WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H14
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-237.083690337 Hartree
Dipole Moment	0.0407 Debye
Server	batch (116096)
CPU time	16.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.2604260	0.14211251438
b	2.4701912	0.08239670926
c	2.4618760	0.08211934404

Atom	Symbol	Charge
1	C	-0.440557
2	C	0.107207
3	C	-0.240625
4	C	-0.453815
5	H	0.141530
6	H	0.145101
7	H	0.145101
8	H	0.124729
9	H	0.124729
10	C	-0.444652
11	H	0.141123
12	H	0.136723
13	H	0.135864
14	C	-0.444652
15	H	0.141123
16	H	0.135864
17	H	0.136723
18	H	0.136334
19	H	0.136334
20	H	0.135817

Display Range		- / 118
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.19076 Hartree
2	-	2	-10.17434 Hartree
3	-	2	-10.16948 Hartree
4	-	2	-10.16705 Hartree
5	-	2	-10.16705 Hartree
6	-	2	-10.16693 Hartree
7	-	2	-0.81601 Hartree
8	-	2	-0.73036 Hartree
9	-	2	-0.67748 Hartree
10	-	2	-0.67732 Hartree
11	-	2	-0.61745 Hartree
12	-	2	-0.52185 Hartree
13	-	2	-0.45191 Hartree
14	-	2	-0.45094 Hartree
15	-	2	-0.43037 Hartree
16	-	2	-0.41745 Hartree
17	-	2	-0.39344 Hartree
18	-	2	-0.37695 Hartree
19	-	2	-0.37169 Hartree
20	-	2	-0.35834 Hartree
21	-	2	-0.35236 Hartree
22	-	2	-0.33903 Hartree
23	-	2	-0.31110 Hartree
24	-	2	-0.30922 Hartree
25	-	2	-0.30315 Hartree
26	-	0	0.07666 Hartree
27	-	0	0.12427 Hartree
28	-	0	0.13487 Hartree
29	-	0	0.13729 Hartree
30	-	0	0.14283 Hartree
31	-	0	0.14612 Hartree
32	-	0	0.16120 Hartree
33	-	0	0.17678 Hartree
34	-	0	0.17801 Hartree
35	-	0	0.19648 Hartree
36	-	0	0.20517 Hartree
37	-	0	0.20867 Hartree
38	-	0	0.22600 Hartree
39	-	0	0.22713 Hartree
40	-	0	0.24407 Hartree
41	-	0	0.25061 Hartree
42	-	0	0.25969 Hartree
43	-	0	0.26379 Hartree
44	-	0	0.27392 Hartree
45	-	0	0.49452 Hartree
46	-	0	0.50723 Hartree
47	-	0	0.51522 Hartree
48	-	0	0.51949 Hartree
49	-	0	0.52581 Hartree
50	-	0	0.58831 Hartree
51	-	0	0.60669 Hartree
52	-	0	0.62262 Hartree
53	-	0	0.63829 Hartree
54	-	0	0.69684 Hartree
55	-	0	0.71241 Hartree
56	-	0	0.71589 Hartree
57	-	0	0.75132 Hartree
58	-	0	0.76593 Hartree
59	-	0	0.82127 Hartree
60	-	0	0.86406 Hartree
61	-	0	0.88193 Hartree
62	-	0	0.89100 Hartree
63	-	0	0.90621 Hartree
64	-	0	0.90798 Hartree
65	-	0	0.91110 Hartree
66	-	0	0.91167 Hartree
67	-	0	0.91729 Hartree
68	-	0	0.93370 Hartree
69	-	0	0.93897 Hartree
70	-	0	0.95728 Hartree
71	-	0	0.96234 Hartree
72	-	0	0.96910 Hartree
73	-	0	0.98223 Hartree
74	-	0	1.00069 Hartree
75	-	0	1.00115 Hartree
76	-	0	1.02869 Hartree
77	-	0	1.04109 Hartree
78	-	0	1.29510 Hartree
79	-	0	1.39605 Hartree
80	-	0	1.40794 Hartree
81	-	0	1.48763 Hartree
82	-	0	1.51252 Hartree
83	-	0	1.60991 Hartree
84	-	0	1.64384 Hartree
85	-	0	1.68260 Hartree
86	-	0	1.73246 Hartree
87	-	0	1.73290 Hartree
88	-	0	1.80653 Hartree
89	-	0	1.87324 Hartree
90	-	0	1.88293 Hartree
91	-	0	1.93337 Hartree
92	-	0	1.93691 Hartree
93	-	0	1.97873 Hartree
94	-	0	2.09216 Hartree
95	-	0	2.10326 Hartree
96	-	0	2.10546 Hartree
97	-	0	2.12003 Hartree
98	-	0	2.13119 Hartree
99	-	0	2.24769 Hartree
100	-	0	2.25220 Hartree
101	-	0	2.25531 Hartree
102	-	0	2.27360 Hartree
103	-	0	2.27562 Hartree
104	-	0	2.30829 Hartree
105	-	0	2.35853 Hartree
106	-	0	2.36688 Hartree
107	-	0	2.49128 Hartree
108	-	0	2.58424 Hartree
109	-	0	2.69396 Hartree
110	-	0	2.71785 Hartree
111	-	0	2.74323 Hartree
112	-	0	2.76408 Hartree
113	-	0	4.13264 Hartree
114	-	0	4.25487 Hartree
115	-	0	4.31450 Hartree
116	-	0	4.31516 Hartree
117	-	0	4.44981 Hartree
118	-	0	4.67761 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.66931
2	C	-0.06108
3	C	-0.45540
4	C	-0.67687
5	H	0.23468
6	H	0.22509
7	H	0.22509
8	H	0.23018
9	H	0.23018
10	C	-0.67438
11	H	0.22955
12	H	0.23058
13	H	0.22921
14	C	-0.67438
15	H	0.22955
16	H	0.22921
17	H	0.23058
18	H	0.22903
19	H	0.22903
20	H	0.22947

Display Range		- / 118
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997116	-10.166903491 Hartree
2	C1 Val(2s)	1.095831931	-0.167952006 Hartree
3	C1 Ryd(3s)	0.000616993	1.436534515 Hartree
4	C1 Ryd(4s)	0.000019231	4.165567934 Hartree
5	C1 Val(2p)	1.222342441	-0.069443838 Hartree
6	C1 Ryd(3p)	0.002182684	0.741089197 Hartree
7	C1 Val(2p)	1.099784878	-0.048737382 Hartree
8	C1 Ryd(3p)	0.001444345	0.602517674 Hartree
9	C1 Val(2p)	1.240536567	-0.072357349 Hartree
10	C1 Ryd(3p)	0.002219069	0.744208824 Hartree
11	C1 Ryd(3d)	0.000433783	1.989517631 Hartree
12	C1 Ryd(3d)	0.000473004	1.945945887 Hartree
13	C1 Ryd(3d)	0.001250105	2.113753442 Hartree
14	C1 Ryd(3d)	0.001212297	2.181827577 Hartree
15	C1 Ryd(3d)	0.000968667	2.097843075 Hartree
16	C2 Cor(1s)	1.999996772	-10.190720238 Hartree
17	C2 Val(2s)	0.921227547	-0.115414571 Hartree
18	C2 Ryd(3s)	0.000175086	2.589535701 Hartree
19	C2 Ryd(4s)	0.000020616	3.509755886 Hartree
20	C2 Val(2p)	1.043650584	-0.039453120 Hartree
21	C2 Ryd(3p)	0.001661018	0.820843912 Hartree
22	C2 Val(2p)	1.043739549	-0.041967568 Hartree
23	C2 Ryd(3p)	0.002876650	0.880579859 Hartree
24	C2 Val(2p)	1.041976394	-0.040707403 Hartree
25	C2 Ryd(3p)	0.002066379	0.852468196 Hartree
26	C2 Ryd(3d)	0.000580450	2.106402122 Hartree
27	C2 Ryd(3d)	0.000607220	2.092514047 Hartree
28	C2 Ryd(3d)	0.000761185	2.200302183 Hartree
29	C2 Ryd(3d)	0.000919927	2.276542531 Hartree
30	C2 Ryd(3d)	0.000823819	2.237972798 Hartree
31	C3 Cor(1s)	1.999997120	-10.174314410 Hartree
32	C3 Val(2s)	1.032004673	-0.147005642 Hartree
33	C3 Ryd(3s)	0.001141964	1.445294037 Hartree
34	C3 Ryd(4s)	0.000036816	4.316300935 Hartree
35	C3 Val(2p)	1.053458460	-0.036304430 Hartree
36	C3 Ryd(3p)	0.001446554	0.659484781 Hartree
37	C3 Val(2p)	1.117909665	-0.050318122 Hartree
38	C3 Ryd(3p)	0.002051230	0.753391899 Hartree
39	C3 Val(2p)	1.239047512	-0.071268293 Hartree
40	C3 Ryd(3p)	0.004111977	0.898494443 Hartree
41	C3 Ryd(3d)	0.000670748	2.105463450 Hartree
42	C3 Ryd(3d)	0.000589687	1.982529872 Hartree
43	C3 Ryd(3d)	0.001413394	2.146147959 Hartree
44	C3 Ryd(3d)	0.000749109	2.181430160 Hartree
45	C3 Ryd(3d)	0.000771341	2.104767662 Hartree
46	C4 Cor(1s)	1.999997208	-10.169464111 Hartree
47	C4 Val(2s)	1.101796201	-0.173450711 Hartree
48	C4 Ryd(3s)	0.000268234	1.285018775 Hartree
49	C4 Ryd(4s)	0.000026169	4.258246734 Hartree
50	C4 Val(2p)	1.206019168	-0.067268721 Hartree
51	C4 Ryd(3p)	0.001854753	0.716725308 Hartree
52	C4 Val(2p)	1.124028058	-0.048830323 Hartree
53	C4 Ryd(3p)	0.000810296	0.578071072 Hartree
54	C4 Val(2p)	1.236896137	-0.070146439 Hartree
55	C4 Ryd(3p)	0.001008835	0.668527148 Hartree
56	C4 Ryd(3d)	0.000505365	2.046280493 Hartree
57	C4 Ryd(3d)	0.000240076	1.862147555 Hartree
58	C4 Ryd(3d)	0.001449656	2.158382069 Hartree
59	C4 Ryd(3d)	0.001039895	2.108255480 Hartree
60	C4 Ryd(3d)	0.000930574	2.097305514 Hartree
61	H5 Val(1s)	0.764519392	0.107990330 Hartree
62	H5 Ryd(2s)	0.000804745	0.665247050 Hartree
63	H6 Val(1s)	0.774038611	0.106281499 Hartree
64	H6 Ryd(2s)	0.000868328	0.711347144 Hartree
65	H7 Val(1s)	0.774038611	0.106281499 Hartree
66	H7 Ryd(2s)	0.000868328	0.711347144 Hartree
67	H8 Val(1s)	0.768227543	0.107539702 Hartree
68	H8 Ryd(2s)	0.001591666	0.696522095 Hartree
69	H9 Val(1s)	0.768227543	0.107539702 Hartree
70	H9 Ryd(2s)	0.001591666	0.696522095 Hartree
71	C10 Cor(1s)	1.999997128	-10.167024864 Hartree
72	C10 Val(2s)	1.094580317	-0.167238323 Hartree
73	C10 Ryd(3s)	0.000634893	1.406304158 Hartree
74	C10 Ryd(4s)	0.000019576	4.169328803 Hartree
75	C10 Val(2p)	1.223440151	-0.070140882 Hartree
76	C10 Ryd(3p)	0.002144080	0.738008149 Hartree
77	C10 Val(2p)	1.209266894	-0.065856117 Hartree
78	C10 Ryd(3p)	0.002038341	0.711856004 Hartree
79	C10 Val(2p)	1.136331058	-0.054865338 Hartree
80	C10 Ryd(3p)	0.001589395	0.632627450 Hartree
81	C10 Ryd(3d)	0.000404416	1.941144751 Hartree
82	C10 Ryd(3d)	0.000476301	1.981962942 Hartree
83	C10 Ryd(3d)	0.000760064	2.079389710 Hartree
84	C10 Ryd(3d)	0.001545488	2.189477173 Hartree
85	C10 Ryd(3d)	0.001154274	2.132367109 Hartree
86	H11 Val(1s)	0.769643683	0.108201334 Hartree
87	H11 Ryd(2s)	0.000808314	0.717858529 Hartree
88	H12 Val(1s)	0.768430415	0.105975896 Hartree
89	H12 Ryd(2s)	0.000987085	0.685377545 Hartree
90	H13 Val(1s)	0.769793205	0.105364269 Hartree
91	H13 Ryd(2s)	0.000997703	0.685285839 Hartree
92	C14 Cor(1s)	1.999997128	-10.167024864 Hartree
93	C14 Val(2s)	1.094580317	-0.167238323 Hartree
94	C14 Ryd(3s)	0.000634893	1.406304158 Hartree
95	C14 Ryd(4s)	0.000019576	4.169328803 Hartree
96	C14 Val(2p)	1.223440151	-0.070140882 Hartree
97	C14 Ryd(3p)	0.002144080	0.738008149 Hartree
98	C14 Val(2p)	1.209266894	-0.065856117 Hartree
99	C14 Ryd(3p)	0.002038341	0.711856004 Hartree
100	C14 Val(2p)	1.136331058	-0.054865338 Hartree
101	C14 Ryd(3p)	0.001589395	0.632627450 Hartree
102	C14 Ryd(3d)	0.000404416	1.941144751 Hartree
103	C14 Ryd(3d)	0.000476301	1.981962942 Hartree
104	C14 Ryd(3d)	0.000760064	2.079389710 Hartree
105	C14 Ryd(3d)	0.001545488	2.189477173 Hartree
106	C14 Ryd(3d)	0.001154274	2.132367109 Hartree
107	H15 Val(1s)	0.769643683	0.108201334 Hartree
108	H15 Ryd(2s)	0.000808314	0.717858529 Hartree
109	H16 Val(1s)	0.769793205	0.105364269 Hartree
110	H16 Ryd(2s)	0.000997703	0.685285839 Hartree
111	H17 Val(1s)	0.768430415	0.105975896 Hartree
112	H17 Ryd(2s)	0.000987085	0.685377545 Hartree
113	H18 Val(1s)	0.769993614	0.105855939 Hartree
114	H18 Ryd(2s)	0.000975513	0.687686847 Hartree
115	H19 Val(1s)	0.769993614	0.105855939 Hartree
116	H19 Ryd(2s)	0.000975513	0.687686847 Hartree
117	H20 Val(1s)	0.769531857	0.106189643 Hartree
118	H20 Ryd(2s)	0.001000712	0.685281636 Hartree

Display Range		- / 118
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997116	-10.166903491 Hartree
2	CR(1)C2 s(100.00%)	1.999996772	-10.190720238 Hartree
3	CR(1)C3 s(100.00%)	1.999997120	-10.174314410 Hartree
4	CR(1)C4 s(100.00%)	1.999997208	-10.169464111 Hartree
5	CR(1)C10 s(100.00%)	1.999997128	-10.167024864 Hartree
6	CR(1)C14 s(100.00%)	1.999997128	-10.167024864 Hartree
7	BD(1)C1(C2) 1s(29.46%)p2.39(70.49%)d0.00(0.05%)	0.982156530	-0.047755201 Hartree
8	BD(1)C2(C1) 2s(24.80%)p3.03(75.15%)d0.00(0.05%)	1.013253014	-0.057149008 Hartree
9	BD(1)C1(H18) 1s(23.47%)p3.26(76.44%)d0.00(0.09%)	1.227012183	-0.098913861 Hartree
10	BD(1)H18(C1) 18s(100.00%)	0.769992963	0.106391710 Hartree
11	BD(1)C1(H19) 1s(23.47%)p3.26(76.44%)d0.00(0.09%)	1.227012183	-0.098913861 Hartree
12	BD(1)H19(C1) 19s(100.00%)	0.769992963	0.106391710 Hartree
13	BD(1)C1(H20) 1s(23.53%)p3.25(76.38%)d0.00(0.09%)	1.227246610	-0.098909775 Hartree
14	BD(1)H20(C1) 20s(100.00%)	0.769531248	0.106707288 Hartree
15	BD(1)C2(C3) 2s(25.36%)p2.94(74.59%)d0.00(0.05%)	1.012878260	-0.055324793 Hartree
16	BD(1)C3(C2) 3s(28.34%)p2.53(71.61%)d0.00(0.05%)	0.989822586	-0.047585775 Hartree
17	BD(1)C2(C10) 2s(24.92%)p3.01(75.03%)d0.00(0.05%)	1.013114097	-0.058385470 Hartree
18	BD(1)C10(C2) 10s(29.36%)p2.40(70.59%)d0.00(0.05%)	0.986294782	-0.047944828 Hartree
19	BD(1)C2(C14) 2s(24.92%)p3.01(75.03%)d0.00(0.05%)	1.013114097	-0.058385470 Hartree
20	BD(1)C14(C2) 14s(29.36%)p2.40(70.59%)d0.00(0.05%)	0.986294782	-0.047944828 Hartree
21	BD(1)C3(C4) 3s(27.23%)p2.67(72.72%)d0.00(0.05%)	1.004943606	-0.051048197 Hartree
22	BD(1)C4(C3) 4s(28.77%)p2.47(71.18%)d0.00(0.05%)	0.993997022	-0.046789180 Hartree
23	BD(1)C3(H8) 3s(22.21%)p3.50(77.70%)d0.00(0.09%)	1.226130095	-0.095469792 Hartree
24	BD(1)H8(C3) 8s(100.00%)	0.768223510	0.108876719 Hartree
25	BD(1)C3(H9) 3s(22.21%)p3.50(77.70%)d0.00(0.09%)	1.226130095	-0.095469792 Hartree
26	BD(1)H9(C3) 9s(100.00%)	0.768223510	0.108876719 Hartree
27	BD(1)C4(H5) 4s(23.66%)p3.22(76.25%)d0.00(0.09%)	1.229403909	-0.098406669 Hartree
28	BD(1)H5(C4) 5s(100.00%)	0.764519347	0.108132454 Hartree
29	BD(1)C4(H6) 4s(23.78%)p3.20(76.14%)d0.00(0.09%)	1.225008205	-0.098912235 Hartree
30	BD(1)H6(C4) 6s(100.00%)	0.774037953	0.106821295 Hartree
31	BD(1)C4(H7) 4s(23.78%)p3.20(76.14%)d0.00(0.09%)	1.225008205	-0.098912235 Hartree
32	BD(1)H7(C4) 7s(100.00%)	0.774037953	0.106821295 Hartree
33	BD(1)C10(H11) 10s(23.69%)p3.22(76.22%)d0.00(0.09%)	1.227224780	-0.098177265 Hartree
34	BD(1)H11(C10) 11s(100.00%)	0.769643373	0.108572493 Hartree
35	BD(1)C10(H12) 10s(23.45%)p3.26(76.46%)d0.00(0.09%)	1.227876715	-0.098740592 Hartree
36	BD(1)H12(C10) 12s(100.00%)	0.768429842	0.106479374 Hartree
37	BD(1)C10(H13) 10s(23.44%)p3.26(76.47%)d0.00(0.09%)	1.227131747	-0.099103251 Hartree
38	BD(1)H13(C10) 13s(100.00%)	0.769792593	0.105883505 Hartree
39	BD(1)C14(H15) 14s(23.69%)p3.22(76.22%)d0.00(0.09%)	1.227224780	-0.098177265 Hartree
40	BD(1)H15(C14) 15s(100.00%)	0.769643373	0.108572493 Hartree
41	BD(1)C14(H16) 14s(23.44%)p3.26(76.47%)d0.00(0.09%)	1.227131747	-0.099103251 Hartree
42	BD(1)H16(C14) 16s(100.00%)	0.769792593	0.105883505 Hartree
43	BD(1)C14(H17) 14s(23.45%)p3.26(76.46%)d0.00(0.09%)	1.227876715	-0.098740592 Hartree
44	BD(1)H17(C14) 17s(100.00%)	0.768429842	0.106479374 Hartree
45	RY(1)C1 s(0.48%)p99.99(89.37%)d21.18(10.15%)	0.002521407	0.929664576 Hartree
46	RY(2)C1 s(0.00%)p1.00(89.21%)d0.12(10.79%)	0.002440991	0.929100123 Hartree
47	RY(3)C1 s(70.50%)p0.40(27.96%)d0.02(1.54%)	0.000840811	1.263942169 Hartree
48	RY(4)C1 s(30.36%)p2.28(69.19%)d0.02(0.46%)	0.000048127	1.008093399 Hartree
49	RY(5)C1 s(0.00%)p1.00(1.91%)d51.40(98.09%)	0.000015922	1.868439444 Hartree
50	RY(6)C1 s(0.19%)p11.36(2.15%)d99.99(97.66%)	0.000013500	1.867868061 Hartree
51	RY(7)C1 s(1.29%)p0.50(0.65%)d76.09(98.07%)	0.000005702	2.187358203 Hartree
52	RY(8)C1 s(93.93%)p0.03(2.68%)d0.04(3.39%)	0.000000261	3.874390276 Hartree
53	RY(9)C1 s(0.00%)p1.00(9.00%)d10.11(91.00%)	0.000001113	2.001382639 Hartree
54	RY(10)C1 s(3.32%)p2.45(8.13%)d26.66(88.55%)	0.000000655	2.074568987 Hartree
55	RY(1)C2 s(0.75%)p99.99(94.44%)d6.41(4.81%)	0.002976743	1.001828215 Hartree
56	RY(2)C2 s(0.00%)p1.00(93.56%)d0.07(6.44%)	0.002179920	0.987225194 Hartree
57	RY(3)C2 s(0.05%)p99.99(90.72%)d99.99(9.23%)	0.001780657	1.000106618 Hartree
58	RY(4)C2 s(1.71%)p0.06(0.10%)d57.28(98.18%)	0.000393994	2.000320008 Hartree
59	RY(5)C2 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000380412	1.971418817 Hartree
60	RY(6)C2 s(0.39%)p13.34(5.23%)d99.99(94.38%)	0.000327660	2.197179705 Hartree
61	RY(7)C2 s(0.00%)p1.00(6.47%)d14.44(93.53%)	0.000313588	2.183430905 Hartree
62	RY(8)C2 s(5.23%)p1.47(7.70%)d16.65(87.07%)	0.000216298	2.196976988 Hartree
63	RY(9)C2 s(92.50%)p0.02(1.77%)d0.06(5.73%)	0.000142190	2.700186758 Hartree
64	RY(10)C2 s(99.36%)p0.00(0.17%)d0.00(0.46%)	0.000015494	3.319946104 Hartree
65	RY(1)C3 s(0.00%)p1.00(92.52%)d0.08(7.48%)	0.004128716	1.076492844 Hartree
66	RY(2)C3 s(6.07%)p13.70(83.15%)d1.78(10.78%)	0.002360298	0.984673890 Hartree
67	RY(3)C3 s(19.06%)p3.40(64.88%)d0.84(16.06%)	0.000961159	1.144383048 Hartree
68	RY(4)C3 s(70.59%)p0.22(15.79%)d0.19(13.62%)	0.000610910	1.457641612 Hartree
69	RY(5)C3 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000209793	1.927823921 Hartree
70	RY(6)C3 s(9.81%)p0.82(8.05%)d8.38(82.14%)	0.000061158	2.233246720 Hartree
71	RY(7)C3 s(18.96%)p1.26(23.81%)d3.02(57.23%)	0.000032116	2.132821356 Hartree
72	RY(8)C3 s(11.73%)p0.03(0.31%)d7.50(87.96%)	0.000010279	2.199693599 Hartree
73	RY(9)C3 s(0.00%)p1.00(7.50%)d12.33(92.50%)	0.000001152	2.017965359 Hartree
74	RY(10)C3 s(63.80%)p0.07(4.16%)d0.50(32.04%)	0.000001165	3.403239919 Hartree
75	RY(1)C4 s(1.99%)p44.59(88.74%)d4.66(9.27%)	0.001838496	0.900432198 Hartree
76	RY(2)C4 s(0.00%)p1.00(78.14%)d0.28(21.86%)	0.001270116	1.020318092 Hartree
77	RY(3)C4 s(35.76%)p1.16(41.35%)d0.64(22.89%)	0.000179233	1.235961534 Hartree
78	RY(4)C4 s(37.45%)p1.46(54.72%)d0.21(7.83%)	0.000139158	1.244566151 Hartree
79	RY(5)C4 s(16.46%)p0.56(9.23%)d4.52(74.31%)	0.000013007	1.887449797 Hartree
80	RY(6)C4 s(33.69%)p0.05(1.65%)d1.92(64.66%)	0.000007195	2.251987108 Hartree
81	RY(7)C4 s(0.00%)p1.00(0.87%)d99.99(99.13%)	0.000006007	1.924284682 Hartree
82	RY(8)C4 s(0.00%)p1.00(21.10%)d3.74(78.90%)	0.000001742	1.739368446 Hartree
83	RY(9)C4 s(57.60%)p0.07(3.75%)d0.67(38.65%)	0.000001033	3.191430208 Hartree
84	RY(10)C4 s(17.07%)p0.04(0.74%)d4.81(82.19%)	0.000000088	2.366486057 Hartree
85	RY(1)H5 s(100.00%)	0.000804790	0.665104925 Hartree
86	RY(1)H6 s(100.00%)	0.000868986	0.710807349 Hartree
87	RY(1)H7 s(100.00%)	0.000868986	0.710807349 Hartree
88	RY(1)H8 s(100.00%)	0.001595699	0.695185078 Hartree
89	RY(1)H9 s(100.00%)	0.001595699	0.695185078 Hartree
90	RY(1)C10 s(0.06%)p99.99(89.86%)d99.99(10.08%)	0.002486425	0.922803161 Hartree
91	RY(2)C10 s(0.05%)p99.99(89.26%)d99.99(10.68%)	0.002325455	0.932173035 Hartree
92	RY(3)C10 s(65.35%)p0.51(33.29%)d0.02(1.37%)	0.000935676	1.178536191 Hartree
93	RY(4)C10 s(35.66%)p1.74(62.09%)d0.06(2.25%)	0.000067404	1.076575018 Hartree
94	RY(5)C10 s(0.82%)p4.58(3.74%)d99.99(95.44%)	0.000014857	1.862486856 Hartree
95	RY(6)C10 s(0.46%)p6.97(3.21%)d99.99(96.33%)	0.000013251	1.872910476 Hartree
96	RY(7)C10 s(0.82%)p3.12(2.55%)d99.99(96.63%)	0.000007702	2.102624197 Hartree
97	RY(8)C10 s(0.42%)p10.97(4.61%)d99.99(94.97%)	0.000004779	2.080875243 Hartree
98	RY(9)C10 s(2.73%)p3.27(8.94%)d32.32(88.33%)	0.000001340	2.060813336 Hartree
99	RY(10)C10 s(93.70%)p0.03(2.71%)d0.04(3.60%)	0.000000336	3.878534010 Hartree
100	RY(1)H11 s(100.00%)	0.000808624	0.717487370 Hartree
101	RY(1)H12 s(100.00%)	0.000987658	0.684874066 Hartree
102	RY(1)H13 s(100.00%)	0.000998315	0.684766604 Hartree
103	RY(1)C14 s(0.06%)p99.99(89.86%)d99.99(10.08%)	0.002486425	0.922803161 Hartree
104	RY(2)C14 s(0.05%)p99.99(89.26%)d99.99(10.68%)	0.002325455	0.932173035 Hartree
105	RY(3)C14 s(65.35%)p0.51(33.29%)d0.02(1.37%)	0.000935676	1.178536191 Hartree
106	RY(4)C14 s(35.66%)p1.74(62.09%)d0.06(2.25%)	0.000067404	1.076575019 Hartree
107	RY(5)C14 s(0.82%)p4.58(3.74%)d99.99(95.44%)	0.000014857	1.862486856 Hartree
108	RY(6)C14 s(0.46%)p6.97(3.21%)d99.99(96.33%)	0.000013251	1.872910476 Hartree
109	RY(7)C14 s(0.82%)p3.12(2.55%)d99.99(96.63%)	0.000007702	2.102624197 Hartree
110	RY(8)C14 s(0.42%)p10.97(4.61%)d99.99(94.97%)	0.000004779	2.080875243 Hartree
111	RY(9)C14 s(2.73%)p3.27(8.94%)d32.32(88.33%)	0.000001340	2.060813338 Hartree
112	RY(10)C14 s(93.70%)p0.03(2.71%)d0.04(3.60%)	0.000000336	3.878534007 Hartree
113	RY(1)H15 s(100.00%)	0.000808624	0.717487370 Hartree
114	RY(1)H16 s(100.00%)	0.000998315	0.684766604 Hartree
115	RY(1)H17 s(100.00%)	0.000987658	0.684874066 Hartree
116	RY(1)H18 s(100.00%)	0.000976163	0.687151075 Hartree
117	RY(1)H19 s(100.00%)	0.000976163	0.687151075 Hartree
118	RY(1)H20 s(100.00%)	0.001001321	0.684763992 Hartree

Display Range		- / 118
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	355	1.999997116	-10.166903491 Hartree
2	CR(1)C2	356	1.999996772	-10.190720238 Hartree
3	CR(1)C3	357	1.999997120	-10.174314410 Hartree
4	CR(1)C4	358	1.999997208	-10.169464111 Hartree
5	CR(1)C10	359	1.999997128	-10.167024864 Hartree
6	CR(1)C14	360	1.999997128	-10.167024864 Hartree
7	BD(1)C1-C2	361, 362	1.976407299	-0.490409175 Hartree
8	BD(1)C1-H18	363, 364	1.990359286	-0.452853274 Hartree
9	BD(1)C1-H19	365, 366	1.990359286	-0.452853274 Hartree
10	BD(1)C1-H20	367, 368	1.990587955	-0.452960697 Hartree
11	BD(1)C2-C3	369, 370	1.972993235	-0.486725896 Hartree
12	BD(1)C2-C10	371, 372	1.977387878	-0.491835998 Hartree
13	BD(1)C2-C14	373, 374	1.977387878	-0.491835998 Hartree
14	BD(1)C3-C4	375, 376	1.991326596	-0.500004173 Hartree
15	BD(1)C3-H8	377, 378	1.981518144	-0.444857461 Hartree
16	BD(1)C3-H9	379, 380	1.981518144	-0.444857461 Hartree
17	BD(1)C4-H5	381, 382	1.989229355	-0.453398571 Hartree
18	BD(1)C4-H6	383, 384	1.991006805	-0.455016446 Hartree
19	BD(1)C4-H7	385, 386	1.991006805	-0.455016446 Hartree
20	BD(1)C10-H11	387, 388	1.990221133	-0.454008145 Hartree
21	BD(1)C10-H12	389, 390	1.990094792	-0.452585974 Hartree
22	BD(1)C10-H13	391, 392	1.990447514	-0.452883110 Hartree
23	BD(1)C14-H15	393, 394	1.990221133	-0.454008145 Hartree
24	BD(1)C14-H16	395, 396	1.990447514	-0.452883110 Hartree
25	BD(1)C14-H17	397, 398	1.990094792	-0.452585974 Hartree
26	BD*(1)C1-C2		0.019002245	0.385504967 Hartree
27	BD*(1)C1-H18		0.006645860	0.460331123 Hartree
28	BD*(1)C1-H19		0.006645860	0.460331123 Hartree
29	BD*(1)C1-H20		0.006189903	0.460758211 Hartree
30	BD*(1)C2-C3		0.029707610	0.383815328 Hartree
31	BD*(1)C2-C10		0.022021001	0.385505700 Hartree
32	BD*(1)C2-C14		0.022021001	0.385505700 Hartree
33	BD*(1)C3-C4		0.007614032	0.402166795 Hartree
34	BD*(1)C3-H8		0.012835462	0.458264388 Hartree
35	BD*(1)C3-H9		0.012835462	0.458264388 Hartree
36	BD*(1)C4-H5		0.004693902	0.463124357 Hartree
37	BD*(1)C4-H6		0.008039352	0.462925506 Hartree
38	BD*(1)C4-H7		0.008039352	0.462925506 Hartree
39	BD*(1)C10-H11		0.006647020	0.464403372 Hartree
40	BD*(1)C10-H12		0.006211764	0.460324757 Hartree
41	BD*(1)C10-H13		0.006476825	0.459663364 Hartree
42	BD*(1)C14-H15		0.006647020	0.464403372 Hartree
43	BD*(1)C14-H16		0.006476825	0.459663364 Hartree
44	BD*(1)C14-H17		0.006211764	0.460324757 Hartree
45	RY(1)C1	399	0.002521407	0.929664576 Hartree
46	RY(2)C1	400	0.002440991	0.929100123 Hartree
47	RY(3)C1	401	0.000840811	1.263942169 Hartree
48	RY(4)C1	402	0.000048127	1.008093399 Hartree
49	RY(5)C1	403	0.000015922	1.868439444 Hartree
50	RY(6)C1	404	0.000013500	1.867868061 Hartree
51	RY(7)C1	405	0.000005702	2.187358203 Hartree
52	RY(8)C1	406	0.000000261	3.874390276 Hartree
53	RY(9)C1	407	0.000001113	2.001382639 Hartree
54	RY(10)C1	408	0.000000655	2.074568987 Hartree
55	RY(1)C2	409	0.002976743	1.001828215 Hartree
56	RY(2)C2	410	0.002179920	0.987225194 Hartree
57	RY(3)C2	411	0.001780657	1.000106618 Hartree
58	RY(4)C2	412	0.000393994	2.000320008 Hartree
59	RY(5)C2	413	0.000380412	1.971418817 Hartree
60	RY(6)C2	414	0.000327660	2.197179705 Hartree
61	RY(7)C2	415	0.000313588	2.183430905 Hartree
62	RY(8)C2	416	0.000216298	2.196976988 Hartree
63	RY(9)C2	417	0.000142190	2.700186758 Hartree
64	RY(10)C2	418	0.000015494	3.319946104 Hartree
65	RY(1)C3	419	0.004128716	1.076492844 Hartree
66	RY(2)C3	420	0.002360298	0.984673890 Hartree
67	RY(3)C3	421	0.000961159	1.144383048 Hartree
68	RY(4)C3	422	0.000610910	1.457641612 Hartree
69	RY(5)C3	423	0.000209793	1.927823921 Hartree
70	RY(6)C3	424	0.000061158	2.233246720 Hartree
71	RY(7)C3	425	0.000032116	2.132821356 Hartree
72	RY(8)C3	426	0.000010279	2.199693599 Hartree
73	RY(9)C3	427	0.000001152	2.017965359 Hartree
74	RY(10)C3	428	0.000001165	3.403239919 Hartree
75	RY(1)C4	429	0.001838496	0.900432198 Hartree
76	RY(2)C4	430	0.001270116	1.020318092 Hartree
77	RY(3)C4	431	0.000179233	1.235961534 Hartree
78	RY(4)C4	432	0.000139158	1.244566151 Hartree
79	RY(5)C4	433	0.000013007	1.887449797 Hartree
80	RY(6)C4	434	0.000007195	2.251987108 Hartree
81	RY(7)C4	435	0.000006007	1.924284682 Hartree
82	RY(8)C4	436	0.000001742	1.739368446 Hartree
83	RY(9)C4	437	0.000001033	3.191430208 Hartree
84	RY(10)C4	438	0.000000088	2.366486057 Hartree
85	RY(1)H5	439	0.000804790	0.665104925 Hartree
86	RY(1)H6	440	0.000868986	0.710807349 Hartree
87	RY(1)H7	441	0.000868986	0.710807349 Hartree
88	RY(1)H8	442	0.001595699	0.695185078 Hartree
89	RY(1)H9	443	0.001595699	0.695185078 Hartree
90	RY(1)C10	444	0.002486425	0.922803161 Hartree
91	RY(2)C10	445	0.002325455	0.932173035 Hartree
92	RY(3)C10	446	0.000935676	1.178536191 Hartree
93	RY(4)C10	447	0.000067404	1.076575018 Hartree
94	RY(5)C10	448	0.000014857	1.862486856 Hartree
95	RY(6)C10	449	0.000013251	1.872910476 Hartree
96	RY(7)C10	450	0.000007702	2.102624197 Hartree
97	RY(8)C10	451	0.000004779	2.080875243 Hartree
98	RY(9)C10	452	0.000001340	2.060813336 Hartree
99	RY(10)C10	453	0.000000336	3.878534010 Hartree
100	RY(1)H11	454	0.000808624	0.717487370 Hartree
101	RY(1)H12	455	0.000987658	0.684874066 Hartree
102	RY(1)H13	456	0.000998315	0.684766604 Hartree
103	RY(1)C14	457	0.002486425	0.922803161 Hartree
104	RY(2)C14	458	0.002325455	0.932173035 Hartree
105	RY(3)C14	459	0.000935676	1.178536191 Hartree
106	RY(4)C14	460	0.000067404	1.076575019 Hartree
107	RY(5)C14	461	0.000014857	1.862486856 Hartree
108	RY(6)C14	462	0.000013251	1.872910476 Hartree
109	RY(7)C14	463	0.000007702	2.102624197 Hartree
110	RY(8)C14	464	0.000004779	2.080875243 Hartree
111	RY(9)C14	465	0.000001340	2.060813338 Hartree
112	RY(10)C14	466	0.000000336	3.878534007 Hartree
113	RY(1)H15	467	0.000808624	0.717487370 Hartree
114	RY(1)H16	468	0.000998315	0.684766604 Hartree
115	RY(1)H17	469	0.000987658	0.684874066 Hartree
116	RY(1)H18	470	0.000976163	0.687151075 Hartree
117	RY(1)H19	471	0.000976163	0.687151075 Hartree
118	RY(1)H20	472	0.001001321	0.684763992 Hartree

Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher