WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C6H6
Symmetry	D6H
Basis	6-31G(d)
RB3LYP Energy	-232.24451184 Hartree
Dipole Moment	0.0000 Debye
Server	default (2750767)
CPU time	5.2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.4832511	0.18290156919
b	5.4832511	0.18290156919
c	2.7416256	0.09145078626

Display Range		- / 102
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1G	2	-10.19516 Hartree
2	E1U	2	-10.19494 Hartree
3	E1U	2	-10.19494 Hartree
4	E2G	2	-10.19449 Hartree
5	E2G	2	-10.19449 Hartree
6	B1U	2	-10.19427 Hartree
7	A1G	2	-0.83318 Hartree
8	E1U	2	-0.73331 Hartree
9	E1U	2	-0.73331 Hartree
10	E2G	2	-0.59475 Hartree
11	E2G	2	-0.59475 Hartree
12	A1G	2	-0.51184 Hartree
13	B1U	2	-0.46492 Hartree
14	B2U	2	-0.43069 Hartree
15	E1U	2	-0.41518 Hartree
16	E1U	2	-0.41518 Hartree
17	A2U	2	-0.35057 Hartree
18	E2G	2	-0.34126 Hartree
19	E2G	2	-0.34126 Hartree
20	E1G	2	-0.24288 Hartree
21	E1G	2	-0.24288 Hartree
22	E2U	0	-0.00237 Hartree
23	E2U	0	-0.00237 Hartree
24	A1G	0	0.09153 Hartree
25	E1U	0	0.14437 Hartree
26	E1U	0	0.14437 Hartree
27	B2G	0	0.14987 Hartree
28	E2G	0	0.17540 Hartree
29	E2G	0	0.17540 Hartree
30	B1U	0	0.18358 Hartree
31	E2G	0	0.29160 Hartree
32	E2G	0	0.29160 Hartree
33	E1U	0	0.30397 Hartree
34	E1U	0	0.30397 Hartree
35	B2U	0	0.48246 Hartree
36	B1U	0	0.51736 Hartree
37	A2U	0	0.52972 Hartree
38	A2G	0	0.53769 Hartree
39	A1G	0	0.54170 Hartree
40	E2G	0	0.58922 Hartree
41	E2G	0	0.58922 Hartree
42	A1G	0	0.59253 Hartree
43	E1G	0	0.60467 Hartree
44	E1G	0	0.60467 Hartree
45	E1U	0	0.62207 Hartree
46	E1U	0	0.62207 Hartree
47	E2U	0	0.66496 Hartree
48	E2U	0	0.66496 Hartree
49	B2G	0	0.73988 Hartree
50	B1U	0	0.82957 Hartree
51	E2G	0	0.83981 Hartree
52	E2G	0	0.83981 Hartree
53	E1U	0	0.87077 Hartree
54	E1U	0	0.87077 Hartree
55	E1U	0	0.92783 Hartree
56	E1U	0	0.92783 Hartree
57	A2G	0	0.93712 Hartree
58	A1G	0	0.93918 Hartree
59	E2G	0	1.07332 Hartree
60	E2G	0	1.07332 Hartree
61	E1U	0	1.12515 Hartree
62	E1U	0	1.12515 Hartree
63	B1U	0	1.18014 Hartree
64	B1G	0	1.26287 Hartree
65	A2U	0	1.40749 Hartree
66	E2G	0	1.42262 Hartree
67	E2G	0	1.42262 Hartree
68	E2U	0	1.47862 Hartree
69	E2U	0	1.47862 Hartree
70	E1G	0	1.51281 Hartree
71	E1G	0	1.51281 Hartree
72	A1G	0	1.74953 Hartree
73	B2U	0	1.76525 Hartree
74	A1G	0	1.85216 Hartree
75	B1U	0	1.86507 Hartree
76	E1U	0	1.96109 Hartree
77	E1U	0	1.96109 Hartree
78	E2G	0	2.02254 Hartree
79	E2G	0	2.02254 Hartree
80	E1U	0	2.11365 Hartree
81	E1U	0	2.11365 Hartree
82	E2U	0	2.13087 Hartree
83	E2U	0	2.13087 Hartree
84	E1G	0	2.28182 Hartree
85	E1G	0	2.28182 Hartree
86	B2G	0	2.28456 Hartree
87	E2G	0	2.52945 Hartree
88	E2G	0	2.52945 Hartree
89	A1U	0	2.60271 Hartree
90	E2G	0	2.65149 Hartree
91	E2G	0	2.65149 Hartree
92	E1U	0	2.69082 Hartree
93	E1U	0	2.69082 Hartree
94	B1U	0	2.74480 Hartree
95	A2G	0	2.98327 Hartree
96	B1U	0	3.32849 Hartree
97	A1G	0	4.05118 Hartree
98	E1U	0	4.10960 Hartree
99	E1U	0	4.10960 Hartree
100	E2G	0	4.32414 Hartree
101	E2G	0	4.32414 Hartree
102	B1U	0	4.64113 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.23699
2	C	-0.23699
3	C	-0.23699
4	C	-0.23699
5	C	-0.23699
6	C	-0.23699
7	H	0.23699
8	H	0.23699
9	H	0.23699
10	H	0.23699
11	H	0.23699
12	H	0.23699

Display Range		- / 102
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999147386	-10.054894178 Hartree
2	C1 Val(2S)	0.979357452	-0.185304360 Hartree
3	C1 Ryd(3S)	0.000476038	1.155544712 Hartree
4	C1 Ryd(4S)	0.000029673	4.053866981 Hartree
5	C1 Val(2p)	1.055431786	-0.036483906 Hartree
6	C1 Ryd(3p)	0.004113654	0.694662213 Hartree
7	C1 Val(2p)	1.191455610	-0.051637570 Hartree
8	C1 Ryd(3p)	0.005010709	1.107253566 Hartree
9	C1 Val(2p)	0.998634200	-0.100352833 Hartree
10	C1 Ryd(3p)	0.000595533	0.626837364 Hartree
11	C1 Ryd(3d)	0.000599072	2.366530605 Hartree
12	C1 Ryd(3d)	0.000503410	1.928986977 Hartree
13	C1 Ryd(3d)	0.000266857	1.791785132 Hartree
14	C1 Ryd(3d)	0.000928089	2.337797156 Hartree
15	C1 Ryd(3d)	0.000439907	2.251737718 Hartree
16	C2 Cor(1S)	1.999147386	-10.054894178 Hartree
17	C2 Val(2S)	0.979357452	-0.185304360 Hartree
18	C2 Ryd(3S)	0.000476038	1.155544712 Hartree
19	C2 Ryd(4S)	0.000029673	4.053866981 Hartree
20	C2 Val(2p)	1.157449654	-0.047849154 Hartree
21	C2 Ryd(3p)	0.004786445	1.004105728 Hartree
22	C2 Val(2p)	1.089437742	-0.040272322 Hartree
23	C2 Ryd(3p)	0.004337918	0.797810051 Hartree
24	C2 Val(2p)	0.998634200	-0.100352833 Hartree
25	C2 Ryd(3p)	0.000595533	0.626837364 Hartree
26	C2 Ryd(3d)	0.000845835	2.344980518 Hartree
27	C2 Ryd(3d)	0.000325995	1.826085593 Hartree
28	C2 Ryd(3d)	0.000444272	1.894686516 Hartree
29	C2 Ryd(3d)	0.000681326	2.359347243 Hartree
30	C2 Ryd(3d)	0.000439907	2.251737718 Hartree
31	C3 Cor(1S)	1.999147386	-10.054894178 Hartree
32	C3 Val(2S)	0.979357452	-0.185304360 Hartree
33	C3 Ryd(3S)	0.000476038	1.155544712 Hartree
34	C3 Ryd(4S)	0.000029673	4.053866981 Hartree
35	C3 Val(2p)	1.157449654	-0.047849154 Hartree
36	C3 Ryd(3p)	0.004786445	1.004105728 Hartree
37	C3 Val(2p)	1.089437742	-0.040272322 Hartree
38	C3 Ryd(3p)	0.004337918	0.797810051 Hartree
39	C3 Val(2p)	0.998634200	-0.100352833 Hartree
40	C3 Ryd(3p)	0.000595533	0.626837364 Hartree
41	C3 Ryd(3d)	0.000845835	2.344980518 Hartree
42	C3 Ryd(3d)	0.000325995	1.826085593 Hartree
43	C3 Ryd(3d)	0.000444272	1.894686516 Hartree
44	C3 Ryd(3d)	0.000681326	2.359347243 Hartree
45	C3 Ryd(3d)	0.000439907	2.251737718 Hartree
46	C4 Cor(1S)	1.999147386	-10.054894178 Hartree
47	C4 Val(2S)	0.979357452	-0.185304360 Hartree
48	C4 Ryd(3S)	0.000476038	1.155544712 Hartree
49	C4 Ryd(4S)	0.000029673	4.053866981 Hartree
50	C4 Val(2p)	1.055431786	-0.036483906 Hartree
51	C4 Ryd(3p)	0.004113654	0.694662213 Hartree
52	C4 Val(2p)	1.191455610	-0.051637570 Hartree
53	C4 Ryd(3p)	0.005010709	1.107253566 Hartree
54	C4 Val(2p)	0.998634200	-0.100352833 Hartree
55	C4 Ryd(3p)	0.000595533	0.626837364 Hartree
56	C4 Ryd(3d)	0.000599072	2.366530605 Hartree
57	C4 Ryd(3d)	0.000503410	1.928986977 Hartree
58	C4 Ryd(3d)	0.000266857	1.791785132 Hartree
59	C4 Ryd(3d)	0.000928089	2.337797156 Hartree
60	C4 Ryd(3d)	0.000439907	2.251737718 Hartree
61	C5 Cor(1S)	1.999147386	-10.054894178 Hartree
62	C5 Val(2S)	0.979357452	-0.185304360 Hartree
63	C5 Ryd(3S)	0.000476038	1.155544712 Hartree
64	C5 Ryd(4S)	0.000029673	4.053866981 Hartree
65	C5 Val(2p)	1.157449654	-0.047849154 Hartree
66	C5 Ryd(3p)	0.004786445	1.004105728 Hartree
67	C5 Val(2p)	1.089437742	-0.040272322 Hartree
68	C5 Ryd(3p)	0.004337918	0.797810051 Hartree
69	C5 Val(2p)	0.998634200	-0.100352833 Hartree
70	C5 Ryd(3p)	0.000595533	0.626837364 Hartree
71	C5 Ryd(3d)	0.000845835	2.344980518 Hartree
72	C5 Ryd(3d)	0.000325995	1.826085593 Hartree
73	C5 Ryd(3d)	0.000444272	1.894686516 Hartree
74	C5 Ryd(3d)	0.000681326	2.359347243 Hartree
75	C5 Ryd(3d)	0.000439907	2.251737718 Hartree
76	C6 Cor(1S)	1.999147386	-10.054894178 Hartree
77	C6 Val(2S)	0.979357452	-0.185304360 Hartree
78	C6 Ryd(3S)	0.000476038	1.155544712 Hartree
79	C6 Ryd(4S)	0.000029673	4.053866981 Hartree
80	C6 Val(2p)	1.157449654	-0.047849154 Hartree
81	C6 Ryd(3p)	0.004786445	1.004105728 Hartree
82	C6 Val(2p)	1.089437742	-0.040272322 Hartree
83	C6 Ryd(3p)	0.004337918	0.797810051 Hartree
84	C6 Val(2p)	0.998634200	-0.100352833 Hartree
85	C6 Ryd(3p)	0.000595533	0.626837364 Hartree
86	C6 Ryd(3d)	0.000845835	2.344980518 Hartree
87	C6 Ryd(3d)	0.000325995	1.826085593 Hartree
88	C6 Ryd(3d)	0.000444272	1.894686516 Hartree
89	C6 Ryd(3d)	0.000681326	2.359347243 Hartree
90	C6 Ryd(3d)	0.000439907	2.251737718 Hartree
91	H7 Val(1S)	0.762215934	0.095273509 Hartree
92	H7 Ryd(2S)	0.000794689	0.567929888 Hartree
93	H8 Val(1S)	0.762215934	0.095273509 Hartree
94	H8 Ryd(2S)	0.000794689	0.567929888 Hartree
95	H9 Val(1S)	0.762215934	0.095273509 Hartree
96	H9 Ryd(2S)	0.000794689	0.567929888 Hartree
97	H10 Val(1S)	0.762215934	0.095273509 Hartree
98	H10 Ryd(2S)	0.000794689	0.567929888 Hartree
99	H11 Val(1S)	0.762215934	0.095273509 Hartree
100	H11 Ryd(2S)	0.000794689	0.567929888 Hartree
101	H12 Val(1S)	0.762215934	0.095273509 Hartree
102	H12 Ryd(2S)	0.000794689	0.567929888 Hartree

Display Range		- / 102
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(34.88%)p1.87(65.08%)d0.00(0.04%)	0.998571611	-0.060184275 Hartree
2	BD(1)C2(C1) 2s(34.88%)p1.87(65.08%)d0.00(0.04%)	0.998571611	-0.060184275 Hartree
3	BD(1)C1(C6) 1s(34.88%)p1.87(65.08%)d0.00(0.04%)	0.998571611	-0.060184275 Hartree
4	BD(1)C6(C1) 6s(34.88%)p1.87(65.08%)d0.00(0.04%)	0.998571611	-0.060184275 Hartree
5	BD(2)C1(C6) 1s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.999060255	-0.101157840 Hartree
6	BD(2)C6(C1) 6s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.999060255	-0.101157840 Hartree
7	BD(1)C1(H12) 1s(30.20%)p2.31(69.74%)d0.00(0.06%)	1.233064326	-0.135704891 Hartree
8	BD(1)H12(C1) 12s(100.00%)	0.762214767	0.095939172 Hartree
9	BD(1)C2(C3) 2s(34.88%)p1.87(65.08%)d0.00(0.04%)	0.998571611	-0.060184275 Hartree
10	BD(1)C3(C2) 3s(34.88%)p1.87(65.08%)d0.00(0.04%)	0.998571611	-0.060184275 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.999060255	-0.101157840 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.999060255	-0.101157840 Hartree
13	BD(1)C2(H11) 2s(30.20%)p2.31(69.74%)d0.00(0.06%)	1.233064326	-0.135704891 Hartree
14	BD(1)H11(C2) 11s(100.00%)	0.762214767	0.095939172 Hartree
15	BD(1)C3(C4) 3s(34.88%)p1.87(65.08%)d0.00(0.04%)	0.998571611	-0.060184275 Hartree
16	BD(1)C4(C3) 4s(34.88%)p1.87(65.08%)d0.00(0.04%)	0.998571611	-0.060184275 Hartree
17	BD(1)C3(H10) 3s(30.20%)p2.31(69.74%)d0.00(0.06%)	1.233064326	-0.135704891 Hartree
18	BD(1)H10(C3) 10s(100.00%)	0.762214767	0.095939172 Hartree
19	BD(1)C4(C5) 4s(34.88%)p1.87(65.08%)d0.00(0.04%)	0.998571611	-0.060184275 Hartree
20	BD(1)C5(C4) 5s(34.88%)p1.87(65.08%)d0.00(0.04%)	0.998571611	-0.060184275 Hartree
21	BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.999060255	-0.101157840 Hartree
22	BD(2)C5(C4) 5s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.999060255	-0.101157840 Hartree
23	BD(1)C4(H9) 4s(30.20%)p2.31(69.74%)d0.00(0.06%)	1.233064326	-0.135704891 Hartree
24	BD(1)H9(C4) 9s(100.00%)	0.762214767	0.095939172 Hartree
25	BD(1)C5(C6) 5s(34.88%)p1.87(65.08%)d0.00(0.04%)	0.998571611	-0.060184275 Hartree
26	BD(1)C6(C5) 6s(34.88%)p1.87(65.08%)d0.00(0.04%)	0.998571611	-0.060184275 Hartree
27	BD(1)C5(H8) 5s(30.20%)p2.31(69.74%)d0.00(0.06%)	1.233064326	-0.135704891 Hartree
28	BD(1)H8(C5) 8s(100.00%)	0.762214767	0.095939172 Hartree
29	BD(1)C6(H7) 6s(30.20%)p2.31(69.74%)d0.00(0.06%)	1.233064326	-0.135704891 Hartree
30	BD(1)H7(C6) 7s(100.00%)	0.762214767	0.095939172 Hartree
31	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999149873	-10.055246477 Hartree
32	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999149873	-10.055246477 Hartree
33	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999149873	-10.055246477 Hartree
34	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999149873	-10.055246477 Hartree
35	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999149873	-10.055246477 Hartree
36	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999149873	-10.055246477 Hartree
37	RY*(1)C1 s(0.43%)p99.99(92.48%)d16.46(7.09%)	0.004712528	1.249641517 Hartree
38	RY*(2)C1 s(0.00%)p1.00(98.17%)d0.02(1.83%)	0.002579510	0.719676128 Hartree
39	RY*(3)C1 s(0.00%)p1.00(0.86%)d99.99(99.14%)	0.000596411	1.917159974 Hartree
40	RY*(4)C1 s(0.00%)p1.00(87.27%)d0.15(12.73%)	0.000343334	0.749867389 Hartree
41	RY*(5)C1 s(94.51%)p0.00(0.04%)d0.06(5.45%)	0.000191796	1.074438567 Hartree
42	RY*(6)C1 s(0.00%)p1.00(1.88%)d52.29(98.12%)	0.000091012	2.328214341 Hartree
43	RY*(7)C1 s(57.82%)p0.00(0.10%)d0.73(42.08%)	0.000041681	3.469561529 Hartree
44	RY*(8)C1 s(10.74%)p0.65(6.99%)d7.66(82.27%)	0.000010003	2.202338021 Hartree
45	RY*(9)C1 s(0.00%)p1.00(11.90%)d7.40(88.10%)	-0.000000000	1.681387118 Hartree
46	RY*(10)C1 s(36.53%)p0.01(0.44%)d1.73(63.02%)	0.000005427	2.906522752 Hartree
47	RY*(1)C2 s(0.43%)p99.99(92.48%)d16.46(7.09%)	0.004712528	1.249641517 Hartree
48	RY*(2)C2 s(0.00%)p1.00(98.17%)d0.02(1.83%)	0.002579510	0.719676128 Hartree
49	RY*(3)C2 s(0.00%)p1.00(0.86%)d99.99(99.14%)	0.000596411	1.917159974 Hartree
50	RY*(4)C2 s(0.00%)p1.00(87.27%)d0.15(12.73%)	0.000343334	0.749867389 Hartree
51	RY*(5)C2 s(94.51%)p0.00(0.04%)d0.06(5.45%)	0.000191796	1.074438567 Hartree
52	RY*(6)C2 s(0.00%)p1.00(1.88%)d52.29(98.12%)	0.000091012	2.328214341 Hartree
53	RY*(7)C2 s(57.82%)p0.00(0.10%)d0.73(42.08%)	0.000041681	3.469561529 Hartree
54	RY*(8)C2 s(5.71%)p1.30(7.42%)d15.23(86.88%)	0.000010789	2.104668026 Hartree
55	RY*(9)C2 s(0.00%)p1.00(11.90%)d7.40(88.10%)	-0.000000000	1.681387118 Hartree
56	RY*(10)C2 s(41.57%)p0.00(0.02%)d1.41(58.41%)	0.000004641	3.004192746 Hartree
57	RY*(1)C3 s(0.43%)p99.99(92.48%)d16.46(7.09%)	0.004712528	1.249641517 Hartree
58	RY*(2)C3 s(0.00%)p1.00(98.17%)d0.02(1.83%)	0.002579510	0.719676128 Hartree
59	RY*(3)C3 s(0.00%)p1.00(0.86%)d99.99(99.14%)	0.000596411	1.917159974 Hartree
60	RY*(4)C3 s(0.00%)p1.00(87.27%)d0.15(12.73%)	0.000343334	0.749867389 Hartree
61	RY*(5)C3 s(94.51%)p0.00(0.04%)d0.06(5.45%)	0.000191796	1.074438567 Hartree
62	RY*(6)C3 s(0.00%)p1.00(1.88%)d52.29(98.12%)	0.000091012	2.328214341 Hartree
63	RY*(7)C3 s(57.82%)p0.00(0.10%)d0.73(42.08%)	0.000041681	3.469561528 Hartree
64	RY*(8)C3 s(5.71%)p1.30(7.42%)d15.23(86.88%)	0.000010789	2.104668026 Hartree
65	RY*(9)C3 s(0.00%)p1.00(11.90%)d7.40(88.10%)	-0.000000000	1.681387118 Hartree
66	RY*(10)C3 s(41.57%)p0.00(0.02%)d1.41(58.41%)	0.000004641	3.004192748 Hartree
67	RY*(1)C4 s(0.43%)p99.99(92.48%)d16.46(7.09%)	0.004712528	1.249641517 Hartree
68	RY*(2)C4 s(0.00%)p1.00(98.17%)d0.02(1.83%)	0.002579510	0.719676128 Hartree
69	RY*(3)C4 s(0.00%)p1.00(0.86%)d99.99(99.14%)	0.000596411	1.917159974 Hartree
70	RY*(4)C4 s(0.00%)p1.00(87.27%)d0.15(12.73%)	0.000343334	0.749867389 Hartree
71	RY*(5)C4 s(94.51%)p0.00(0.04%)d0.06(5.45%)	0.000191796	1.074438567 Hartree
72	RY*(6)C4 s(0.00%)p1.00(1.88%)d52.29(98.12%)	0.000091012	2.328214341 Hartree
73	RY*(7)C4 s(57.82%)p0.00(0.10%)d0.73(42.08%)	0.000041681	3.469561530 Hartree
74	RY*(8)C4 s(10.74%)p0.65(6.99%)d7.66(82.27%)	0.000010003	2.202338021 Hartree
75	RY*(9)C4 s(0.00%)p1.00(11.90%)d7.40(88.10%)	0.000000000	1.681387118 Hartree
76	RY*(10)C4 s(36.53%)p0.01(0.44%)d1.73(63.02%)	0.000005427	2.906522751 Hartree
77	RY*(1)C5 s(0.43%)p99.99(92.48%)d16.46(7.09%)	0.004712528	1.249641517 Hartree
78	RY*(2)C5 s(0.00%)p1.00(98.17%)d0.02(1.83%)	0.002579510	0.719676128 Hartree
79	RY*(3)C5 s(0.00%)p1.00(0.86%)d99.99(99.14%)	0.000596411	1.917159974 Hartree
80	RY*(4)C5 s(0.00%)p1.00(87.27%)d0.15(12.73%)	0.000343334	0.749867389 Hartree
81	RY*(5)C5 s(94.51%)p0.00(0.04%)d0.06(5.45%)	0.000191796	1.074438567 Hartree
82	RY*(6)C5 s(0.00%)p1.00(1.88%)d52.29(98.12%)	0.000091012	2.328214341 Hartree
83	RY*(7)C5 s(57.82%)p0.00(0.10%)d0.73(42.08%)	0.000041681	3.469561529 Hartree
84	RY*(8)C5 s(5.71%)p1.30(7.42%)d15.23(86.88%)	0.000010789	2.104668026 Hartree
85	RY*(9)C5 s(0.00%)p1.00(11.90%)d7.40(88.10%)	-0.000000000	1.681387118 Hartree
86	RY*(10)C5 s(41.57%)p0.00(0.02%)d1.41(58.41%)	0.000004641	3.004192747 Hartree
87	RY*(1)C6 s(0.43%)p99.99(92.48%)d16.46(7.09%)	0.004712528	1.249641517 Hartree
88	RY*(2)C6 s(0.00%)p1.00(98.17%)d0.02(1.83%)	0.002579510	0.719676128 Hartree
89	RY*(3)C6 s(0.00%)p1.00(0.86%)d99.99(99.14%)	0.000596411	1.917159974 Hartree
90	RY*(4)C6 s(0.00%)p1.00(87.27%)d0.15(12.73%)	0.000343334	0.749867389 Hartree
91	RY*(5)C6 s(94.51%)p0.00(0.04%)d0.06(5.45%)	0.000191796	1.074438567 Hartree
92	RY*(6)C6 s(0.00%)p1.00(1.88%)d52.29(98.12%)	0.000091012	2.328214342 Hartree
93	RY*(7)C6 s(57.82%)p0.00(0.10%)d0.73(42.08%)	0.000041681	3.469561528 Hartree
94	RY*(8)C6 s(5.71%)p1.30(7.42%)d15.23(86.88%)	0.000010789	2.104668026 Hartree
95	RY*(9)C6 s(0.00%)p1.00(11.90%)d7.40(88.10%)	-0.000000000	1.681387118 Hartree
96	RY*(10)C6 s(41.57%)p0.00(0.02%)d1.41(58.41%)	0.000004641	3.004192748 Hartree
97	RY*(1)H7 s(100.00%)	0.000795855	0.567264225 Hartree
98	RY*(1)H8 s(100.00%)	0.000795855	0.567264225 Hartree
99	RY*(1)H9 s(100.00%)	0.000795855	0.567264225 Hartree
100	RY*(1)H10 s(100.00%)	0.000795855	0.567264225 Hartree
101	RY*(1)H11 s(100.00%)	0.000795855	0.567264225 Hartree
102	RY*(1)H12 s(100.00%)	0.000795855	0.567264225 Hartree

Display Range		- / 102
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1733, 1734	1.983440813	-0.667589460 Hartree
2	BD(1)C1-C6	1735, 1736	1.983440813	-0.667589460 Hartree
3	BD(2)C1-C6	1737, 1738	1.665452357	-0.234551539 Hartree
4	BD(1)C1-H12	1739, 1740	1.984767214	-0.516143337 Hartree
5	BD(1)C2-C3	1741, 1742	1.983440812	-0.667589460 Hartree
6	BD(2)C2-C3	1743, 1744	1.665452357	-0.234551539 Hartree
7	BD(1)C2-H11	1745, 1746	1.984767213	-0.516143337 Hartree
8	BD(1)C3-C4	1747, 1748	1.983440813	-0.667589460 Hartree
9	BD(1)C3-H10	1749, 1750	1.984767214	-0.516143337 Hartree
10	BD(1)C4-C5	1751, 1752	1.983440812	-0.667589460 Hartree
11	BD(2)C4-C5	1753, 1754	1.665452357	-0.234551539 Hartree
12	BD(1)C4-H9	1755, 1756	1.984767213	-0.516143337 Hartree
13	BD(1)C5-C6	1757, 1758	1.983440812	-0.667589460 Hartree
14	BD(1)C5-H8	1759, 1760	1.984767214	-0.516143337 Hartree
15	BD(1)C6-H7	1761, 1762	1.984767213	-0.516143337 Hartree
16	CR(1)C1	1763	1.999149873	-10.055246477 Hartree
17	CR(1)C2	1764	1.999149873	-10.055246477 Hartree
18	CR(1)C3	1765	1.999149873	-10.055246477 Hartree
19	CR(1)C4	1766	1.999149873	-10.055246477 Hartree
20	CR(1)C5	1767	1.999149873	-10.055246477 Hartree
21	CR(1)C6	1768	1.999149873	-10.055246477 Hartree
22	RY*(1)C1	1769	0.004712528	1.249641517 Hartree
23	RY*(2)C1	1770	0.002579510	0.719676128 Hartree
24	RY*(3)C1	1771	0.000596411	1.917159974 Hartree
25	RY*(4)C1	1772	0.000343334	0.749867389 Hartree
26	RY*(5)C1	1773	0.000191796	1.074438567 Hartree
27	RY*(6)C1	1774	0.000091012	2.328214341 Hartree
28	RY*(7)C1	1775	0.000041681	3.469561529 Hartree
29	RY*(8)C1	1776	0.000010003	2.202338021 Hartree
30	RY*(9)C1	1777	-0.000000000	1.681387118 Hartree
31	RY*(10)C1	1778	0.000005427	2.906522752 Hartree
32	RY*(1)C2	1779	0.004712528	1.249641517 Hartree
33	RY*(2)C2	1780	0.002579510	0.719676128 Hartree
34	RY*(3)C2	1781	0.000596411	1.917159974 Hartree
35	RY*(4)C2	1782	0.000343334	0.749867389 Hartree
36	RY*(5)C2	1783	0.000191796	1.074438567 Hartree
37	RY*(6)C2	1784	0.000091012	2.328214341 Hartree
38	RY*(7)C2	1785	0.000041681	3.469561529 Hartree
39	RY*(8)C2	1786	0.000010789	2.104668026 Hartree
40	RY*(9)C2	1787	-0.000000000	1.681387118 Hartree
41	RY*(10)C2	1788	0.000004641	3.004192746 Hartree
42	RY*(1)C3	1789	0.004712528	1.249641517 Hartree
43	RY*(2)C3	1790	0.002579510	0.719676128 Hartree
44	RY*(3)C3	1791	0.000596411	1.917159974 Hartree
45	RY*(4)C3	1792	0.000343334	0.749867389 Hartree
46	RY*(5)C3	1793	0.000191796	1.074438567 Hartree
47	RY*(6)C3	1794	0.000091012	2.328214341 Hartree
48	RY*(7)C3	1795	0.000041681	3.469561528 Hartree
49	RY*(8)C3	1796	0.000010789	2.104668026 Hartree
50	RY*(9)C3	1797	-0.000000000	1.681387118 Hartree
51	RY*(10)C3	1798	0.000004641	3.004192748 Hartree
52	RY*(1)C4	1799	0.004712528	1.249641517 Hartree
53	RY*(2)C4	1800	0.002579510	0.719676128 Hartree
54	RY*(3)C4	1801	0.000596411	1.917159974 Hartree
55	RY*(4)C4	1802	0.000343334	0.749867389 Hartree
56	RY*(5)C4	1803	0.000191796	1.074438567 Hartree
57	RY*(6)C4	1804	0.000091012	2.328214341 Hartree
58	RY*(7)C4	1805	0.000041681	3.469561530 Hartree
59	RY*(8)C4	1806	0.000010003	2.202338021 Hartree
60	RY*(9)C4	1807	0.000000000	1.681387118 Hartree
61	RY*(10)C4	1808	0.000005427	2.906522751 Hartree
62	RY*(1)C5	1809	0.004712528	1.249641517 Hartree
63	RY*(2)C5	1810	0.002579510	0.719676128 Hartree
64	RY*(3)C5	1811	0.000596411	1.917159974 Hartree
65	RY*(4)C5	1812	0.000343334	0.749867389 Hartree
66	RY*(5)C5	1813	0.000191796	1.074438567 Hartree
67	RY*(6)C5	1814	0.000091012	2.328214341 Hartree
68	RY*(7)C5	1815	0.000041681	3.469561529 Hartree
69	RY*(8)C5	1816	0.000010789	2.104668026 Hartree
70	RY*(9)C5	1817	-0.000000000	1.681387118 Hartree
71	RY*(10)C5	1818	0.000004641	3.004192747 Hartree
72	RY*(1)C6	1819	0.004712528	1.249641517 Hartree
73	RY*(2)C6	1820	0.002579510	0.719676128 Hartree
74	RY*(3)C6	1821	0.000596411	1.917159974 Hartree
75	RY*(4)C6	1822	0.000343334	0.749867389 Hartree
76	RY*(5)C6	1823	0.000191796	1.074438567 Hartree
77	RY*(6)C6	1824	0.000091012	2.328214342 Hartree
78	RY*(7)C6	1825	0.000041681	3.469561528 Hartree
79	RY*(8)C6	1826	0.000010789	2.104668026 Hartree
80	RY*(9)C6	1827	-0.000000000	1.681387118 Hartree
81	RY*(10)C6	1828	0.000004641	3.004192748 Hartree
82	RY*(1)H7	1829	0.000795855	0.567264225 Hartree
83	RY*(1)H8	1830	0.000795855	0.567264225 Hartree
84	RY*(1)H9	1831	0.000795855	0.567264225 Hartree
85	RY*(1)H10	1832	0.000795855	0.567264225 Hartree
86	RY*(1)H11	1833	0.000795855	0.567264225 Hartree
87	RY*(1)H12	1834	0.000795855	0.567264225 Hartree
88	BD*(1)C1-C2		0.013702408	0.547220909 Hartree
89	BD*(1)C1-C6		0.013702408	0.547220909 Hartree
90	BD*(2)C1-C6		0.332668152	0.032235859 Hartree
91	BD*(1)C1-H12		0.010511880	0.476377618 Hartree
92	BD*(1)C2-C3		0.013702408	0.547220909 Hartree
93	BD*(2)C2-C3		0.332668152	0.032235859 Hartree
94	BD*(1)C2-H11		0.010511880	0.476377618 Hartree
95	BD*(1)C3-C4		0.013702408	0.547220909 Hartree
96	BD*(1)C3-H10		0.010511880	0.476377618 Hartree
97	BD*(1)C4-C5		0.013702408	0.547220909 Hartree
98	BD*(2)C4-C5		0.332668152	0.032235859 Hartree
99	BD*(1)C4-H9		0.010511880	0.476377618 Hartree
100	BD*(1)C5-C6		0.013702408	0.547220909 Hartree
101	BD*(1)C5-H8		0.010511880	0.476377618 Hartree
102	BD*(1)C6-H7		0.010511880	0.476377618 Hartree

THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900)