 Hartree
12	-	2	-0.63202 Hartree
13	-	2	-0.54697 Hartree
14	-	2	-0.49293 Hartree
15	-	2	-0.48873 Hartree
16	-	2	-0.45561 Hartree
17	-	2	-0.42338 Hartree
18	-	2	-0.41269 Hartree
19	-	2	-0.40888 Hartree
20	-	2	-0.37398 Hartree
21	-	2	-0.34553 Hartree
22	-	2	-0.34326 Hartree
23	-	2	-0.32127 Hartree
24	-	2	-0.31122 Hartree
25	-	2	-0.29269 Hartree
26	-	2	-0.20836 Hartree
27	-	0	-0.01888 Hartree
28	-	0	0.08131 Hartree
29	-	0	0.10529 Hartree
30	-	0	0.12376 Hartree
31	-	0	0.12997 Hartree
32	-	0	0.14527 Hartree
33	-	0	0.16211 Hartree
34	-	0	0.16295 Hartree
35	-	0	0.18089 Hartree
36	-	0	0.19682 Hartree
37	-	0	0.20986 Hartree
38	-	0	0.21002 Hartree
39	-	0	0.21954 Hartree
40	-	0	0.23457 Hartree
41	-	0	0.29070 Hartree
42	-	0	0.29170 Hartree
43	-	0	0.38279 Hartree
44	-	0	0.38524 Hartree
45	-	0	0.47929 Hartree
46	-	0	0.48368 Hartree
47	-	0	0.52102 Hartree
48	-	0	0.53059 Hartree
49	-	0	0.57867 Hartree
50	-	0	0.58177 Hartree
51	-	0	0.59528 Hartree
52	-	0	0.60931 Hartree
53	-	0	0.61128 Hartree
54	-	0	0.63271 Hartree
55	-	0	0.65373 Hartree
56	-	0	0.66009 Hartree
57	-	0	0.68252 Hartree
58	-	0	0.70153 Hartree
59	-	0	0.72533 Hartree
60	-	0	0.75032 Hartree
61	-	0	0.79823 Hartree
62	-	0	0.84388 Hartree
63	-	0	0.85962 Hartree
64	-	0	0.86064 Hartree
65	-	0	0.86962 Hartree
66	-	0	0.87983 Hartree
67	-	0	0.89542 Hartree
68	-	0	0.89673 Hartree
69	-	0	0.91325 Hartree
70	-	0	0.92898 Hartree
71	-	0	0.94643 Hartree
72	-	0	0.97229 Hartree
73	-	0	0.98075 Hartree
74	-	0	1.00710 Hartree
75	-	0	1.08192 Hartree
76	-	0	1.08264 Hartree
77	-	0	1.09176 Hartree
78	-	0	1.19576 Hartree
79	-	0	1.20012 Hartree
80	-	0	1.30632 Hartree
81	-	0	1.37637 Hartree
82	-	0	1.45603 Hartree
83	-	0	1.49727 Hartree
84	-	0	1.51291 Hartree
85	-	0	1.51589 Hartree
86	-	0	1.59725 Hartree
87	-	0	1.62268 Hartree
88	-	0	1.66463 Hartree
89	-	0	1.72462 Hartree
90	-	0	1.77312 Hartree
91	-	0	1.80286 Hartree
92	-	0	1.85223 Hartree
93	-	0	1.88966 Hartree
94	-	0	1.92314 Hartree
95	-	0	1.93131 Hartree
96	-	0	1.97811 Hartree
97	-	0	1.99983 Hartree
98	-	0	2.01487 Hartree
99	-	0	2.07613 Hartree
100	-	0	2.16011 Hartree
101	-	0	2.16068 Hartree
102	-	0	2.18857 Hartree
103	-	0	2.19810 Hartree
104	-	0	2.30137 Hartree
105	-	0	2.33537 Hartree
106	-	0	2.35259 Hartree
107	-	0	2.36194 Hartree
108	-	0	2.37978 Hartree
109	-	0	2.47111 Hartree
110	-	0	2.53706 Hartree
111	-	0	2.59873 Hartree
112	-	0	2.60477 Hartree
113	-	0	2.62840 Hartree
114	-	0	2.70527 Hartree
115	-	0	2.75842 Hartree
116	-	0	2.84402 Hartree
117	-	0	2.94852 Hartree
118	-	0	3.21457 Hartree
119	-	0	4.06973 Hartree
120	-	0	4.16753 Hartree
121	-	0	4.16942 Hartree
122	-	0	4.30060 Hartree
123	-	0	4.38230 Hartree
124	-	0	4.53045 Hartree
125	-	0	4.66171 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.49493
2	C	-0.19034
3	C	-0.26893
4	C	-0.26893
5	C	-0.19034
6	C	-0.49493
7	C	-0.45360
8	H	0.23751
9	H	0.23763
10	H	0.24505
11	H	0.24396
12	H	0.22419
13	H	0.23022
14	H	0.23022
15	H	0.22419
16	H	0.24396
17	H	0.24505

Natural Atomic Orbitals

Display Range		- / 125
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999286848	-10.047423676 Hartree
2	C1 Val(2S)	1.035463840	-0.227927005 Hartree
3	C1 Ryd(3S)	0.000730567	1.408216535 Hartree
4	C1 Ryd(4S)	0.000022280	4.317822919 Hartree
5	C1 Val(2p)	1.209963293	-0.077097321 Hartree
6	C1 Ryd(3p)	0.001789720	0.772954178 Hartree
7	C1 Val(2p)	1.101979108	-0.066281369 Hartree
8	C1 Ryd(3p)	0.001596924	0.628883687 Hartree
9	C1 Val(2p)	1.136767040	-0.072174571 Hartree
10	C1 Ryd(3p)	0.003703320	0.756847530 Hartree
11	C1 Ryd(3d)	0.000745588	2.010177201 Hartree
12	C1 Ryd(3d)	0.000588638	2.126820205 Hartree
13	C1 Ryd(3d)	0.000672745	2.097606474 Hartree
14	C1 Ryd(3d)	0.000840691	2.208308013 Hartree
15	C1 Ryd(3d)	0.000775053	2.162661300 Hartree
16	C2 Cor(1S)	1.999078629	-10.036814114 Hartree
17	C2 Val(2S)	0.964911679	-0.165538766 Hartree
18	C2 Ryd(3S)	0.001028284	1.079390159 Hartree
19	C2 Ryd(4S)	0.000049225	4.135693552 Hartree
20	C2 Val(2p)	0.985934432	-0.089380255 Hartree
21	C2 Ryd(3p)	0.002298361	0.643658793 Hartree
22	C2 Val(2p)	1.045809629	-0.014498406 Hartree
23	C2 Ryd(3p)	0.003649842	0.777545910 Hartree
24	C2 Val(2p)	1.180312105	-0.036149698 Hartree
25	C2 Ryd(3p)	0.004361837	0.973900243 Hartree
26	C2 Ryd(3d)	0.000633626	1.982474501 Hartree
27	C2 Ryd(3d)	0.000255391	1.834162578 Hartree
28	C2 Ryd(3d)	0.000683591	2.367551874 Hartree
29	C2 Ryd(3d)	0.000435125	2.344082014 Hartree
30	C2 Ryd(3d)	0.000893527	2.261255342 Hartree
31	C3 Cor(1S)	1.999045163	-10.031704894 Hartree
32	C3 Val(2S)	0.961020600	-0.155630874 Hartree
33	C3 Ryd(3S)	0.000900182	1.178128384 Hartree
34	C3 Ryd(4S)	0.000032454	4.026734088 Hartree
35	C3 Val(2p)	1.028899872	-0.087907158 Hartree
36	C3 Ryd(3p)	0.000677840	0.646995976 Hartree
37	C3 Val(2p)	1.187311485	-0.040931926 Hartree
38	C3 Ryd(3p)	0.005676070	1.043240708 Hartree
39	C3 Val(2p)	1.078424291	-0.017561484 Hartree
40	C3 Ryd(3p)	0.004105121	0.824262772 Hartree
41	C3 Ryd(3d)	0.000323512	1.843199085 Hartree
42	C3 Ryd(3d)	0.000551094	1.931304697 Hartree
43	C3 Ryd(3d)	0.000713513	2.427288254 Hartree
44	C3 Ryd(3d)	0.000609608	2.212376734 Hartree
45	C3 Ryd(3d)	0.000635943	2.424895126 Hartree
46	C4 Cor(1S)	1.999045163	-10.031704894 Hartree
47	C4 Val(2S)	0.961020600	-0.155630874 Hartree
48	C4 Ryd(3S)	0.000900182	1.178128384 Hartree
49	C4 Ryd(4S)	0.000032454	4.026734088 Hartree
50	C4 Val(2p)	1.028899872	-0.087907158 Hartree
51	C4 Ryd(3p)	0.000677840	0.646995976 Hartree
52	C4 Val(2p)	1.187311485	-0.040931926 Hartree
53	C4 Ryd(3p)	0.005676070	1.043240708 Hartree
54	C4 Val(2p)	1.078424291	-0.017561484 Hartree
55	C4 Ryd(3p)	0.004105121	0.824262772 Hartree
56	C4 Ryd(3d)	0.000323512	1.843199085 Hartree
57	C4 Ryd(3d)	0.000551094	1.931304697 Hartree
58	C4 Ryd(3d)	0.000713513	2.427288254 Hartree
59	C4 Ryd(3d)	0.000609608	2.212376734 Hartree
60	C4 Ryd(3d)	0.000635943	2.424895126 Hartree
61	C5 Cor(1S)	1.999078629	-10.036814114 Hartree
62	C5 Val(2S)	0.964911679	-0.165538766 Hartree
63	C5 Ryd(3S)	0.001028284	1.079390159 Hartree
64	C5 Ryd(4S)	0.000049225	4.135693552 Hartree
65	C5 Val(2p)	0.985934432	-0.089380255 Hartree
66	C5 Ryd(3p)	0.002298361	0.643658793 Hartree
67	C5 Val(2p)	1.045809629	-0.014498406 Hartree
68	C5 Ryd(3p)	0.003649842	0.777545910 Hartree
69	C5 Val(2p)	1.180312105	-0.036149698 Hartree
70	C5 Ryd(3p)	0.004361837	0.973900243 Hartree
71	C5 Ryd(3d)	0.000633626	1.982474501 Hartree
72	C5 Ryd(3d)	0.000255391	1.834162578 Hartree
73	C5 Ryd(3d)	0.000683591	2.367551874 Hartree
74	C5 Ryd(3d)	0.000435125	2.344082014 Hartree
75	C5 Ryd(3d)	0.000893527	2.261255342 Hartree
76	C6 Cor(1S)	1.999286848	-10.047423676 Hartree
77	C6 Val(2S)	1.035463840	-0.227927005 Hartree
78	C6 Ryd(3S)	0.000730567	1.408216535 Hartree
79	C6 Ryd(4S)	0.000022280	4.317822919 Hartree
80	C6 Val(2p)	1.209963293	-0.077097321 Hartree
81	C6 Ryd(3p)	0.001789720	0.772954178 Hartree
82	C6 Val(2p)	1.101979108	-0.066281369 Hartree
83	C6 Ryd(3p)	0.001596924	0.628883687 Hartree
84	C6 Val(2p)	1.136767040	-0.072174571 Hartree
85	C6 Ryd(3p)	0.003703320	0.756847530 Hartree
86	C6 Ryd(3d)	0.000745588	2.010177201 Hartree
87	C6 Ryd(3d)	0.000588638	2.126820205 Hartree
88	C6 Ryd(3d)	0.000672745	2.097606474 Hartree
89	C6 Ryd(3d)	0.000840691	2.208308013 Hartree
90	C6 Ryd(3d)	0.000775053	2.162661300 Hartree
91	C7 Cor(1S)	1.999330583	-10.046277267 Hartree
92	C7 Val(2S)	1.031686923	-0.226953818 Hartree
93	C7 Ryd(3S)	0.000671257	1.375933708 Hartree
94	C7 Ryd(4S)	0.000021287	4.292308371 Hartree
95	C7 Val(2p)	1.171430539	-0.070725600 Hartree
96	C7 Ryd(3p)	0.001509211	0.693011526 Hartree
97	C7 Val(2p)	1.216784957	-0.076161000 Hartree
98	C7 Ryd(3p)	0.003954677	0.853236158 Hartree
99	C7 Val(2p)	1.023268235	-0.056627166 Hartree
100	C7 Ryd(3p)	0.001447123	0.630677078 Hartree
101	C7 Ryd(3d)	0.000424945	1.992399273 Hartree
102	C7 Ryd(3d)	0.000586937	2.170751172 Hartree
103	C7 Ryd(3d)	0.000365690	1.983741986 Hartree
104	C7 Ryd(3d)	0.001150940	2.173350608 Hartree
105	C7 Ryd(3d)	0.000971594	2.214450002 Hartree
106	H8 Val(1S)	0.761151505	0.093854859 Hartree
107	H8 Ryd(2S)	0.001340961	0.659534153 Hartree
108	H9 Val(1S)	0.760669073	0.100037735 Hartree
109	H9 Ryd(2S)	0.001704046	0.665361236 Hartree
110	H10 Val(1S)	0.753647629	0.090683914 Hartree
111	H10 Ryd(2S)	0.001298545	0.661169846 Hartree
112	H11 Val(1S)	0.754466592	0.086226549 Hartree
113	H11 Ryd(2S)	0.001572251	0.671837818 Hartree
114	H12 Val(1S)	0.774710777	0.097185132 Hartree
115	H12 Ryd(2S)	0.001097061	0.607843542 Hartree
116	H13 Val(1S)	0.768575944	0.099752449 Hartree
117	H13 Ryd(2S)	0.001208270	0.606055083 Hartree
118	H14 Val(1S)	0.768575944	0.099752449 Hartree
119	H14 Ryd(2S)	0.001208270	0.606055083 Hartree
120	H15 Val(1S)	0.774710777	0.097185132 Hartree
121	H15 Ryd(2S)	0.001097061	0.607843542 Hartree
122	H16 Val(1S)	0.754466592	0.086226549 Hartree
123	H16 Ryd(2S)	0.001572251	0.671837818 Hartree
124	H17 Val(1S)	0.753647629	0.090683914 Hartree
125	H17 Ryd(2S)	0.001298545	0.661169846 Hartree

Natural Hybrid Orbitals

Display Range		- / 125
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.68%)p2.61(72.27%)d0.00(0.05%)	1.017416089	-0.087285008 Hartree
2	BD(1)C2(C1) 2s(33.25%)p2.01(66.71%)d0.00(0.04%)	0.986315678	-0.075272481 Hartree
3	BD(1)C1(C7) 1s(27.71%)p2.61(72.26%)d0.00(0.04%)	1.008787449	-0.095459547 Hartree
4	BD(1)C7(C1) 7s(27.08%)p2.69(72.88%)d0.00(0.04%)	0.992386312	-0.090609410 Hartree
5	BD(1)C1(H16) 1s(22.29%)p3.48(77.64%)d0.00(0.06%)	1.230390873	-0.124029384 Hartree
6	BD(1)H16(C1) 16s(100.00%)	0.754459609	0.087991546 Hartree
7	BD(1)C1(H17) 1s(22.33%)p3.47(77.60%)d0.00(0.07%)	1.231516877	-0.119777366 Hartree
8	BD(1)H17(C1) 17s(100.00%)	0.753646209	0.091483073 Hartree
9	BD(1)C2(C3) 2s(38.74%)p1.58(61.22%)d0.00(0.04%)	0.992967715	-0.011885438 Hartree
10	BD(1)C3(C2) 3s(38.79%)p1.58(61.17%)d0.00(0.04%)	1.007908230	-0.023369781 Hartree
11	BD(2)C2(C3) 2s(0.01%)p99.99(99.93%)d5.87(0.06%)	0.986662707	-0.090449584 Hartree
12	BD(2)C3(C2) 3s(0.01%)p1.00(99.95%)d0.00(0.05%)	1.029535967	-0.088901160 Hartree
13	BD(1)C2(H15) 2s(27.98%)p2.57(71.96%)d0.00(0.06%)	1.215489742	-0.110539864 Hartree
14	BD(1)H15(C2) 15s(100.00%)	0.774708804	0.098067983 Hartree
15	BD(1)C3(C4) 3s(33.91%)p1.95(66.05%)d0.00(0.04%)	1.002201125	-0.062043034 Hartree
16	BD(1)C4(C3) 4s(33.91%)p1.95(66.05%)d0.00(0.04%)	1.002201125	-0.062043034 Hartree
17	BD(1)C3(H14) 3s(27.29%)p2.66(72.65%)d0.00(0.06%)	1.220210406	-0.109889473 Hartree
18	BD(1)H14(C3) 14s(100.00%)	0.768574593	0.100476370 Hartree
19	BD(1)C4(C5) 4s(38.79%)p1.58(61.17%)d0.00(0.04%)	1.007908230	-0.023369781 Hartree
20	BD(1)C5(C4) 5s(38.74%)p1.58(61.22%)d0.00(0.04%)	0.992967715	-0.011885438 Hartree
21	BD(2)C4(C5) 4s(0.01%)p1.00(99.95%)d0.00(0.05%)	1.029535967	-0.088901160 Hartree
22	BD(2)C5(C4) 5s(0.01%)p99.99(99.93%)d5.87(0.06%)	0.986662707	-0.090449584 Hartree
23	BD(1)C4(H13) 4s(27.29%)p2.66(72.65%)d0.00(0.06%)	1.220210406	-0.109889473 Hartree
24	BD(1)H13(C4) 13s(100.00%)	0.768574593	0.100476370 Hartree
25	BD(1)C5(C6) 5s(33.25%)p2.01(66.71%)d0.00(0.04%)	0.986315678	-0.075272481 Hartree
26	BD(1)C6(C5) 6s(27.68%)p2.61(72.27%)d0.00(0.05%)	1.017416089	-0.087285008 Hartree
27	BD(1)C5(H12) 5s(27.98%)p2.57(71.96%)d0.00(0.06%)	1.215489742	-0.110539864 Hartree
28	BD(1)H12(C5) 12s(100.00%)	0.774708804	0.098067983 Hartree
29	BD(1)C6(C7) 6s(27.71%)p2.61(72.26%)d0.00(0.04%)	1.008787449	-0.095459547 Hartree
30	BD(1)C7(C6) 7s(27.08%)p2.69(72.88%)d0.00(0.04%)	0.992386312	-0.090609410 Hartree
31	BD(1)C6(H10) 6s(22.33%)p3.47(77.60%)d0.00(0.07%)	1.231516877	-0.119777366 Hartree
32	BD(1)H10(C6) 10s(100.00%)	0.753646209	0.091483073 Hartree
33	BD(1)C6(H11) 6s(22.29%)p3.48(77.64%)d0.00(0.06%)	1.230390873	-0.124029384 Hartree
34	BD(1)H11(C6) 11s(100.00%)	0.754459609	0.087991546 Hartree
35	BD(1)C7(H8) 7s(22.81%)p3.38(77.12%)d0.00(0.07%)	1.227752790	-0.115072040 Hartree
36	BD(1)H8(C7) 8s(100.00%)	0.761150014	0.094671433 Hartree
37	BD(1)C7(H9) 7s(23.01%)p3.34(76.92%)d0.00(0.07%)	1.234721822	-0.117568797 Hartree
38	BD(1)H9(C7) 9s(100.00%)	0.760663043	0.101678761 Hartree
39	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999286436	-10.047335629 Hartree
40	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999082540	-10.037197312 Hartree
41	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999048181	-10.032173767 Hartree
42	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999048181	-10.032173767 Hartree
43	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999082540	-10.037197312 Hartree
44	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999286436	-10.047335629 Hartree
45	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999329681	-10.046064792 Hartree
46	RY*(1)C1 s(0.82%)p99.99(93.60%)d6.83(5.59%)	0.004018031	0.965345045 Hartree
47	RY*(2)C1 s(1.32%)p54.20(71.69%)d20.40(26.99%)	0.001457328	1.096559230 Hartree
48	RY*(3)C1 s(6.55%)p13.34(87.36%)d0.93(6.09%)	0.001163761	0.807753947 Hartree
49	RY*(4)C1 s(21.02%)p0.33(7.02%)d3.42(71.96%)	0.000431607	1.702711437 Hartree
50	RY*(5)C1 s(48.96%)p0.06(2.89%)d0.98(48.15%)	0.000284315	1.763738549 Hartree
51	RY*(6)C1 s(8.61%)p0.94(8.09%)d9.68(83.30%)	0.000110916	2.072231419 Hartree
52	RY*(7)C1 s(31.69%)p0.43(13.65%)d1.72(54.66%)	0.000038839	2.575354016 Hartree
53	RY*(8)C1 s(21.12%)p0.49(10.42%)d3.24(68.46%)	0.000009749	2.089876274 Hartree
54	RY*(9)C1 s(7.43%)p0.23(1.68%)d12.23(90.88%)	0.000011993	2.166617009 Hartree
55	RY*(10)C1 s(52.47%)p0.07(3.82%)d0.83(43.71%)	0.000001392	3.233094107 Hartree
56	RY*(1)C2 s(0.03%)p99.99(93.03%)d99.99(6.93%)	0.004600290	1.190096989 Hartree
57	RY*(2)C2 s(8.97%)p9.57(85.88%)d0.57(5.14%)	0.002474200	0.761305500 Hartree
58	RY*(3)C2 s(1.17%)p75.68(88.53%)d8.80(10.30%)	0.002026417	0.798714324 Hartree
59	RY*(4)C2 s(75.31%)p0.11(8.28%)d0.22(16.41%)	0.000387582	1.224810064 Hartree
60	RY*(5)C2 s(11.71%)p0.27(3.18%)d7.27(85.11%)	0.000186058	2.183555790 Hartree
61	RY*(6)C2 s(1.16%)p7.75(9.01%)d77.30(89.83%)	0.000095022	1.878080767 Hartree
62	RY*(7)C2 s(96.31%)p0.01(0.95%)d0.03(2.75%)	0.000019357	4.126795301 Hartree
63	RY*(8)C2 s(1.98%)p1.25(2.48%)d48.19(95.54%)	0.000016519	2.366410594 Hartree
64	RY*(9)C2 s(0.22%)p17.40(3.81%)d99.99(95.97%)	0.000001131	1.819491800 Hartree
65	RY*(10)C2 s(3.15%)p1.60(5.03%)d29.12(91.81%)	0.000010326	2.033417277 Hartree
66	RY*(1)C3 s(0.06%)p99.99(95.39%)d70.11(4.54%)	0.005714607	1.204837294 Hartree
67	RY*(2)C3 s(1.75%)p55.07(96.46%)d1.02(1.79%)	0.002860145	0.787532127 Hartree
68	RY*(3)C3 s(0.60%)p67.93(41.02%)d96.68(58.38%)	0.000844812	1.411121598 Hartree
69	RY*(4)C3 s(88.83%)p0.02(1.84%)d0.11(9.33%)	0.000288286	1.212820966 Hartree
70	RY*(5)C3 s(8.14%)p0.35(2.87%)d10.94(88.99%)	0.000161223	2.178654264 Hartree
71	RY*(6)C3 s(1.16%)p45.57(53.00%)d39.41(45.84%)	0.000078481	1.274272863 Hartree
72	RY*(7)C3 s(36.63%)p0.04(1.31%)d1.69(62.06%)	0.000055615	3.271839930 Hartree
73	RY*(8)C3 s(57.91%)p0.03(1.78%)d0.70(40.31%)	0.000011155	3.239981332 Hartree
74	RY*(9)C3 s(3.95%)p0.41(1.61%)d23.93(94.44%)	0.000008182	2.184518698 Hartree
75	RY*(10)C3 s(0.97%)p5.07(4.90%)d97.53(94.14%)	0.000000333	1.775487631 Hartree
76	RY*(1)C4 s(0.06%)p99.99(95.39%)d70.11(4.54%)	0.005714607	1.204837294 Hartree
77	RY*(2)C4 s(1.75%)p55.07(96.46%)d1.02(1.79%)	0.002860145	0.787532127 Hartree
78	RY*(3)C4 s(0.60%)p67.93(41.02%)d96.68(58.38%)	0.000844812	1.411121598 Hartree
79	RY*(4)C4 s(88.83%)p0.02(1.84%)d0.11(9.33%)	0.000288286	1.212820966 Hartree
80	RY*(5)C4 s(8.14%)p0.35(2.87%)d10.94(88.99%)	0.000161223	2.178654264 Hartree
81	RY*(6)C4 s(1.16%)p45.57(53.00%)d39.41(45.84%)	0.000078481	1.274272863 Hartree
82	RY*(7)C4 s(36.63%)p0.04(1.31%)d1.69(62.06%)	0.000055615	3.271839930 Hartree
83	RY*(8)C4 s(57.91%)p0.03(1.78%)d0.70(40.31%)	0.000011155	3.239981331 Hartree
84	RY*(9)C4 s(3.95%)p0.41(1.61%)d23.93(94.44%)	0.000008182	2.184518698 Hartree
85	RY*(10)C4 s(0.97%)p5.07(4.90%)d97.53(94.14%)	0.000000333	1.775487631 Hartree
86	RY*(1)C5 s(0.03%)p99.99(93.03%)d99.99(6.93%)	0.004600290	1.190096989 Hartree
87	RY*(2)C5 s(8.97%)p9.57(85.88%)d0.57(5.14%)	0.002474200	0.761305500 Hartree
88	RY*(3)C5 s(1.17%)p75.68(88.53%)d8.80(10.30%)	0.002026417	0.798714324 Hartree
89	RY*(4)C5 s(75.31%)p0.11(8.28%)d0.22(16.41%)	0.000387582	1.224810064 Hartree
90	RY*(5)C5 s(11.71%)p0.27(3.18%)d7.27(85.11%)	0.000186058	2.183555790 Hartree
91	RY*(6)C5 s(1.16%)p7.75(9.01%)d77.30(89.83%)	0.000095022	1.878080767 Hartree
92	RY*(7)C5 s(96.31%)p0.01(0.95%)d0.03(2.75%)	0.000019357	4.126795302 Hartree
93	RY*(8)C5 s(1.98%)p1.25(2.48%)d48.19(95.54%)	0.000016519	2.366410594 Hartree
94	RY*(9)C5 s(0.22%)p17.40(3.81%)d99.99(95.97%)	0.000001131	1.819491800 Hartree
95	RY*(10)C5 s(3.15%)p1.60(5.03%)d29.12(91.81%)	0.000010326	2.033417277 Hartree
96	RY*(1)C6 s(0.82%)p99.99(93.60%)d6.83(5.59%)	0.004018031	0.965345045 Hartree
97	RY*(2)C6 s(1.32%)p54.20(71.69%)d20.40(26.99%)	0.001457328	1.096559230 Hartree
98	RY*(3)C6 s(6.55%)p13.34(87.36%)d0.93(6.09%)	0.001163761	0.807753947 Hartree
99	RY*(4)C6 s(21.02%)p0.33(7.02%)d3.42(71.96%)	0.000431607	1.702711437 Hartree
100	RY*(5)C6 s(48.96%)p0.06(2.89%)d0.98(48.15%)	0.000284315	1.763738549 Hartree
101	RY*(6)C6 s(8.61%)p0.94(8.09%)d9.68(83.30%)	0.000110916	2.072231419 Hartree
102	RY*(7)C6 s(31.69%)p0.43(13.65%)d1.72(54.66%)	0.000038839	2.575354018 Hartree
103	RY*(8)C6 s(21.12%)p0.49(10.42%)d3.24(68.46%)	0.000009749	2.089876275 Hartree
104	RY*(9)C6 s(7.43%)p0.23(1.68%)d12.23(90.88%)	0.000011993	2.166617009 Hartree
105	RY*(10)C6 s(52.47%)p0.07(3.82%)d0.83(43.71%)	0.000001392	3.233094105 Hartree
106	RY*(1)C7 s(1.58%)p58.41(92.11%)d4.00(6.31%)	0.003859263	1.060584136 Hartree
107	RY*(2)C7 s(5.16%)p13.20(68.14%)d5.17(26.70%)	0.001326965	1.081541438 Hartree
108	RY*(3)C7 s(0.00%)p1.00(93.21%)d0.07(6.79%)	0.001038616	0.740181171 Hartree
109	RY*(4)C7 s(74.30%)p0.19(14.04%)d0.16(11.66%)	0.000350623	1.401063292 Hartree
110	RY*(5)C7 s(0.00%)p1.00(0.34%)d99.99(99.66%)	0.000239723	1.932357945 Hartree
111	RY*(6)C7 s(0.00%)p1.00(6.50%)d14.38(93.50%)	0.000127340	2.104405462 Hartree
112	RY*(7)C7 s(24.37%)p0.61(14.98%)d2.49(60.65%)	0.000056224	2.341093790 Hartree
113	RY*(8)C7 s(3.72%)p0.58(2.17%)d25.29(94.11%)	0.000013001	1.926271328 Hartree
114	RY*(9)C7 s(8.13%)p0.67(5.45%)d10.64(86.42%)	0.000011346	2.133816346 Hartree
115	RY*(10)C7 s(82.76%)p0.04(3.26%)d0.17(13.98%)	0.000004883	3.641724575 Hartree
116	RY*(1)H8 s(100.00%)	0.001342452	0.658717579 Hartree
117	RY*(1)H9 s(100.00%)	0.001710076	0.663720210 Hartree
118	RY*(1)H10 s(100.00%)	0.001299965	0.660370687 Hartree
119	RY*(1)H11 s(100.00%)	0.001579234	0.670072820 Hartree
120	RY*(1)H12 s(100.00%)	0.001099034	0.606960691 Hartree
121	RY*(1)H13 s(100.00%)	0.001209621	0.605331162 Hartree
122	RY*(1)H14 s(100.00%)	0.001209621	0.605331162 Hartree
123	RY*(1)H15 s(100.00%)	0.001099034	0.606960691 Hartree
124	RY*(1)H16 s(100.00%)	0.001579234	0.670072820 Hartree
125	RY*(1)H17 s(100.00%)	0.001299965	0.660370687 Hartree

Natural Bond Orbitals

Display Range		- / 125
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	2958, 2959	1.983762453	-0.608134651 Hartree
2	BD(1)C1-C7	2960, 2961	1.983721251	-0.581713764 Hartree
3	BD(1)C1-H16	2962, 2963	1.967397530	-0.480761357 Hartree
4	BD(1)C1-H17	2964, 2965	1.974963852	-0.480115699 Hartree
5	BD(1)C2-C3	2966, 2967	1.985044311	-0.715656221 Hartree
6	BD(2)C2-C3	2968, 2969	1.917229829	-0.248822178 Hartree
7	BD(1)C2-H15	2970, 2971	1.978330672	-0.495668107 Hartree
8	BD(1)C3-C4	2972, 2973	1.980426348	-0.637541303 Hartree
9	BD(1)C3-H14	2974, 2975	1.977371797	-0.490802452 Hartree
10	BD(1)C4-C5	2976, 2977	1.985044311	-0.715656221 Hartree
11	BD(2)C4-C5	2978, 2979	1.917229829	-0.248822178 Hartree
12	BD(1)C4-H13	2980, 2981	1.977371797	-0.490802452 Hartree
13	BD(1)C5-C6	2982, 2983	1.983762452	-0.608134650 Hartree
14	BD(1)C5-H12	2984, 2985	1.978330673	-0.495668107 Hartree
15	BD(1)C6-C7	2986, 2987	1.983721251	-0.581713764 Hartree
16	BD(1)C6-H10	2988, 2989	1.974963852	-0.480115699 Hartree
17	BD(1)C6-H11	2990, 2991	1.967397530	-0.480761357 Hartree
18	BD(1)C7-H8	2992, 2993	1.979357170	-0.478827734 Hartree
19	BD(1)C7-H9	2994, 2995	1.981604717	-0.477934906 Hartree
20	CR(1)C1	2996	1.999286436	-10.047335629 Hartree
21	CR(1)C2	2997	1.999082540	-10.037197312 Hartree
22	CR(1)C3	2998	1.999048181	-10.032173767 Hartree
23	CR(1)C4	2999	1.999048181	-10.032173767 Hartree
24	CR(1)C5	3000	1.999082540	-10.037197312 Hartree
25	CR(1)C6	3001	1.999286436	-10.047335629 Hartree
26	CR(1)C7	3002	1.999329681	-10.046064792 Hartree
27	RY*(1)C1	3003	0.004018031	0.965345045 Hartree
28	RY*(2)C1	3004	0.001457328	1.096559230 Hartree
29	RY*(3)C1	3005	0.001163761	0.807753947 Hartree
30	RY*(4)C1	3006	0.000431607	1.702711437 Hartree
31	RY*(5)C1	3007	0.000284315	1.763738549 Hartree
32	RY*(6)C1	3008	0.000110916	2.072231419 Hartree
33	RY*(7)C1	3009	0.000038839	2.575354016 Hartree
34	RY*(8)C1	3010	0.000009749	2.089876274 Hartree
35	RY*(9)C1	3011	0.000011993	2.166617009 Hartree
36	RY*(10)C1	3012	0.000001392	3.233094107 Hartree
37	RY*(1)C2	3013	0.004600290	1.190096989 Hartree
38	RY*(2)C2	3014	0.002474200	0.761305500 Hartree
39	RY*(3)C2	3015	0.002026417	0.798714324 Hartree
40	RY*(4)C2	3016	0.000387582	1.224810064 Hartree
41	RY*(5)C2	3017	0.000186058	2.183555790 Hartree
42	RY*(6)C2	3018	0.000095022	1.878080767 Hartree
43	RY*(7)C2	3019	0.000019357	4.126795301 Hartree
44	RY*(8)C2	3020	0.000016519	2.366410594 Hartree
45	RY*(9)C2	3021	0.000001131	1.819491800 Hartree
46	RY*(10)C2	3022	0.000010326	2.033417277 Hartree
47	RY*(1)C3	3023	0.005714607	1.204837294 Hartree
48	RY*(2)C3	3024	0.002860145	0.787532127 Hartree
49	RY*(3)C3	3025	0.000844812	1.411121598 Hartree
50	RY*(4)C3	3026	0.000288286	1.212820966 Hartree
51	RY*(5)C3	3027	0.000161223	2.178654264 Hartree
52	RY*(6)C3	3028	0.000078481	1.274272863 Hartree
53	RY*(7)C3	3029	0.000055615	3.271839930 Hartree
54	RY*(8)C3	3030	0.000011155	3.239981332 Hartree
55	RY*(9)C3	3031	0.000008182	2.184518698 Hartree
56	RY*(10)C3	3032	0.000000333	1.775487631 Hartree
57	RY*(1)C4	3033	0.005714607	1.204837294 Hartree
58	RY*(2)C4	3034	0.002860145	0.787532127 Hartree
59	RY*(3)C4	3035	0.000844812	1.411121598 Hartree
60	RY*(4)C4	3036	0.000288286	1.212820966 Hartree
61	RY*(5)C4	3037	0.000161223	2.178654264 Hartree
62	RY*(6)C4	3038	0.000078481	1.274272863 Hartree
63	RY*(7)C4	3039	0.000055615	3.271839930 Hartree
64	RY*(8)C4	3040	0.000011155	3.239981331 Hartree
65	RY*(9)C4	3041	0.000008182	2.184518698 Hartree
66	RY*(10)C4	3042	0.000000333	1.775487631 Hartree
67	RY*(1)C5	3043	0.004600290	1.190096989 Hartree
68	RY*(2)C5	3044	0.002474200	0.761305500 Hartree
69	RY*(3)C5	3045	0.002026417	0.798714324 Hartree
70	RY*(4)C5	3046	0.000387582	1.224810064 Hartree
71	RY*(5)C5	3047	0.000186058	2.183555790 Hartree
72	RY*(6)C5	3048	0.000095022	1.878080767 Hartree
73	RY*(7)C5	3049	0.000019357	4.126795302 Hartree
74	RY*(8)C5	3050	0.000016519	2.366410594 Hartree
75	RY*(9)C5	3051	0.000001131	1.819491800 Hartree
76	RY*(10)C5	3052	0.000010326	2.033417277 Hartree
77	RY*(1)C6	3053	0.004018031	0.965345045 Hartree
78	RY*(2)C6	3054	0.001457328	1.096559230 Hartree
79	RY*(3)C6	3055	0.001163761	0.807753947 Hartree
80	RY*(4)C6	3056	0.000431607	1.702711437 Hartree
81	RY*(5)C6	3057	0.000284315	1.763738549 Hartree
82	RY*(6)C6	3058	0.000110916	2.072231419 Hartree
83	RY*(7)C6	3059	0.000038839	2.575354018 Hartree
84	RY*(8)C6	3060	0.000009749	2.089876275 Hartree
85	RY*(9)C6	3061	0.000011993	2.166617009 Hartree
86	RY*(10)C6	3062	0.000001392	3.233094105 Hartree
87	RY*(1)C7	3063	0.003859263	1.060584136 Hartree
88	RY*(2)C7	3064	0.001326965	1.081541438 Hartree
89	RY*(3)C7	3065	0.001038616	0.740181171 Hartree
90	RY*(4)C7	3066	0.000350623	1.401063292 Hartree
91	RY*(5)C7	3067	0.000239723	1.932357945 Hartree
92	RY*(6)C7	3068	0.000127340	2.104405462 Hartree
93	RY*(7)C7	3069	0.000056224	2.341093790 Hartree
94	RY*(8)C7	3070	0.000013001	1.926271328 Hartree
95	RY*(9)C7	3071	0.000011346	2.133816346 Hartree
96	RY*(10)C7	3072	0.000004883	3.641724575 Hartree
97	RY*(1)H8	3073	0.001342452	0.658717579 Hartree
98	RY*(1)H9	3074	0.001710076	0.663720210 Hartree
99	RY*(1)H10	3075	0.001299965	0.660370687 Hartree
100	RY*(1)H11	3076	0.001579234	0.670072820 Hartree
101	RY*(1)H12	3077	0.001099034	0.606960691 Hartree
102	RY*(1)H13	3078	0.001209621	0.605331162 Hartree
103	RY*(1)H14	3079	0.001209621	0.605331162 Hartree
104	RY*(1)H15	3080	0.001099034	0.606960691 Hartree
105	RY*(1)H16	3081	0.001579234	0.670072820 Hartree
106	RY*(1)H17	3082	0.001299965	0.660370687 Hartree
107	BD*(1)C1-C2		0.019969313	0.445577162 Hartree
108	BD*(1)C1-C7		0.017452509	0.395644806 Hartree
109	BD*(1)C1-H16		0.017452953	0.444723519 Hartree
110	BD*(1)C1-H17		0.010199233	0.451821406 Hartree
111	BD*(1)C2-C3		0.015831632	0.680401003 Hartree
112	BD*(2)C2-C3		0.098968844	0.069471434 Hartree
113	BD*(1)C2-H15		0.011867874	0.483196227 Hartree
114	BD*(1)C3-C4		0.023975900	0.513455235 Hartree
115	BD*(1)C3-H14		0.011413203	0.481389349 Hartree
116	BD*(1)C4-C5		0.015831632	0.680401003 Hartree
117	BD*(2)C4-C5		0.098968844	0.069471434 Hartree
118	BD*(1)C4-H13		0.011413203	0.481389349 Hartree
119	BD*(1)C5-C6		0.019969313	0.445577162 Hartree
120	BD*(1)C5-H12		0.011867874	0.483196227 Hartree
121	BD*(1)C6-C7		0.017452509	0.395644806 Hartree
122	BD*(1)C6-H10		0.010199233	0.451821406 Hartree
123	BD*(1)C6-H11		0.017452953	0.444723519 Hartree
124	BD*(1)C7-H8		0.009545634	0.458427127 Hartree
125	BD*(1)C7-H9		0.013780147	0.462044870 Hartree

Quote