WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H12
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-197.771782103 Hartree
Dipole Moment	0.0544 Debye
Server	batch (116414)
CPU time	5.8 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	17.0235982	0.56784611306
b	1.9226305	0.06413205031
c	1.8250780	0.06087804917

Atom	Symbol	Charge
1	C	-0.441356
2	C	-0.246504
3	C	-0.238644
4	C	-0.246504
5	C	-0.441356
6	H	0.140921
7	H	0.140887
8	H	0.140887
9	H	0.129512
10	H	0.129512
11	H	0.125462
12	H	0.125462
13	H	0.129512
14	H	0.129512
15	H	0.140921
16	H	0.140887
17	H	0.140887

Display Range		- / 99
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-10.17593 Hartree
2	B2	2	-10.17593 Hartree
3	A1	2	-10.17353 Hartree
4	B2	2	-10.16997 Hartree
5	A1	2	-10.16997 Hartree
6	A1	2	-0.79445 Hartree
7	B2	2	-0.74439 Hartree
8	A1	2	-0.67043 Hartree
9	B2	2	-0.59444 Hartree
10	A1	2	-0.56993 Hartree
11	B1	2	-0.46921 Hartree
12	B2	2	-0.43143 Hartree
13	A2	2	-0.42658 Hartree
14	A1	2	-0.39732 Hartree
15	A1	2	-0.38996 Hartree
16	B1	2	-0.37278 Hartree
17	B2	2	-0.34859 Hartree
18	A2	2	-0.33157 Hartree
19	A1	2	-0.32168 Hartree
20	B1	2	-0.31734 Hartree
21	B2	2	-0.31077 Hartree
22	A1	0	0.09363 Hartree
23	B2	0	0.11117 Hartree
24	B1	0	0.12804 Hartree
25	A1	0	0.13573 Hartree
26	A1	0	0.15345 Hartree
27	A2	0	0.17480 Hartree
28	B2	0	0.17496 Hartree
29	A1	0	0.17884 Hartree
30	B1	0	0.19741 Hartree
31	B2	0	0.19907 Hartree
32	A2	0	0.19955 Hartree
33	B1	0	0.20552 Hartree
34	A1	0	0.22742 Hartree
35	B2	0	0.25601 Hartree
36	B2	0	0.27595 Hartree
37	A1	0	0.27619 Hartree
38	A1	0	0.49241 Hartree
39	B2	0	0.51476 Hartree
40	A1	0	0.51703 Hartree
41	A2	0	0.55154 Hartree
42	B1	0	0.55870 Hartree
43	B2	0	0.59262 Hartree
44	B1	0	0.60120 Hartree
45	B2	0	0.65242 Hartree
46	A1	0	0.65736 Hartree
47	A1	0	0.68596 Hartree
48	A2	0	0.72000 Hartree
49	A1	0	0.76359 Hartree
50	B2	0	0.78347 Hartree
51	B1	0	0.81332 Hartree
52	B1	0	0.85381 Hartree
53	A1	0	0.88302 Hartree
54	B2	0	0.89421 Hartree
55	A2	0	0.89930 Hartree
56	A1	0	0.91121 Hartree
57	B1	0	0.93048 Hartree
58	A2	0	0.93623 Hartree
59	A1	0	0.94618 Hartree
60	B2	0	0.95460 Hartree
61	B2	0	0.96366 Hartree
62	A1	0	0.97906 Hartree
63	B2	0	0.99167 Hartree
64	A1	0	1.01311 Hartree
65	B1	0	1.09395 Hartree
66	B2	0	1.32599 Hartree
67	A2	0	1.41759 Hartree
68	A1	0	1.42723 Hartree
69	A1	0	1.46046 Hartree
70	B2	0	1.49390 Hartree
71	B2	0	1.56467 Hartree
72	A1	0	1.70097 Hartree
73	B1	0	1.79635 Hartree
74	A1	0	1.81235 Hartree
75	B2	0	1.89988 Hartree
76	A2	0	1.91290 Hartree
77	A1	0	1.94178 Hartree
78	B2	0	1.97342 Hartree
79	B1	0	1.99359 Hartree
80	A1	0	2.00158 Hartree
81	B2	0	2.00980 Hartree
82	A2	0	2.09073 Hartree
83	A1	0	2.21275 Hartree
84	B1	0	2.22843 Hartree
85	B1	0	2.28230 Hartree
86	B2	0	2.31116 Hartree
87	A2	0	2.32575 Hartree
88	A2	0	2.39801 Hartree
89	A1	0	2.42657 Hartree
90	B1	0	2.42669 Hartree
91	A1	0	2.57535 Hartree
92	B2	0	2.58013 Hartree
93	A1	0	2.73677 Hartree
94	B2	0	2.78698 Hartree
95	A1	0	4.12088 Hartree
96	B2	0	4.21078 Hartree
97	A1	0	4.31745 Hartree
98	B2	0	4.41230 Hartree
99	A1	0	4.54000 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.67368
2	C	-0.45461
3	C	-0.45644
4	C	-0.45461
5	C	-0.67368
6	H	0.23204
7	H	0.22426
8	H	0.22426
9	H	0.22611
10	H	0.22611
11	H	0.22373
12	H	0.22373
13	H	0.22611
14	H	0.22611
15	H	0.23204
16	H	0.22426
17	H	0.22426

Display Range		- / 99
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997213	-10.169946860 Hartree
2	C1 Val(2s)	1.106235072	-0.176262850 Hartree
3	C1 Ryd(3s)	0.000280774	1.278836636 Hartree
4	C1 Ryd(4s)	0.000027598	4.254344516 Hartree
5	C1 Val(2p)	1.236101041	-0.070811256 Hartree
6	C1 Ryd(3p)	0.001032617	0.656545826 Hartree
7	C1 Val(2p)	1.133724183	-0.052737746 Hartree
8	C1 Ryd(3p)	0.001371896	0.634208371 Hartree
9	C1 Val(2p)	1.189477481	-0.061916572 Hartree
10	C1 Ryd(3p)	0.001192143	0.641425351 Hartree
11	C1 Ryd(3d)	0.000089914	1.821391772 Hartree
12	C1 Ryd(3d)	0.001621862	2.186243376 Hartree
13	C1 Ryd(3d)	0.001115211	2.217201529 Hartree
14	C1 Ryd(3d)	0.001322070	2.206404709 Hartree
15	C1 Ryd(3d)	0.000094945	1.805639043 Hartree
16	C2 Cor(1s)	1.999997166	-10.175900042 Hartree
17	C2 Val(2s)	1.040432636	-0.152707097 Hartree
18	C2 Ryd(3s)	0.000748092	1.386790725 Hartree
19	C2 Ryd(4s)	0.000041640	4.333448432 Hartree
20	C2 Val(2p)	1.233640004	-0.068380806 Hartree
21	C2 Ryd(3p)	0.002705578	0.810757630 Hartree
22	C2 Val(2p)	1.029705754	-0.031905764 Hartree
23	C2 Ryd(3p)	0.001471684	0.687118398 Hartree
24	C2 Val(2p)	1.140748671	-0.051725121 Hartree
25	C2 Ryd(3p)	0.001003537	0.653375165 Hartree
26	C2 Ryd(3d)	0.000200036	1.878650205 Hartree
27	C2 Ryd(3d)	0.001789417	2.204636551 Hartree
28	C2 Ryd(3d)	0.000766296	2.279039257 Hartree
29	C2 Ryd(3d)	0.001193709	2.247267989 Hartree
30	C2 Ryd(3d)	0.000169057	1.869748241 Hartree
31	C3 Cor(1s)	1.999997248	-10.173514203 Hartree
32	C3 Val(2s)	1.038466145	-0.148729128 Hartree
33	C3 Ryd(3s)	0.000915891	1.397106787 Hartree
34	C3 Ryd(4s)	0.000044140	4.321655389 Hartree
35	C3 Val(2p)	1.232645805	-0.068939494 Hartree
36	C3 Ryd(3p)	0.002760294	0.844283577 Hartree
37	C3 Val(2p)	1.032613705	-0.031884150 Hartree
38	C3 Ryd(3p)	0.002272599	0.747168119 Hartree
39	C3 Val(2p)	1.141334612	-0.050978208 Hartree
40	C3 Ryd(3p)	0.001237181	0.680405106 Hartree
41	C3 Ryd(3d)	0.000195013	1.885697264 Hartree
42	C3 Ryd(3d)	0.001816347	2.203678001 Hartree
43	C3 Ryd(3d)	0.000789900	2.281201986 Hartree
44	C3 Ryd(3d)	0.001172687	2.258300542 Hartree
45	C3 Ryd(3d)	0.000173522	1.872874048 Hartree
46	C4 Cor(1s)	1.999997166	-10.175900042 Hartree
47	C4 Val(2s)	1.040432636	-0.152707097 Hartree
48	C4 Ryd(3s)	0.000748092	1.386790725 Hartree
49	C4 Ryd(4s)	0.000041640	4.333448430 Hartree
50	C4 Val(2p)	1.233640004	-0.068380806 Hartree
51	C4 Ryd(3p)	0.002705578	0.810757630 Hartree
52	C4 Val(2p)	1.029705754	-0.031905764 Hartree
53	C4 Ryd(3p)	0.001471684	0.687118398 Hartree
54	C4 Val(2p)	1.140748671	-0.051725121 Hartree
55	C4 Ryd(3p)	0.001003537	0.653375165 Hartree
56	C4 Ryd(3d)	0.000200036	1.878650205 Hartree
57	C4 Ryd(3d)	0.001789417	2.204636551 Hartree
58	C4 Ryd(3d)	0.000766296	2.279039257 Hartree
59	C4 Ryd(3d)	0.001193709	2.247267989 Hartree
60	C4 Ryd(3d)	0.000169057	1.869748241 Hartree
61	C5 Cor(1s)	1.999997213	-10.169946860 Hartree
62	C5 Val(2s)	1.106235072	-0.176262850 Hartree
63	C5 Ryd(3s)	0.000280774	1.278836636 Hartree
64	C5 Ryd(4s)	0.000027598	4.254344515 Hartree
65	C5 Val(2p)	1.236101041	-0.070811256 Hartree
66	C5 Ryd(3p)	0.001032617	0.656545826 Hartree
67	C5 Val(2p)	1.133724183	-0.052737746 Hartree
68	C5 Ryd(3p)	0.001371896	0.634208371 Hartree
69	C5 Val(2p)	1.189477481	-0.061916572 Hartree
70	C5 Ryd(3p)	0.001192143	0.641425351 Hartree
71	C5 Ryd(3d)	0.000089914	1.821391772 Hartree
72	C5 Ryd(3d)	0.001621862	2.186243376 Hartree
73	C5 Ryd(3d)	0.001115211	2.217201529 Hartree
74	C5 Ryd(3d)	0.001322070	2.206404709 Hartree
75	C5 Ryd(3d)	0.000094945	1.805639043 Hartree
76	H6 Val(1s)	0.767165881	0.108449645 Hartree
77	H6 Ryd(2s)	0.000795469	0.662255874 Hartree
78	H7 Val(1s)	0.774676087	0.103828981 Hartree
79	H7 Ryd(2s)	0.001064445	0.675265117 Hartree
80	H8 Val(1s)	0.774676087	0.103828981 Hartree
81	H8 Ryd(2s)	0.001064445	0.675265117 Hartree
82	H9 Val(1s)	0.772247139	0.106818634 Hartree
83	H9 Ryd(2s)	0.001638288	0.681837397 Hartree
84	H10 Val(1s)	0.772247139	0.106818634 Hartree
85	H10 Ryd(2s)	0.001638288	0.681837397 Hartree
86	H11 Val(1s)	0.774487750	0.104135335 Hartree
87	H11 Ryd(2s)	0.001784144	0.690675396 Hartree
88	H12 Val(1s)	0.774487750	0.104135335 Hartree
89	H12 Ryd(2s)	0.001784144	0.690675396 Hartree
90	H13 Val(1s)	0.772247139	0.106818634 Hartree
91	H13 Ryd(2s)	0.001638288	0.681837397 Hartree
92	H14 Val(1s)	0.772247139	0.106818634 Hartree
93	H14 Ryd(2s)	0.001638288	0.681837397 Hartree
94	H15 Val(1s)	0.767165881	0.108449645 Hartree
95	H15 Ryd(2s)	0.000795469	0.662255874 Hartree
96	H16 Val(1s)	0.774676087	0.103828981 Hartree
97	H16 Ryd(2s)	0.001064445	0.675265117 Hartree
98	H17 Val(1s)	0.774676087	0.103828981 Hartree
99	H17 Ryd(2s)	0.001064445	0.675265117 Hartree

Display Range		- / 99
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997213	-10.169946860 Hartree
2	CR(1)C2 s(100.00%)	1.999997166	-10.175900042 Hartree
3	CR(1)C3 s(100.00%)	1.999997248	-10.173514203 Hartree
4	CR(1)C4 s(100.00%)	1.999997166	-10.175900042 Hartree
5	CR(1)C5 s(100.00%)	1.999997213	-10.169946860 Hartree
6	BD(1)C1(C2) 1s(28.86%)p2.46(71.09%)d0.00(0.05%)	0.992704337	-0.047657695 Hartree
7	BD(1)C2(C1) 2s(27.28%)p2.66(72.67%)d0.00(0.05%)	1.004029173	-0.050548636 Hartree
8	BD(1)C1(H15) 1s(23.90%)p3.18(76.01%)d0.00(0.09%)	1.228418829	-0.098584072 Hartree
9	BD(1)H15(C1) 15s(100.00%)	0.767165782	0.108659084 Hartree
10	BD(1)C1(H16) 1s(23.62%)p3.23(76.29%)d0.00(0.09%)	1.224541240	-0.099249260 Hartree
11	BD(1)H16(C1) 16s(100.00%)	0.774674770	0.104590656 Hartree
12	BD(1)C1(H17) 1s(23.62%)p3.23(76.29%)d0.00(0.09%)	1.224541240	-0.099249260 Hartree
13	BD(1)H17(C1) 17s(100.00%)	0.774674770	0.104590656 Hartree
14	BD(1)C2(C3) 2s(27.67%)p2.61(72.28%)d0.00(0.05%)	0.996737163	-0.045117450 Hartree
15	BD(1)C3(C2) 3s(27.71%)p2.61(72.24%)d0.00(0.05%)	1.001749827	-0.045593568 Hartree
16	BD(1)C2(H13) 2s(22.54%)p3.43(77.37%)d0.00(0.09%)	1.223969270	-0.095904591 Hartree
17	BD(1)H13(C2) 13s(100.00%)	0.772241320	0.108425263 Hartree
18	BD(1)C2(H14) 2s(22.54%)p3.43(77.37%)d0.00(0.09%)	1.223969270	-0.095904591 Hartree
19	BD(1)H14(C2) 14s(100.00%)	0.772241320	0.108425263 Hartree
20	BD(1)C3(C4) 3s(27.71%)p2.61(72.24%)d0.00(0.05%)	1.001749827	-0.045593568 Hartree
21	BD(1)C4(C3) 4s(27.67%)p2.61(72.28%)d0.00(0.05%)	0.996737163	-0.045117450 Hartree
22	BD(1)C3(H11) 3s(22.31%)p3.48(77.60%)d0.00(0.09%)	1.222676578	-0.096390131 Hartree
23	BD(1)H11(C3) 11s(100.00%)	0.774480159	0.105956049 Hartree
24	BD(1)C3(H12) 3s(22.31%)p3.48(77.60%)d0.00(0.09%)	1.222676578	-0.096390131 Hartree
25	BD(1)H12(C3) 12s(100.00%)	0.774480159	0.105956049 Hartree
26	BD(1)C4(C5) 4s(27.28%)p2.66(72.67%)d0.00(0.05%)	1.004029173	-0.050548636 Hartree
27	BD(1)C5(C4) 5s(28.86%)p2.46(71.09%)d0.00(0.05%)	0.992704337	-0.047657695 Hartree
28	BD(1)C4(H9) 4s(22.54%)p3.43(77.37%)d0.00(0.09%)	1.223969270	-0.095904591 Hartree
29	BD(1)H9(C4) 9s(100.00%)	0.772241320	0.108425263 Hartree
30	BD(1)C4(H10) 4s(22.54%)p3.43(77.37%)d0.00(0.09%)	1.223969270	-0.095904591 Hartree
31	BD(1)H10(C4) 10s(100.00%)	0.772241320	0.108425263 Hartree
32	BD(1)C5(H6) 5s(23.90%)p3.18(76.01%)d0.00(0.09%)	1.228418829	-0.098584072 Hartree
33	BD(1)H6(C5) 6s(100.00%)	0.767165782	0.108659084 Hartree
34	BD(1)C5(H7) 5s(23.62%)p3.23(76.29%)d0.00(0.09%)	1.224541240	-0.099249260 Hartree
35	BD(1)H7(C5) 7s(100.00%)	0.774674770	0.104590656 Hartree
36	BD(1)C5(H8) 5s(23.62%)p3.23(76.29%)d0.00(0.09%)	1.224541240	-0.099249260 Hartree
37	BD(1)H8(C5) 8s(100.00%)	0.774674770	0.104590656 Hartree
38	RY(1)C1 s(1.89%)p45.34(85.90%)d6.44(12.21%)	0.001975415	0.938221918 Hartree
39	RY(2)C1 s(0.00%)p1.00(79.26%)d0.26(20.74%)	0.001273409	0.996622658 Hartree
40	RY(3)C1 s(78.71%)p0.08(6.48%)d0.19(14.81%)	0.000139867	1.741835632 Hartree
41	RY(4)C1 s(10.50%)p8.39(88.07%)d0.14(1.43%)	0.000077858	0.681812705 Hartree
42	RY(5)C1 s(0.00%)p1.00(6.07%)d15.48(93.93%)	0.000008935	1.788983249 Hartree
43	RY(6)C1 s(13.90%)p0.74(10.33%)d5.45(75.77%)	0.000003967	1.772037240 Hartree
44	RY(7)C1 s(65.42%)p0.08(5.30%)d0.45(29.29%)	0.000001029	3.224790601 Hartree
45	RY(8)C1 s(0.00%)p1.00(14.79%)d5.76(85.21%)	0.000000510	1.873574083 Hartree
46	RY(9)C1 s(1.73%)p2.23(3.87%)d54.43(94.40%)	0.000000103	2.120976920 Hartree
47	RY(10)C1 s(27.86%)p0.01(0.24%)d2.58(71.91%)	0.000000066	2.546397984 Hartree
48	RY(1)C2 s(0.00%)p1.00(87.08%)d0.15(12.92%)	0.002794990	1.081519100 Hartree
49	RY(2)C2 s(9.86%)p8.00(78.88%)d1.14(11.27%)	0.001872652	0.984763630 Hartree
50	RY(3)C2 s(5.57%)p12.82(71.43%)d4.13(23.00%)	0.000818543	1.050218971 Hartree
51	RY(4)C2 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000200153	1.878198150 Hartree
52	RY(5)C2 s(39.66%)p0.13(5.11%)d1.39(55.23%)	0.000139356	2.395521945 Hartree
53	RY(6)C2 s(11.95%)p1.69(20.19%)d5.68(67.85%)	0.000052048	1.826981417 Hartree
54	RY(7)C2 s(56.51%)p0.31(17.69%)d0.46(25.80%)	0.000030026	1.532036579 Hartree
55	RY(8)C2 s(42.88%)p0.15(6.62%)d1.18(50.50%)	0.000002526	2.902563205 Hartree
56	RY(9)C2 s(33.54%)p0.01(0.27%)d1.97(66.20%)	0.000000053	2.752025313 Hartree
57	RY(10)C2 s(0.00%)p1.00(13.03%)d6.67(86.97%)	0.000000888	1.929760762 Hartree
58	RY(1)C3 s(0.00%)p1.00(87.41%)d0.14(12.59%)	0.002946798	1.107693989 Hartree
59	RY(2)C3 s(0.00%)p1.00(94.49%)d0.06(5.51%)	0.002359407	0.872755672 Hartree
60	RY(3)C3 s(24.84%)p2.46(61.03%)d0.57(14.13%)	0.001854981	1.088205336 Hartree
61	RY(4)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000195013	1.885697264 Hartree
62	RY(5)C3 s(34.35%)p0.01(0.40%)d1.90(65.25%)	0.000179185	2.346550735 Hartree
63	RY(6)C3 s(56.53%)p0.60(34.14%)d0.17(9.33%)	0.000029798	1.204068918 Hartree
64	RY(7)C3 s(0.00%)p1.00(5.57%)d16.94(94.43%)	0.000013286	2.151112582 Hartree
65	RY(8)C3 s(50.72%)p0.08(4.15%)d0.89(45.13%)	0.000006275	3.101364836 Hartree
66	RY(9)C3 s(0.00%)p1.00(12.72%)d6.86(87.28%)	0.000000257	1.935635292 Hartree
67	RY(10)C3 s(33.53%)p0.01(0.40%)d1.97(66.07%)	0.000000032	2.782722615 Hartree
68	RY(1)C4 s(0.00%)p1.00(87.08%)d0.15(12.92%)	0.002794990	1.081519100 Hartree
69	RY(2)C4 s(9.86%)p8.00(78.88%)d1.14(11.27%)	0.001872652	0.984763630 Hartree
70	RY(3)C4 s(5.57%)p12.82(71.43%)d4.13(23.00%)	0.000818543	1.050218971 Hartree
71	RY(4)C4 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000200153	1.878198150 Hartree
72	RY(5)C4 s(39.66%)p0.13(5.11%)d1.39(55.23%)	0.000139356	2.395521944 Hartree
73	RY(6)C4 s(11.95%)p1.69(20.19%)d5.68(67.85%)	0.000052048	1.826981417 Hartree
74	RY(7)C4 s(56.51%)p0.31(17.69%)d0.46(25.80%)	0.000030026	1.532036579 Hartree
75	RY(8)C4 s(42.88%)p0.15(6.62%)d1.18(50.50%)	0.000002526	2.902563203 Hartree
76	RY(9)C4 s(33.54%)p0.01(0.27%)d1.97(66.20%)	0.000000053	2.752025313 Hartree
77	RY(10)C4 s(0.00%)p1.00(13.03%)d6.67(86.97%)	0.000000888	1.929760762 Hartree
78	RY(1)C5 s(1.89%)p45.34(85.90%)d6.44(12.21%)	0.001975415	0.938221918 Hartree
79	RY(2)C5 s(0.00%)p1.00(79.26%)d0.26(20.74%)	0.001273409	0.996622658 Hartree
80	RY(3)C5 s(78.71%)p0.08(6.48%)d0.19(14.81%)	0.000139867	1.741835633 Hartree
81	RY(4)C5 s(10.50%)p8.39(88.07%)d0.14(1.43%)	0.000077858	0.681812705 Hartree
82	RY(5)C5 s(0.00%)p1.00(6.07%)d15.48(93.93%)	0.000008935	1.788983249 Hartree
83	RY(6)C5 s(13.90%)p0.74(10.33%)d5.45(75.77%)	0.000003967	1.772037242 Hartree
84	RY(7)C5 s(65.42%)p0.08(5.30%)d0.45(29.29%)	0.000001029	3.224790609 Hartree
85	RY(8)C5 s(0.00%)p1.00(14.79%)d5.76(85.21%)	0.000000510	1.873574083 Hartree
86	RY(9)C5 s(1.73%)p2.23(3.87%)d54.43(94.40%)	0.000000103	2.120976929 Hartree
87	RY(10)C5 s(27.86%)p0.01(0.24%)d2.58(71.91%)	0.000000066	2.546397965 Hartree
88	RY(1)H6 s(100.00%)	0.000795568	0.662046434 Hartree
89	RY(1)H7 s(100.00%)	0.001065762	0.674503443 Hartree
90	RY(1)H8 s(100.00%)	0.001065762	0.674503443 Hartree
91	RY(1)H9 s(100.00%)	0.001644106	0.680230768 Hartree
92	RY(1)H10 s(100.00%)	0.001644106	0.680230768 Hartree
93	RY(1)H11 s(100.00%)	0.001791734	0.688854683 Hartree
94	RY(1)H12 s(100.00%)	0.001791734	0.688854683 Hartree
95	RY(1)H13 s(100.00%)	0.001644106	0.680230768 Hartree
96	RY(1)H14 s(100.00%)	0.001644106	0.680230768 Hartree
97	RY(1)H15 s(100.00%)	0.000795568	0.662046434 Hartree
98	RY(1)H16 s(100.00%)	0.001065762	0.674503443 Hartree
99	RY(1)H17 s(100.00%)	0.001065762	0.674503443 Hartree

Display Range		- / 99
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	2531	1.999997213	-10.169946860 Hartree
2	CR(1)C2	2532	1.999997166	-10.175900042 Hartree
3	CR(1)C3	2533	1.999997248	-10.173514203 Hartree
4	CR(1)C4	2534	1.999997166	-10.175900042 Hartree
5	CR(1)C5	2535	1.999997213	-10.169946860 Hartree
6	BD(1)C1-C2	2536, 2537	1.990673255	-0.500702010 Hartree
7	BD(1)C1-H15	2538, 2539	1.990638159	-0.454527508 Hartree
8	BD(1)C1-H16	2540, 2541	1.991227231	-0.454047426 Hartree
9	BD(1)C1-H17	2542, 2543	1.991227231	-0.454047426 Hartree
10	BD(1)C2-C3	2544, 2545	1.985271530	-0.496616134 Hartree
11	BD(1)C2-H13	2546, 2547	1.981672388	-0.446949348 Hartree
12	BD(1)C2-H14	2548, 2549	1.981672388	-0.446949348 Hartree
13	BD(1)C3-C4	2550, 2551	1.985271530	-0.496616134 Hartree
14	BD(1)C3-H11	2552, 2553	1.981605458	-0.445794245 Hartree
15	BD(1)C3-H12	2554, 2555	1.981605458	-0.445794245 Hartree
16	BD(1)C4-C5	2556, 2557	1.990673255	-0.500702010 Hartree
17	BD(1)C4-H9	2558, 2559	1.981672388	-0.446949348 Hartree
18	BD(1)C4-H10	2560, 2561	1.981672388	-0.446949348 Hartree
19	BD(1)C5-H6	2562, 2563	1.990638159	-0.454527508 Hartree
20	BD(1)C5-H7	2564, 2565	1.991227231	-0.454047426 Hartree
21	BD(1)C5-H8	2566, 2567	1.991227231	-0.454047426 Hartree
22	BD*(1)C1-C2		0.006060255	0.402495679 Hartree
23	BD*(1)C1-H15		0.004946452	0.464602521 Hartree
24	BD*(1)C1-H16		0.007988778	0.459388822 Hartree
25	BD*(1)C1-H17		0.007988778	0.459388822 Hartree
26	BD*(1)C2-C3		0.013215460	0.405905116 Hartree
27	BD*(1)C2-H13		0.014538202	0.459470020 Hartree
28	BD*(1)C2-H14		0.014538202	0.459470020 Hartree
29	BD*(1)C3-C4		0.013215460	0.405905116 Hartree
30	BD*(1)C3-H11		0.015551278	0.455360163 Hartree
31	BD*(1)C3-H12		0.015551278	0.455360163 Hartree
32	BD*(1)C4-C5		0.006060255	0.402495679 Hartree
33	BD*(1)C4-H9		0.014538202	0.459470020 Hartree
34	BD*(1)C4-H10		0.014538202	0.459470020 Hartree
35	BD*(1)C5-H6		0.004946452	0.464602521 Hartree
36	BD*(1)C5-H7		0.007988778	0.459388822 Hartree
37	BD*(1)C5-H8		0.007988778	0.459388822 Hartree
38	RY(1)C1	2568	0.001975415	0.938221918 Hartree
39	RY(2)C1	2569	0.001273409	0.996622658 Hartree
40	RY(3)C1	2570	0.000139867	1.741835632 Hartree
41	RY(4)C1	2571	0.000077858	0.681812705 Hartree
42	RY(5)C1	2572	0.000008935	1.788983249 Hartree
43	RY(6)C1	2573	0.000003967	1.772037240 Hartree
44	RY(7)C1	2574	0.000001029	3.224790601 Hartree
45	RY(8)C1	2575	0.000000510	1.873574083 Hartree
46	RY(9)C1	2576	0.000000103	2.120976920 Hartree
47	RY(10)C1	2577	0.000000066	2.546397984 Hartree
48	RY(1)C2	2578	0.002794990	1.081519100 Hartree
49	RY(2)C2	2579	0.001872652	0.984763630 Hartree
50	RY(3)C2	2580	0.000818543	1.050218971 Hartree
51	RY(4)C2	2581	0.000200153	1.878198150 Hartree
52	RY(5)C2	2582	0.000139356	2.395521945 Hartree
53	RY(6)C2	2583	0.000052048	1.826981417 Hartree
54	RY(7)C2	2584	0.000030026	1.532036579 Hartree
55	RY(8)C2	2585	0.000002526	2.902563205 Hartree
56	RY(9)C2	2586	0.000000053	2.752025313 Hartree
57	RY(10)C2	2587	0.000000888	1.929760762 Hartree
58	RY(1)C3	2588	0.002946798	1.107693989 Hartree
59	RY(2)C3	2589	0.002359407	0.872755672 Hartree
60	RY(3)C3	2590	0.001854981	1.088205336 Hartree
61	RY(4)C3	2591	0.000195013	1.885697264 Hartree
62	RY(5)C3	2592	0.000179185	2.346550735 Hartree
63	RY(6)C3	2593	0.000029798	1.204068918 Hartree
64	RY(7)C3	2594	0.000013286	2.151112582 Hartree
65	RY(8)C3	2595	0.000006275	3.101364836 Hartree
66	RY(9)C3	2596	0.000000257	1.935635292 Hartree
67	RY(10)C3	2597	0.000000032	2.782722615 Hartree
68	RY(1)C4	2598	0.002794990	1.081519100 Hartree
69	RY(2)C4	2599	0.001872652	0.984763630 Hartree
70	RY(3)C4	2600	0.000818543	1.050218971 Hartree
71	RY(4)C4	2601	0.000200153	1.878198150 Hartree
72	RY(5)C4	2602	0.000139356	2.395521944 Hartree
73	RY(6)C4	2603	0.000052048	1.826981417 Hartree
74	RY(7)C4	2604	0.000030026	1.532036579 Hartree
75	RY(8)C4	2605	0.000002526	2.902563203 Hartree
76	RY(9)C4	2606	0.000000053	2.752025313 Hartree
77	RY(10)C4	2607	0.000000888	1.929760762 Hartree
78	RY(1)C5	2608	0.001975415	0.938221918 Hartree
79	RY(2)C5	2609	0.001273409	0.996622658 Hartree
80	RY(3)C5	2610	0.000139867	1.741835633 Hartree
81	RY(4)C5	2611	0.000077858	0.681812705 Hartree
82	RY(5)C5	2612	0.000008935	1.788983249 Hartree
83	RY(6)C5	2613	0.000003967	1.772037242 Hartree
84	RY(7)C5	2614	0.000001029	3.224790609 Hartree
85	RY(8)C5	2615	0.000000510	1.873574083 Hartree
86	RY(9)C5	2616	0.000000103	2.120976929 Hartree
87	RY(10)C5	2617	0.000000066	2.546397965 Hartree
88	RY(1)H6	2618	0.000795568	0.662046434 Hartree
89	RY(1)H7	2619	0.001065762	0.674503443 Hartree
90	RY(1)H8	2620	0.001065762	0.674503443 Hartree
91	RY(1)H9	2621	0.001644106	0.680230768 Hartree
92	RY(1)H10	2622	0.001644106	0.680230768 Hartree
93	RY(1)H11	2623	0.001791734	0.688854683 Hartree
94	RY(1)H12	2624	0.001791734	0.688854683 Hartree
95	RY(1)H13	2625	0.001644106	0.680230768 Hartree
96	RY(1)H14	2626	0.001644106	0.680230768 Hartree
97	RY(1)H15	2627	0.000795568	0.662046434 Hartree
98	RY(1)H16	2628	0.001065762	0.674503443 Hartree
99	RY(1)H17	2629	0.001065762	0.674503443 Hartree

WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON.