WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H10
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-234.648296508 Hartree
Dipole Moment	0.2279 Debye
Server	batch (126884)
CPU time	43.8 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.262932
2	C	-0.294094
3	C	-0.105489
4	C	-0.105489
5	C	-0.294094
6	C	-0.262932
7	H	0.129326
8	H	0.135286
9	H	0.142299
10	H	0.138567
11	H	0.117037
12	H	0.117037
13	H	0.142299
14	H	0.138567
15	H	0.135286
16	H	0.129326

Molecular Orbitals

Display Range		- / 110
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.17980 Hartree
2	-	2	-10.17980 Hartree
3	-	2	-10.17648 Hartree
4	-	2	-10.17627 Hartree
5	-	2	-10.17487 Hartree
6	-	2	-10.17402 Hartree
7	-	2	-0.82297 Hartree
8	-	2	-0.73360 Hartree
9	-	2	-0.73189 Hartree
10	-	2	-0.61242 Hartree
11	-	2	-0.59191 Hartree
12	-	2	-0.50415 Hartree
13	-	2	-0.48523 Hartree
14	-	2	-0.44098 Hartree
15	-	2	-0.41966 Hartree
16	-	2	-0.39998 Hartree
17	-	2	-0.38139 Hartree
18	-	2	-0.37420 Hartree
19	-	2	-0.37184 Hartree
20	-	2	-0.32253 Hartree
21	-	2	-0.31092 Hartree
22	-	2	-0.29925 Hartree
23	-	2	-0.23345 Hartree
24	-	0	0.03416 Hartree
25	-	0	0.09209 Hartree
26	-	0	0.13075 Hartree
27	-	0	0.13702 Hartree
28	-	0	0.14142 Hartree
29	-	0	0.16813 Hartree
30	-	0	0.16904 Hartree
31	-	0	0.17235 Hartree
32	-	0	0.18761 Hartree
33	-	0	0.19558 Hartree
34	-	0	0.20064 Hartree
35	-	0	0.24036 Hartree
36	-	0	0.24089 Hartree
37	-	0	0.26102 Hartree
38	-	0	0.26508 Hartree
39	-	0	0.34491 Hartree
40	-	0	0.44035 Hartree
41	-	0	0.50302 Hartree
42	-	0	0.52602 Hartree
43	-	0	0.54487 Hartree
44	-	0	0.56714 Hartree
45	-	0	0.58092 Hartree
46	-	0	0.59611 Hartree
47	-	0	0.62308 Hartree
48	-	0	0.63177 Hartree
49	-	0	0.65794 Hartree
50	-	0	0.67600 Hartree
51	-	0	0.67846 Hartree
52	-	0	0.72330 Hartree
53	-	0	0.73305 Hartree
54	-	0	0.78613 Hartree
55	-	0	0.81930 Hartree
56	-	0	0.83186 Hartree
57	-	0	0.85699 Hartree
58	-	0	0.86079 Hartree
59	-	0	0.87094 Hartree
60	-	0	0.89932 Hartree
61	-	0	0.90840 Hartree
62	-	0	0.91590 Hartree
63	-	0	0.93452 Hartree
64	-	0	0.95806 Hartree
65	-	0	0.96275 Hartree
66	-	0	0.96778 Hartree
67	-	0	1.00808 Hartree
68	-	0	1.10223 Hartree
69	-	0	1.12363 Hartree
70	-	0	1.19910 Hartree
71	-	0	1.27346 Hartree
72	-	0	1.43148 Hartree
73	-	0	1.43578 Hartree
74	-	0	1.47264 Hartree
75	-	0	1.53208 Hartree
76	-	0	1.63040 Hartree
77	-	0	1.64307 Hartree
78	-	0	1.69932 Hartree
79	-	0	1.73195 Hartree
80	-	0	1.82083 Hartree
81	-	0	1.85073 Hartree
82	-	0	1.90257 Hartree
83	-	0	1.91616 Hartree
84	-	0	1.94260 Hartree
85	-	0	1.95888 Hartree
86	-	0	1.97488 Hartree
87	-	0	2.02515 Hartree
88	-	0	2.10810 Hartree
89	-	0	2.14611 Hartree
90	-	0	2.17251 Hartree
91	-	0	2.18068 Hartree
92	-	0	2.28862 Hartree
93	-	0	2.35822 Hartree
94	-	0	2.36032 Hartree
95	-	0	2.39004 Hartree
96	-	0	2.40653 Hartree
97	-	0	2.48315 Hartree
98	-	0	2.52731 Hartree
99	-	0	2.56680 Hartree
100	-	0	2.58078 Hartree
101	-	0	2.68206 Hartree
102	-	0	2.69286 Hartree
103	-	0	2.88611 Hartree
104	-	0	3.01630 Hartree
105	-	0	4.11988 Hartree
106	-	0	4.19896 Hartree
107	-	0	4.22267 Hartree
108	-	0	4.41244 Hartree
109	-	0	4.47969 Hartree
110	-	0	4.58998 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.45801
2	C	-0.48659
3	C	-0.23231
4	C	-0.23231
5	C	-0.48659
6	C	-0.45801
7	H	0.23789
8	H	0.22872
9	H	0.23821
10	H	0.24343
11	H	0.22867
12	H	0.22867
13	H	0.23821
14	H	0.24343
15	H	0.22872
16	H	0.23789

Natural Atomic Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997156	-10.176355864 Hartree
2	C1 Val(2s)	1.038742480	-0.151615410 Hartree
3	C1 Ryd(3s)	0.000547037	1.437734681 Hartree
4	C1 Ryd(4s)	0.000038663	4.299504371 Hartree
5	C1 Val(2p)	1.201606813	-0.064561197 Hartree
6	C1 Ryd(3p)	0.002161190	0.764892225 Hartree
7	C1 Val(2p)	1.067178812	-0.040438834 Hartree
8	C1 Ryd(3p)	0.001921085	0.675821785 Hartree
9	C1 Val(2p)	1.138953834	-0.053653861 Hartree
10	C1 Ryd(3p)	0.002803426	0.752989683 Hartree
11	C1 Ryd(3d)	0.000411832	2.008820037 Hartree
12	C1 Ryd(3d)	0.000399080	1.981704453 Hartree
13	C1 Ryd(3d)	0.000965877	2.146690624 Hartree
14	C1 Ryd(3d)	0.001270228	2.200586837 Hartree
15	C1 Ryd(3d)	0.001014752	2.151990588 Hartree
16	C2 Cor(1s)	1.999997143	-10.179773172 Hartree
17	C2 Val(2s)	1.041289162	-0.150403850 Hartree
18	C2 Ryd(3s)	0.000470261	1.435489458 Hartree
19	C2 Ryd(4s)	0.000039976	4.324217722 Hartree
20	C2 Val(2p)	1.220785979	-0.071447420 Hartree
21	C2 Ryd(3p)	0.001707674	0.783462463 Hartree
22	C2 Val(2p)	1.167742745	-0.058825158 Hartree
23	C2 Ryd(3p)	0.002524091	0.695165911 Hartree
24	C2 Val(2p)	1.046272653	-0.035133015 Hartree
25	C2 Ryd(3p)	0.001605277	0.656949285 Hartree
26	C2 Ryd(3d)	0.000999745	2.099471500 Hartree
27	C2 Ryd(3d)	0.000441877	1.951034927 Hartree
28	C2 Ryd(3d)	0.000738642	2.245250494 Hartree
29	C2 Ryd(3d)	0.000993694	2.081546258 Hartree
30	C2 Ryd(3d)	0.000981956	2.181581153 Hartree
31	C3 Cor(1s)	1.999997919	-10.174428337 Hartree
32	C3 Val(2s)	0.969508893	-0.084735207 Hartree
33	C3 Ryd(3s)	0.000811167	1.044581098 Hartree
34	C3 Ryd(4s)	0.000059472	4.223467048 Hartree
35	C3 Val(2p)	1.013181928	-0.082838561 Hartree
36	C3 Ryd(3p)	0.002053957	0.642842280 Hartree
37	C3 Val(2p)	1.105491126	0.008072483 Hartree
38	C3 Ryd(3p)	0.003373600	0.703628693 Hartree
39	C3 Val(2p)	1.129918859	-0.020585221 Hartree
40	C3 Ryd(3p)	0.004247882	1.029354482 Hartree
41	C3 Ryd(3d)	0.000825331	2.018259396 Hartree
42	C3 Ryd(3d)	0.000125994	1.867266879 Hartree
43	C3 Ryd(3d)	0.000987252	2.312579215 Hartree
44	C3 Ryd(3d)	0.000762735	2.297182167 Hartree
45	C3 Ryd(3d)	0.000964324	2.220224728 Hartree
46	C4 Cor(1s)	1.999997919	-10.174428337 Hartree
47	C4 Val(2s)	0.969508893	-0.084735207 Hartree
48	C4 Ryd(3s)	0.000811167	1.044581098 Hartree
49	C4 Ryd(4s)	0.000059472	4.223467048 Hartree
50	C4 Val(2p)	1.013181928	-0.082838561 Hartree
51	C4 Ryd(3p)	0.002053957	0.642842280 Hartree
52	C4 Val(2p)	1.105491126	0.008072483 Hartree
53	C4 Ryd(3p)	0.003373600	0.703628693 Hartree
54	C4 Val(2p)	1.129918859	-0.020585221 Hartree
55	C4 Ryd(3p)	0.004247882	1.029354482 Hartree
56	C4 Ryd(3d)	0.000825331	2.018259396 Hartree
57	C4 Ryd(3d)	0.000125994	1.867266879 Hartree
58	C4 Ryd(3d)	0.000987252	2.312579215 Hartree
59	C4 Ryd(3d)	0.000762735	2.297182167 Hartree
60	C4 Ryd(3d)	0.000964324	2.220224728 Hartree
61	C5 Cor(1s)	1.999997143	-10.179773172 Hartree
62	C5 Val(2s)	1.041289162	-0.150403850 Hartree
63	C5 Ryd(3s)	0.000470261	1.435489458 Hartree
64	C5 Ryd(4s)	0.000039976	4.324217722 Hartree
65	C5 Val(2p)	1.220785979	-0.071447420 Hartree
66	C5 Ryd(3p)	0.001707674	0.783462463 Hartree
67	C5 Val(2p)	1.167742745	-0.058825158 Hartree
68	C5 Ryd(3p)	0.002524091	0.695165911 Hartree
69	C5 Val(2p)	1.046272653	-0.035133015 Hartree
70	C5 Ryd(3p)	0.001605277	0.656949285 Hartree
71	C5 Ryd(3d)	0.000999745	2.099471500 Hartree
72	C5 Ryd(3d)	0.000441877	1.951034927 Hartree
73	C5 Ryd(3d)	0.000738642	2.245250494 Hartree
74	C5 Ryd(3d)	0.000993694	2.081546258 Hartree
75	C5 Ryd(3d)	0.000981956	2.181581153 Hartree
76	C6 Cor(1s)	1.999997156	-10.176355864 Hartree
77	C6 Val(2s)	1.038742480	-0.151615410 Hartree
78	C6 Ryd(3s)	0.000547037	1.437734681 Hartree
79	C6 Ryd(4s)	0.000038663	4.299504371 Hartree
80	C6 Val(2p)	1.201606813	-0.064561197 Hartree
81	C6 Ryd(3p)	0.002161190	0.764892225 Hartree
82	C6 Val(2p)	1.067178812	-0.040438834 Hartree
83	C6 Ryd(3p)	0.001921085	0.675821785 Hartree
84	C6 Val(2p)	1.138953834	-0.053653861 Hartree
85	C6 Ryd(3p)	0.002803426	0.752989683 Hartree
86	C6 Ryd(3d)	0.000411832	2.008820037 Hartree
87	C6 Ryd(3d)	0.000399080	1.981704453 Hartree
88	C6 Ryd(3d)	0.000965877	2.146690624 Hartree
89	C6 Ryd(3d)	0.001270228	2.200586837 Hartree
90	C6 Ryd(3d)	0.001014752	2.151990588 Hartree
91	H7 Val(1s)	0.760893493	0.114235026 Hartree
92	H7 Ryd(2s)	0.001216865	0.659620363 Hartree
93	H8 Val(1s)	0.769581553	0.107760874 Hartree
94	H8 Ryd(2s)	0.001702452	0.680038619 Hartree
95	H9 Val(1s)	0.760188349	0.102567128 Hartree
96	H9 Ryd(2s)	0.001602436	0.677561497 Hartree
97	H10 Val(1s)	0.755350774	0.108657771 Hartree
98	H10 Ryd(2s)	0.001220789	0.665601924 Hartree
99	H11 Val(1s)	0.770259462	0.113238399 Hartree
100	H11 Ryd(2s)	0.001070250	0.614837015 Hartree
101	H12 Val(1s)	0.770259462	0.113238399 Hartree
102	H12 Ryd(2s)	0.001070250	0.614837015 Hartree
103	H13 Val(1s)	0.760188349	0.102567128 Hartree
104	H13 Ryd(2s)	0.001602436	0.677561497 Hartree
105	H14 Val(1s)	0.755350774	0.108657771 Hartree
106	H14 Ryd(2s)	0.001220789	0.665601924 Hartree
107	H15 Val(1s)	0.769581553	0.107760874 Hartree
108	H15 Ryd(2s)	0.001702452	0.680038619 Hartree
109	H16 Val(1s)	0.760893493	0.114235026 Hartree
110	H16 Ryd(2s)	0.001216865	0.659620363 Hartree

Natural Hybrid Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997156	-10.176355864 Hartree
2	CR(1)C2 s(100.00%)	1.999997143	-10.179773172 Hartree
3	CR(1)C3 s(100.00%)	1.999997919	-10.174428337 Hartree
4	CR(1)C4 s(100.00%)	1.999997919	-10.174428337 Hartree
5	CR(1)C5 s(100.00%)	1.999997143	-10.179773172 Hartree
6	CR(1)C6 s(100.00%)	1.999997156	-10.176355864 Hartree
7	BD(1)C1(C2) 1s(26.83%)p2.73(73.12%)d0.00(0.05%)	0.991465189	-0.048611053 Hartree
8	BD(1)C2(C1) 2s(27.49%)p2.64(72.46%)d0.00(0.05%)	1.005895880	-0.052693423 Hartree
9	BD(1)C1(C6) 1s(27.07%)p2.69(72.88%)d0.00(0.05%)	1.000679215	-0.050410837 Hartree
10	BD(1)C6(C1) 6s(27.07%)p2.69(72.88%)d0.00(0.05%)	1.000679215	-0.050410837 Hartree
11	BD(1)C1(H15) 1s(22.59%)p3.42(77.32%)d0.00(0.09%)	1.226772851	-0.097758291 Hartree
12	BD(1)H15(C1) 15s(100.00%)	0.769575222	0.109437307 Hartree
13	BD(1)C1(H16) 1s(23.46%)p3.26(76.45%)d0.00(0.09%)	1.232872968	-0.097244366 Hartree
14	BD(1)H16(C1) 16s(100.00%)	0.760891515	0.115177870 Hartree
15	BD(1)C2(C3) 2s(27.36%)p2.65(72.58%)d0.00(0.06%)	1.012018104	-0.042830196 Hartree
16	BD(1)C3(C2) 3s(32.51%)p2.07(67.43%)d0.00(0.06%)	0.988505131	-0.030255574 Hartree
17	BD(1)C2(H13) 2s(22.30%)p3.48(77.62%)d0.00(0.09%)	1.229536360	-0.103142606 Hartree
18	BD(1)H13(C2) 13s(100.00%)	0.760180630	0.104426881 Hartree
19	BD(1)C2(H14) 2s(22.83%)p3.38(77.09%)d0.00(0.08%)	1.233125960	-0.101081461 Hartree
20	BD(1)H14(C2) 14s(100.00%)	0.755347989	0.109781273 Hartree
21	BD(1)C3(C4) 3s(38.90%)p1.57(61.04%)d0.00(0.07%)	0.999728995	0.049634104 Hartree
22	BD(1)C4(C3) 4s(38.90%)p1.57(61.04%)d0.00(0.07%)	0.999728995	0.049634104 Hartree
23	BD(2)C3(C4) 3s(0.00%)p1.00(99.92%)d0.00(0.07%)	1.011010395	-0.087876316 Hartree
24	BD(2)C4(C3) 4s(0.00%)p1.00(99.92%)d0.00(0.07%)	1.011010395	-0.087876316 Hartree
25	BD(1)C3(H12) 3s(28.52%)p2.50(71.40%)d0.00(0.08%)	1.225141714	-0.094975832 Hartree
26	BD(1)H12(C3) 12s(100.00%)	0.770257231	0.114176272 Hartree
27	BD(1)C4(C5) 4s(32.51%)p2.07(67.43%)d0.00(0.06%)	0.988505131	-0.030255574 Hartree
28	BD(1)C5(C4) 5s(27.36%)p2.65(72.58%)d0.00(0.06%)	1.012018104	-0.042830196 Hartree
29	BD(1)C4(H11) 4s(28.52%)p2.50(71.40%)d0.00(0.08%)	1.225141714	-0.094975832 Hartree
30	BD(1)H11(C4) 11s(100.00%)	0.770257231	0.114176272 Hartree
31	BD(1)C5(C6) 5s(27.49%)p2.64(72.46%)d0.00(0.05%)	1.005895880	-0.052693423 Hartree
32	BD(1)C6(C5) 6s(26.83%)p2.73(73.12%)d0.00(0.05%)	0.991465189	-0.048611053 Hartree
33	BD(1)C5(H9) 5s(22.30%)p3.48(77.62%)d0.00(0.09%)	1.229536360	-0.103142606 Hartree
34	BD(1)H9(C5) 9s(100.00%)	0.760180630	0.104426881 Hartree
35	BD(1)C5(H10) 5s(22.83%)p3.38(77.09%)d0.00(0.08%)	1.233125960	-0.101081461 Hartree
36	BD(1)H10(C5) 10s(100.00%)	0.755347989	0.109781273 Hartree
37	BD(1)C6(H7) 6s(23.46%)p3.26(76.45%)d0.00(0.09%)	1.232872968	-0.097244366 Hartree
38	BD(1)H7(C6) 7s(100.00%)	0.760891515	0.115177870 Hartree
39	BD(1)C6(H8) 6s(22.59%)p3.42(77.32%)d0.00(0.09%)	1.226772851	-0.097758291 Hartree
40	BD(1)H8(C6) 8s(100.00%)	0.769575222	0.109437307 Hartree
41	RY(1)C1 s(2.14%)p42.22(90.23%)d3.57(7.64%)	0.003618943	1.112373682 Hartree
42	RY(2)C1 s(3.83%)p18.62(71.32%)d6.49(24.85%)	0.001223994	1.043617034 Hartree
43	RY(3)C1 s(0.16%)p99.99(90.64%)d56.66(9.20%)	0.000691735	0.793881161 Hartree
44	RY(4)C1 s(76.92%)p0.08(5.93%)d0.22(17.15%)	0.000305946	1.685104909 Hartree
45	RY(5)C1 s(2.13%)p0.84(1.79%)d45.04(96.08%)	0.000198010	1.894985480 Hartree
46	RY(6)C1 s(8.42%)p1.01(8.54%)d9.86(83.04%)	0.000094845	2.197281284 Hartree
47	RY(7)C1 s(9.71%)p1.53(14.86%)d7.77(75.44%)	0.000079280	2.143682106 Hartree
48	RY(8)C1 s(3.05%)p0.21(0.63%)d31.59(96.32%)	0.000006921	2.011746148 Hartree
49	RY(9)C1 s(18.02%)p0.62(11.24%)d3.93(70.74%)	0.000004460	1.963598724 Hartree
50	RY(10)C1 s(75.67%)p0.07(5.06%)d0.25(19.27%)	0.000000752	3.558220000 Hartree
51	RY(1)C2 s(1.14%)p78.08(89.25%)d8.40(9.61%)	0.002866321	1.000027135 Hartree
52	RY(2)C2 s(1.81%)p42.02(75.94%)d12.32(22.26%)	0.001475038	1.060106424 Hartree
53	RY(3)C2 s(2.65%)p33.45(88.80%)d3.22(8.55%)	0.000957718	0.809566792 Hartree
54	RY(4)C2 s(7.06%)p0.17(1.22%)d13.00(91.73%)	0.000407226	1.936605441 Hartree
55	RY(5)C2 s(76.35%)p0.03(2.18%)d0.28(21.47%)	0.000219954	1.835587119 Hartree
56	RY(6)C2 s(9.26%)p0.62(5.72%)d9.19(85.02%)	0.000068156	2.276542309 Hartree
57	RY(7)C2 s(66.46%)p0.11(7.41%)d0.39(26.13%)	0.000010456	3.182946291 Hartree
58	RY(8)C2 s(7.60%)p0.05(0.36%)d12.11(92.03%)	0.000006559	2.213907771 Hartree
59	RY(9)C2 s(12.37%)p1.20(14.81%)d5.89(72.82%)	0.000004965	2.142832002 Hartree
60	RY(10)C2 s(15.32%)p0.95(14.56%)d4.58(70.12%)	0.000001033	1.979986129 Hartree
61	RY(1)C3 s(0.02%)p99.99(91.02%)d99.99(8.95%)	0.004083408	1.232835116 Hartree
62	RY(2)C3 s(6.27%)p13.42(84.21%)d1.52(9.51%)	0.001722142	0.794690204 Hartree
63	RY(3)C3 s(2.69%)p33.35(89.63%)d2.86(7.68%)	0.001609975	0.770662213 Hartree
64	RY(4)C3 s(76.81%)p0.07(5.10%)d0.24(18.09%)	0.000278952	1.413536527 Hartree
65	RY(5)C3 s(19.01%)p0.15(2.79%)d4.11(78.20%)	0.000161751	2.264701107 Hartree
66	RY(6)C3 s(1.19%)p10.35(12.34%)d72.54(86.47%)	0.000044318	1.819477174 Hartree
67	RY(7)C3 s(31.73%)p0.20(6.32%)d1.95(61.95%)	0.000015640	2.747956809 Hartree
68	RY(8)C3 s(31.28%)p0.10(3.00%)d2.10(65.72%)	0.000007126	2.520543590 Hartree
69	RY(9)C3 s(12.42%)p0.26(3.23%)d6.79(84.35%)	0.000002287	2.326114533 Hartree
70	RY(10)C3 s(18.64%)p0.14(2.57%)d4.23(78.78%)	0.000000682	2.452255824 Hartree
71	RY(1)C4 s(0.02%)p99.99(91.02%)d99.99(8.95%)	0.004083408	1.232835116 Hartree
72	RY(2)C4 s(6.27%)p13.42(84.21%)d1.52(9.51%)	0.001722142	0.794690204 Hartree
73	RY(3)C4 s(2.69%)p33.35(89.63%)d2.86(7.68%)	0.001609975	0.770662213 Hartree
74	RY(4)C4 s(76.81%)p0.07(5.10%)d0.24(18.09%)	0.000278952	1.413536527 Hartree
75	RY(5)C4 s(19.01%)p0.15(2.79%)d4.11(78.20%)	0.000161751	2.264701107 Hartree
76	RY(6)C4 s(1.19%)p10.35(12.34%)d72.54(86.47%)	0.000044318	1.819477174 Hartree
77	RY(7)C4 s(31.73%)p0.20(6.32%)d1.95(61.95%)	0.000015640	2.747956809 Hartree
78	RY(8)C4 s(31.28%)p0.10(3.00%)d2.10(65.72%)	0.000007126	2.520543590 Hartree
79	RY(9)C4 s(12.42%)p0.26(3.23%)d6.79(84.35%)	0.000002287	2.326114532 Hartree
80	RY(10)C4 s(18.64%)p0.14(2.57%)d4.23(78.78%)	0.000000682	2.452255825 Hartree
81	RY(1)C5 s(1.14%)p78.08(89.25%)d8.40(9.61%)	0.002866321	1.000027135 Hartree
82	RY(2)C5 s(1.81%)p42.02(75.94%)d12.32(22.26%)	0.001475038	1.060106424 Hartree
83	RY(3)C5 s(2.65%)p33.45(88.80%)d3.22(8.55%)	0.000957718	0.809566792 Hartree
84	RY(4)C5 s(7.06%)p0.17(1.22%)d13.00(91.73%)	0.000407226	1.936605441 Hartree
85	RY(5)C5 s(76.35%)p0.03(2.18%)d0.28(21.47%)	0.000219954	1.835587119 Hartree
86	RY(6)C5 s(9.26%)p0.62(5.72%)d9.19(85.02%)	0.000068156	2.276542309 Hartree
87	RY(7)C5 s(66.46%)p0.11(7.41%)d0.39(26.13%)	0.000010456	3.182946291 Hartree
88	RY(8)C5 s(7.60%)p0.05(0.36%)d12.11(92.03%)	0.000006559	2.213907770 Hartree
89	RY(9)C5 s(12.37%)p1.20(14.81%)d5.89(72.82%)	0.000004965	2.142832003 Hartree
90	RY(10)C5 s(15.32%)p0.95(14.56%)d4.58(70.12%)	0.000001033	1.979986129 Hartree
91	RY(1)C6 s(2.14%)p42.22(90.23%)d3.57(7.64%)	0.003618943	1.112373682 Hartree
92	RY(2)C6 s(3.83%)p18.62(71.32%)d6.49(24.85%)	0.001223994	1.043617034 Hartree
93	RY(3)C6 s(0.16%)p99.99(90.64%)d56.66(9.20%)	0.000691735	0.793881161 Hartree
94	RY(4)C6 s(76.92%)p0.08(5.93%)d0.22(17.15%)	0.000305946	1.685104908 Hartree
95	RY(5)C6 s(2.13%)p0.84(1.79%)d45.04(96.08%)	0.000198010	1.894985480 Hartree
96	RY(6)C6 s(8.42%)p1.01(8.54%)d9.86(83.04%)	0.000094845	2.197281284 Hartree
97	RY(7)C6 s(9.71%)p1.53(14.86%)d7.77(75.44%)	0.000079280	2.143682106 Hartree
98	RY(8)C6 s(3.05%)p0.21(0.63%)d31.59(96.32%)	0.000006921	2.011746147 Hartree
99	RY(9)C6 s(18.02%)p0.62(11.24%)d3.93(70.74%)	0.000004460	1.963598723 Hartree
100	RY(10)C6 s(75.67%)p0.07(5.06%)d0.25(19.27%)	0.000000752	3.558220002 Hartree
101	RY(1)H7 s(100.00%)	0.001218843	0.658677519 Hartree
102	RY(1)H8 s(100.00%)	0.001708783	0.678362186 Hartree
103	RY(1)H9 s(100.00%)	0.001610155	0.675701745 Hartree
104	RY(1)H10 s(100.00%)	0.001223574	0.664478422 Hartree
105	RY(1)H11 s(100.00%)	0.001072480	0.613899142 Hartree
106	RY(1)H12 s(100.00%)	0.001072480	0.613899142 Hartree
107	RY(1)H13 s(100.00%)	0.001610155	0.675701745 Hartree
108	RY(1)H14 s(100.00%)	0.001223574	0.664478422 Hartree
109	RY(1)H15 s(100.00%)	0.001708783	0.678362186 Hartree
110	RY(1)H16 s(100.00%)	0.001218843	0.658677519 Hartree

Natural Bond Orbitals

Display Range		- / 110
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	372	1.999997156	-10.176355864 Hartree
2	CR(1)C2	373	1.999997143	-10.179773172 Hartree
3	CR(1)C3	374	1.999997919	-10.174428337 Hartree
4	CR(1)C4	375	1.999997919	-10.174428337 Hartree
5	CR(1)C5	376	1.999997143	-10.179773172 Hartree
6	CR(1)C6	377	1.999997156	-10.176355864 Hartree
7	BD(1)C1-C2	378, 379	1.984398542	-0.497124175 Hartree
8	BD(1)C1-C6	380, 381	1.985882675	-0.496600486 Hartree
9	BD(1)C1-H15	382, 383	1.982203880	-0.448051570 Hartree
10	BD(1)C1-H16	384, 385	1.983271528	-0.451097614 Hartree
11	BD(1)C2-C3	386, 387	1.982677308	-0.514573223 Hartree
12	BD(1)C2-H13	388, 389	1.972080294	-0.450011509 Hartree
13	BD(1)C2-H14	390, 391	1.975775585	-0.451550288 Hartree
14	BD(1)C3-C4	392, 393	1.986583800	-0.594822145 Hartree
15	BD(2)C3-C4	394, 395	1.964740105	-0.248913668 Hartree
16	BD(1)C3-H12	396, 397	1.981255679	-0.464988153 Hartree
17	BD(1)C4-C5	398, 399	1.982677308	-0.514573223 Hartree
18	BD(1)C4-H11	400, 401	1.981255679	-0.464988153 Hartree
19	BD(1)C5-C6	402, 403	1.984398542	-0.497124175 Hartree
20	BD(1)C5-H9	404, 405	1.972080294	-0.450011509 Hartree
21	BD(1)C5-H10	406, 407	1.975775585	-0.451550288 Hartree
22	BD(1)C6-H7	408, 409	1.983271528	-0.451097614 Hartree
23	BD(1)C6-H8	410, 411	1.982203880	-0.448051570 Hartree
24	BD*(1)C1-C2		0.012962526	0.395819699 Hartree
25	BD*(1)C1-C6		0.015475754	0.395778813 Hartree
26	BD*(1)C1-H15		0.014144193	0.459730587 Hartree
27	BD*(1)C1-H16		0.010492955	0.469031118 Hartree
28	BD*(1)C2-C3		0.017845928	0.441487453 Hartree
29	BD*(1)C2-H13		0.017636696	0.451295783 Hartree
30	BD*(1)C2-H14		0.012698364	0.460250099 Hartree
31	BD*(1)C3-C4		0.012874189	0.694090354 Hartree
32	BD*(2)C3-C4		0.057280685	0.073161036 Hartree
33	BD*(1)C3-H12		0.014143266	0.484188593 Hartree
34	BD*(1)C4-C5		0.017845928	0.441487453 Hartree
35	BD*(1)C4-H11		0.014143266	0.484188593 Hartree
36	BD*(1)C5-C6		0.012962526	0.395819699 Hartree
37	BD*(1)C5-H9		0.017636696	0.451295783 Hartree
38	BD*(1)C5-H10		0.012698364	0.460250099 Hartree
39	BD*(1)C6-H7		0.010492955	0.469031118 Hartree
40	BD*(1)C6-H8		0.014144193	0.459730587 Hartree
41	RY(1)C1	412	0.003618943	1.112373682 Hartree
42	RY(2)C1	413	0.001223994	1.043617034 Hartree
43	RY(3)C1	414	0.000691735	0.793881161 Hartree
44	RY(4)C1	415	0.000305946	1.685104909 Hartree
45	RY(5)C1	416	0.000198010	1.894985480 Hartree
46	RY(6)C1	417	0.000094845	2.197281284 Hartree
47	RY(7)C1	418	0.000079280	2.143682106 Hartree
48	RY(8)C1	419	0.000006921	2.011746148 Hartree
49	RY(9)C1	420	0.000004460	1.963598724 Hartree
50	RY(10)C1	421	0.000000752	3.558220000 Hartree
51	RY(1)C2	422	0.002866321	1.000027135 Hartree
52	RY(2)C2	423	0.001475038	1.060106424 Hartree
53	RY(3)C2	424	0.000957718	0.809566792 Hartree
54	RY(4)C2	425	0.000407226	1.936605441 Hartree
55	RY(5)C2	426	0.000219954	1.835587119 Hartree
56	RY(6)C2	427	0.000068156	2.276542309 Hartree
57	RY(7)C2	428	0.000010456	3.182946291 Hartree
58	RY(8)C2	429	0.000006559	2.213907771 Hartree
59	RY(9)C2	430	0.000004965	2.142832002 Hartree
60	RY(10)C2	431	0.000001033	1.979986129 Hartree
61	RY(1)C3	432	0.004083408	1.232835116 Hartree
62	RY(2)C3	433	0.001722142	0.794690204 Hartree
63	RY(3)C3	434	0.001609975	0.770662213 Hartree
64	RY(4)C3	435	0.000278952	1.413536527 Hartree
65	RY(5)C3	436	0.000161751	2.264701107 Hartree
66	RY(6)C3	437	0.000044318	1.819477174 Hartree
67	RY(7)C3	438	0.000015640	2.747956809 Hartree
68	RY(8)C3	439	0.000007126	2.520543590 Hartree
69	RY(9)C3	440	0.000002287	2.326114533 Hartree
70	RY(10)C3	441	0.000000682	2.452255824 Hartree
71	RY(1)C4	442	0.004083408	1.232835116 Hartree
72	RY(2)C4	443	0.001722142	0.794690204 Hartree
73	RY(3)C4	444	0.001609975	0.770662213 Hartree
74	RY(4)C4	445	0.000278952	1.413536527 Hartree
75	RY(5)C4	446	0.000161751	2.264701107 Hartree
76	RY(6)C4	447	0.000044318	1.819477174 Hartree
77	RY(7)C4	448	0.000015640	2.747956809 Hartree
78	RY(8)C4	449	0.000007126	2.520543590 Hartree
79	RY(9)C4	450	0.000002287	2.326114532 Hartree
80	RY(10)C4	451	0.000000682	2.452255825 Hartree
81	RY(1)C5	452	0.002866321	1.000027135 Hartree
82	RY(2)C5	453	0.001475038	1.060106424 Hartree
83	RY(3)C5	454	0.000957718	0.809566792 Hartree
84	RY(4)C5	455	0.000407226	1.936605441 Hartree
85	RY(5)C5	456	0.000219954	1.835587119 Hartree
86	RY(6)C5	457	0.000068156	2.276542309 Hartree
87	RY(7)C5	458	0.000010456	3.182946291 Hartree
88	RY(8)C5	459	0.000006559	2.213907770 Hartree
89	RY(9)C5	460	0.000004965	2.142832003 Hartree
90	RY(10)C5	461	0.000001033	1.979986129 Hartree
91	RY(1)C6	462	0.003618943	1.112373682 Hartree
92	RY(2)C6	463	0.001223994	1.043617034 Hartree
93	RY(3)C6	464	0.000691735	0.793881161 Hartree
94	RY(4)C6	465	0.000305946	1.685104908 Hartree
95	RY(5)C6	466	0.000198010	1.894985480 Hartree
96	RY(6)C6	467	0.000094845	2.197281284 Hartree
97	RY(7)C6	468	0.000079280	2.143682106 Hartree
98	RY(8)C6	469	0.000006921	2.011746147 Hartree
99	RY(9)C6	470	0.000004460	1.963598723 Hartree
100	RY(10)C6	471	0.000000752	3.558220002 Hartree
101	RY(1)H7	472	0.001218843	0.658677519 Hartree
102	RY(1)H8	473	0.001708783	0.678362186 Hartree
103	RY(1)H9	474	0.001610155	0.675701745 Hartree
104	RY(1)H10	475	0.001223574	0.664478422 Hartree
105	RY(1)H11	476	0.001072480	0.613899142 Hartree
106	RY(1)H12	477	0.001072480	0.613899142 Hartree
107	RY(1)H13	478	0.001610155	0.675701745 Hartree
108	RY(1)H14	479	0.001223574	0.664478422 Hartree
109	RY(1)H15	480	0.001708783	0.678362186 Hartree
110	RY(1)H16	481	0.001218843	0.658677519 Hartree

Quote