WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C7H8O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-346.771316426 Hartree
Dipole Moment	1.3095 Debye
Server	batch (45320)
CPU time	162.4 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.214081
2	O	-0.506621
3	C	0.373928
4	C	-0.171533
5	C	-0.133028
6	C	-0.133689
7	C	-0.136746
8	C	-0.195952
9	H	0.129176
10	H	0.128095
11	H	0.124419
12	H	0.129167
13	H	0.136149
14	H	0.168652
15	H	0.151033
16	H	0.151033

Molecular Orbitals

Display Range		- / 136
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.17469 Hartree
2	-	2	-10.24327 Hartree
3	-	2	-10.23953 Hartree
4	-	2	-10.18755 Hartree
5	-	2	-10.18626 Hartree
6	-	2	-10.18413 Hartree
7	-	2	-10.18002 Hartree
8	-	2	-10.17898 Hartree
9	-	2	-1.06039 Hartree
10	-	2	-0.84360 Hartree
11	-	2	-0.75151 Hartree
12	-	2	-0.73981 Hartree
13	-	2	-0.69125 Hartree
14	-	2	-0.60415 Hartree
15	-	2	-0.58555 Hartree
16	-	2	-0.53164 Hartree
17	-	2	-0.48103 Hartree
18	-	2	-0.47292 Hartree
19	-	2	-0.46590 Hartree
20	-	2	-0.44241 Hartree
21	-	2	-0.41857 Hartree
22	-	2	-0.40877 Hartree
23	-	2	-0.37241 Hartree
24	-	2	-0.36240 Hartree
25	-	2	-0.35278 Hartree
26	-	2	-0.32222 Hartree
27	-	2	-0.31490 Hartree
28	-	2	-0.24605 Hartree
29	-	2	-0.21515 Hartree
30	-	0	0.00402 Hartree
31	-	0	0.01799 Hartree
32	-	0	0.09142 Hartree
33	-	0	0.10824 Hartree
34	-	0	0.13253 Hartree
35	-	0	0.14874 Hartree
36	-	0	0.15681 Hartree
37	-	0	0.16644 Hartree
38	-	0	0.16895 Hartree
39	-	0	0.17364 Hartree
40	-	0	0.19110 Hartree
41	-	0	0.20215 Hartree
42	-	0	0.25698 Hartree
43	-	0	0.30471 Hartree
44	-	0	0.30851 Hartree
45	-	0	0.34389 Hartree
46	-	0	0.36204 Hartree
47	-	0	0.46885 Hartree
48	-	0	0.50518 Hartree
49	-	0	0.52364 Hartree
50	-	0	0.52416 Hartree
51	-	0	0.55499 Hartree
52	-	0	0.55567 Hartree
53	-	0	0.58107 Hartree
54	-	0	0.59661 Hartree
55	-	0	0.60392 Hartree
56	-	0	0.60956 Hartree
57	-	0	0.61830 Hartree
58	-	0	0.61897 Hartree
59	-	0	0.62392 Hartree
60	-	0	0.64118 Hartree
61	-	0	0.66933 Hartree
62	-	0	0.68577 Hartree
63	-	0	0.74538 Hartree
64	-	0	0.76023 Hartree
65	-	0	0.83654 Hartree
66	-	0	0.84315 Hartree
67	-	0	0.84731 Hartree
68	-	0	0.85267 Hartree
69	-	0	0.85887 Hartree
70	-	0	0.87021 Hartree
71	-	0	0.91324 Hartree
72	-	0	0.92227 Hartree
73	-	0	0.93970 Hartree
74	-	0	0.94966 Hartree
75	-	0	0.96951 Hartree
76	-	0	1.02787 Hartree
77	-	0	1.04863 Hartree
78	-	0	1.04969 Hartree
79	-	0	1.09978 Hartree
80	-	0	1.10849 Hartree
81	-	0	1.17742 Hartree
82	-	0	1.20841 Hartree
83	-	0	1.25603 Hartree
84	-	0	1.29193 Hartree
85	-	0	1.32720 Hartree
86	-	0	1.36877 Hartree
87	-	0	1.42596 Hartree
88	-	0	1.44497 Hartree
89	-	0	1.45899 Hartree
90	-	0	1.46138 Hartree
91	-	0	1.49601 Hartree
92	-	0	1.51725 Hartree
93	-	0	1.52865 Hartree
94	-	0	1.68785 Hartree
95	-	0	1.76690 Hartree
96	-	0	1.82185 Hartree
97	-	0	1.83207 Hartree
98	-	0	1.87668 Hartree
99	-	0	1.89769 Hartree
100	-	0	1.96182 Hartree
101	-	0	1.96994 Hartree
102	-	0	1.98113 Hartree
103	-	0	2.01798 Hartree
104	-	0	2.07084 Hartree
105	-	0	2.08886 Hartree
106	-	0	2.10340 Hartree
107	-	0	2.14162 Hartree
108	-	0	2.15455 Hartree
109	-	0	2.15732 Hartree
110	-	0	2.23530 Hartree
111	-	0	2.24332 Hartree
112	-	0	2.27460 Hartree
113	-	0	2.31375 Hartree
114	-	0	2.35430 Hartree
115	-	0	2.37008 Hartree
116	-	0	2.51774 Hartree
117	-	0	2.54602 Hartree
118	-	0	2.59447 Hartree
119	-	0	2.62632 Hartree
120	-	0	2.66517 Hartree
121	-	0	2.67283 Hartree
122	-	0	2.73233 Hartree
123	-	0	2.74646 Hartree
124	-	0	2.78763 Hartree
125	-	0	2.88889 Hartree
126	-	0	2.98865 Hartree
127	-	0	3.17218 Hartree
128	-	0	3.42688 Hartree
129	-	0	4.05273 Hartree
130	-	0	4.09513 Hartree
131	-	0	4.12021 Hartree
132	-	0	4.20317 Hartree
133	-	0	4.30699 Hartree
134	-	0	4.34484 Hartree
135	-	0	4.44013 Hartree
136	-	0	4.74296 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.31581
2	O	-0.52401
3	C	0.31697
4	C	-0.27780
5	C	-0.22520
6	C	-0.26762
7	C	-0.21947
8	C	-0.32617
9	H	0.23975
10	H	0.23908
11	H	0.23855
12	H	0.23971
13	H	0.24895
14	H	0.22871
15	H	0.20217
16	H	0.20217

Natural Atomic Orbitals

Display Range		- / 136
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996766	-10.239509325 Hartree
2	C1 Val(2s)	1.101891153	-0.218047069 Hartree
3	C1 Ryd(3s)	0.001268118	1.158945236 Hartree
4	C1 Ryd(4s)	0.000026067	4.207334943 Hartree
5	C1 Val(2p)	0.774208260	-0.049189278 Hartree
6	C1 Ryd(3p)	0.002855037	0.535327684 Hartree
7	C1 Val(2p)	1.203292357	-0.103055637 Hartree
8	C1 Ryd(3p)	0.002366806	0.777292664 Hartree
9	C1 Val(2p)	1.222706248	-0.099284977 Hartree
10	C1 Ryd(3p)	0.000269106	0.593169332 Hartree
11	C1 Ryd(3d)	0.001011868	1.970755158 Hartree
12	C1 Ryd(3d)	0.002049884	2.068740216 Hartree
13	C1 Ryd(3d)	0.000618952	1.873317169 Hartree
14	C1 Ryd(3d)	0.001982707	2.232160146 Hartree
15	C1 Ryd(3d)	0.001263819	2.091604035 Hartree
16	O2 Cor(1s)	1.999998792	-19.174661592 Hartree
17	O2 Val(2s)	1.591663599	-0.694285457 Hartree
18	O2 Ryd(3s)	0.000753139	2.293328827 Hartree
19	O2 Ryd(4s)	0.000038718	3.601336960 Hartree
20	O2 Val(2p)	1.531882406	-0.287885132 Hartree
21	O2 Ryd(3p)	0.001142888	1.430712708 Hartree
22	O2 Val(2p)	1.545656744	-0.292934872 Hartree
23	O2 Ryd(3p)	0.001876001	1.252516377 Hartree
24	O2 Val(2p)	1.840969950	-0.299686121 Hartree
25	O2 Ryd(3p)	0.002111303	1.069696700 Hartree
26	O2 Ryd(3d)	0.001532789	2.233075384 Hartree
27	O2 Ryd(3d)	0.000921603	1.910323133 Hartree
28	O2 Ryd(3d)	0.001355704	1.932491035 Hartree
29	O2 Ryd(3d)	0.002635887	2.547372894 Hartree
30	O2 Ryd(3d)	0.001470140	2.171995257 Hartree
31	C3 Cor(1s)	1.999997207	-10.243243190 Hartree
32	C3 Val(2s)	0.836081702	-0.063789302 Hartree
33	C3 Ryd(3s)	0.001059901	1.203522112 Hartree
34	C3 Ryd(4s)	0.000134822	4.003047946 Hartree
35	C3 Val(2p)	1.066400663	-0.010028908 Hartree
36	C3 Ryd(3p)	0.004137359	0.961627758 Hartree
37	C3 Val(2p)	0.779781071	0.027404532 Hartree
38	C3 Ryd(3p)	0.007784666	0.975275562 Hartree
39	C3 Val(2p)	0.981028895	-0.103981176 Hartree
40	C3 Ryd(3p)	0.000628554	0.657301640 Hartree
41	C3 Ryd(3d)	0.001311828	2.482058410 Hartree
42	C3 Ryd(3d)	0.000720630	1.933682024 Hartree
43	C3 Ryd(3d)	0.001746401	2.000541068 Hartree
44	C3 Ryd(3d)	0.001677426	2.503742318 Hartree
45	C3 Ryd(3d)	0.000537599	2.353968871 Hartree
46	C4 Cor(1s)	1.999997771	-10.180010392 Hartree
47	C4 Val(2s)	0.964317367	-0.082853143 Hartree
48	C4 Ryd(3s)	0.000631217	1.236493371 Hartree
49	C4 Ryd(4s)	0.000067814	4.090975535 Hartree
50	C4 Val(2p)	1.108590469	-0.015194394 Hartree
51	C4 Ryd(3p)	0.004055082	0.885948720 Hartree
52	C4 Val(2p)	1.151414403	-0.018536656 Hartree
53	C4 Ryd(3p)	0.005237706	0.981161220 Hartree
54	C4 Val(2p)	1.039211095	-0.095405837 Hartree
55	C4 Ryd(3p)	0.000897828	0.633654240 Hartree
56	C4 Ryd(3d)	0.000903032	2.380302413 Hartree
57	C4 Ryd(3d)	0.000427056	1.889595543 Hartree
58	C4 Ryd(3d)	0.000449859	1.872073181 Hartree
59	C4 Ryd(3d)	0.000829831	2.389568245 Hartree
60	C4 Ryd(3d)	0.000767831	2.273824489 Hartree
61	C5 Cor(1s)	1.999997890	-10.186213450 Hartree
62	C5 Val(2s)	0.963873837	-0.083034706 Hartree
63	C5 Ryd(3s)	0.000398743	1.278492877 Hartree
64	C5 Ryd(4s)	0.000062499	4.018605304 Hartree
65	C5 Val(2p)	1.193258181	-0.036445242 Hartree
66	C5 Ryd(3p)	0.005226921	1.112693268 Hartree
67	C5 Val(2p)	1.065483282	0.011146911 Hartree
68	C5 Ryd(3p)	0.003670758	0.718182418 Hartree
69	C5 Val(2p)	0.989092427	-0.093362756 Hartree
70	C5 Ryd(3p)	0.000577728	0.629306113 Hartree
71	C5 Ryd(3d)	0.000789650	2.384787915 Hartree
72	C5 Ryd(3d)	0.000334561	1.808314448 Hartree
73	C5 Ryd(3d)	0.000644744	1.951879404 Hartree
74	C5 Ryd(3d)	0.001034276	2.372532253 Hartree
75	C5 Ryd(3d)	0.000749993	2.254642894 Hartree
76	C6 Cor(1s)	1.999997880	-10.178977630 Hartree
77	C6 Val(2s)	0.962101609	-0.080193425 Hartree
78	C6 Ryd(3s)	0.000409937	1.294921497 Hartree
79	C6 Ryd(4s)	0.000051624	4.006797845 Hartree
80	C6 Val(2p)	1.073206852	0.008322598 Hartree
81	C6 Ryd(3p)	0.003894167	0.741159504 Hartree
82	C6 Val(2p)	1.183271053	-0.030586919 Hartree
83	C6 Ryd(3p)	0.004784760	1.080117305 Hartree
84	C6 Val(2p)	1.035492215	-0.092258154 Hartree
85	C6 Ryd(3p)	0.001018508	0.632038623 Hartree
86	C6 Ryd(3d)	0.000865343	2.381589481 Hartree
87	C6 Ryd(3d)	0.000487829	1.941108942 Hartree
88	C6 Ryd(3d)	0.000354270	1.824259781 Hartree
89	C6 Ryd(3d)	0.000940191	2.372385661 Hartree
90	C6 Ryd(3d)	0.000747307	2.253697353 Hartree
91	C7 Cor(1s)	1.999997897	-10.187495950 Hartree
92	C7 Val(2s)	0.960872814	-0.082852973 Hartree
93	C7 Ryd(3s)	0.000507227	1.295527766 Hartree
94	C7 Ryd(4s)	0.000056909	4.002882037 Hartree
95	C7 Val(2p)	1.127184150	-0.011664341 Hartree
96	C7 Ryd(3p)	0.004585077	0.902064890 Hartree
97	C7 Val(2p)	1.127710076	-0.015671352 Hartree
98	C7 Ryd(3p)	0.004481432	0.933338251 Hartree
99	C7 Val(2p)	0.989914853	-0.094285608 Hartree
100	C7 Ryd(3p)	0.000647895	0.628218279 Hartree
101	C7 Ryd(3d)	0.001078683	2.369298990 Hartree
102	C7 Ryd(3d)	0.000498497	1.889905440 Hartree
103	C7 Ryd(3d)	0.000454284	1.871558456 Hartree
104	C7 Ryd(3d)	0.000738197	2.389336551 Hartree
105	C7 Ryd(3d)	0.000744514	2.255476852 Hartree
106	C8 Cor(1s)	1.999997783	-10.184136098 Hartree
107	C8 Val(2s)	0.961656264	-0.087005027 Hartree
108	C8 Ryd(3s)	0.000479078	1.181518754 Hartree
109	C8 Ryd(4s)	0.000076706	4.138479740 Hartree
110	C8 Val(2p)	1.196325173	-0.043778642 Hartree
111	C8 Ryd(3p)	0.004022099	1.112877546 Hartree
112	C8 Val(2p)	1.079201321	-0.004974522 Hartree
113	C8 Ryd(3p)	0.003148985	0.817169753 Hartree
114	C8 Val(2p)	1.076895237	-0.103274327 Hartree
115	C8 Ryd(3p)	0.000944946	0.638525084 Hartree
116	C8 Ryd(3d)	0.000897947	2.404064249 Hartree
117	C8 Ryd(3d)	0.000372106	1.811942069 Hartree
118	C8 Ryd(3d)	0.000490583	1.936033368 Hartree
119	C8 Ryd(3d)	0.000864445	2.392310366 Hartree
120	C8 Ryd(3d)	0.000796426	2.268397334 Hartree
121	H9 Val(1s)	0.759442701	0.101402248 Hartree
122	H9 Ryd(2s)	0.000807336	0.651884285 Hartree
123	H10 Val(1s)	0.760092951	0.108666001 Hartree
124	H10 Ryd(2s)	0.000825104	0.588908135 Hartree
125	H11 Val(1s)	0.760685588	0.111997132 Hartree
126	H11 Ryd(2s)	0.000763580	0.590302438 Hartree
127	H12 Val(1s)	0.759505948	0.110106588 Hartree
128	H12 Ryd(2s)	0.000781774	0.591051222 Hartree
129	H13 Val(1s)	0.749872547	0.114284182 Hartree
130	H13 Ryd(2s)	0.001176660	0.600631971 Hartree
131	H14 Val(1s)	0.770787325	0.090103044 Hartree
132	H14 Ryd(2s)	0.000502001	0.607052733 Hartree
133	H15 Val(1s)	0.795985018	0.067620364 Hartree
134	H15 Ryd(2s)	0.001840959	0.662098657 Hartree
135	H16 Val(1s)	0.795985018	0.067620364 Hartree
136	H16 Ryd(2s)	0.001840959	0.662098657 Hartree

Natural Hybrid Orbitals

Display Range		- / 136
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996766	-10.239509325 Hartree
2	CR(1)O2 s(100.00%)	1.999998792	-19.174661592 Hartree
3	CR(1)C3 s(100.00%)	1.999997207	-10.243243190 Hartree
4	CR(1)C4 s(100.00%)	1.999997771	-10.180010392 Hartree
5	CR(1)C5 s(100.00%)	1.999997890	-10.186213450 Hartree
6	CR(1)C6 s(100.00%)	1.999997880	-10.178977630 Hartree
7	CR(1)C7 s(100.00%)	1.999997897	-10.187495950 Hartree
8	CR(1)C8 s(100.00%)	1.999997783	-10.184136098 Hartree
9	LP(1)O2 s(38.96%)p1.56(60.96%)d0.00(0.08%)	1.963808883	-0.471690446 Hartree
10	LP(2)O2 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.842976682	-0.300818724 Hartree
11	BD(1)C1(O2) 1s(20.60%)p3.84(79.16%)d0.01(0.24%)	0.641696788	-0.029664943 Hartree
12	BD(1)O2(C1) 2s(28.06%)p2.56(71.80%)d0.00(0.14%)	1.358766994	-0.396454704 Hartree
13	BD(1)C1(H14) 1s(26.09%)p2.83(73.81%)d0.00(0.10%)	1.227905901	-0.130618595 Hartree
14	BD(1)H14(C1) 14s(100.00%)	0.770786791	0.090584855 Hartree
15	BD(1)C1(H15) 1s(26.68%)p2.74(73.22%)d0.00(0.10%)	1.220420534	-0.138289509 Hartree
16	BD(1)H15(C1) 15s(100.00%)	0.795966362	0.070395058 Hartree
17	BD(1)C1(H16) 1s(26.68%)p2.74(73.22%)d0.00(0.10%)	1.220420534	-0.138289509 Hartree
18	BD(1)H16(C1) 16s(100.00%)	0.795966362	0.070395058 Hartree
19	BD(1)O2(C3) 2s(32.94%)p2.03(66.92%)d0.00(0.14%)	1.352824774	-0.404152823 Hartree
20	BD(1)C3(O2) 3s(25.18%)p2.96(74.64%)d0.01(0.19%)	0.667432912	0.002529276 Hartree
21	BD(1)C3(C4) 3s(36.52%)p1.74(63.43%)d0.00(0.05%)	1.011907553	-0.016412610 Hartree
22	BD(1)C4(C3) 4s(34.27%)p1.92(65.65%)d0.00(0.07%)	0.985796414	-0.000265745 Hartree
23	BD(1)C3(C8) 3s(38.09%)p1.62(61.86%)d0.00(0.05%)	1.007555982	-0.018104652 Hartree
24	BD(1)C8(C3) 8s(34.37%)p1.91(65.55%)d0.00(0.07%)	1.001521304	-0.008300293 Hartree
25	BD(2)C3(C8) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.981086268	-0.104462179 Hartree
26	BD(2)C8(C3) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.077427101	-0.103901622 Hartree
27	BD(1)C4(C5) 4s(36.34%)p1.75(63.60%)d0.00(0.06%)	1.000413990	0.010754701 Hartree
28	BD(1)C5(C4) 5s(35.54%)p1.81(64.40%)d0.00(0.06%)	0.990508456	0.012225865 Hartree
29	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.039805990	-0.096256769 Hartree
30	BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.989551222	-0.094214119 Hartree
31	BD(1)C4(H13) 4s(29.31%)p2.41(70.63%)d0.00(0.07%)	1.242805063	-0.109699983 Hartree
32	BD(1)H13(C4) 13s(100.00%)	0.749870553	0.115167296 Hartree
33	BD(1)C5(C6) 5s(35.57%)p1.81(64.37%)d0.00(0.06%)	1.001111001	0.005915600 Hartree
34	BD(1)C6(C5) 6s(35.15%)p1.84(64.79%)d0.00(0.06%)	0.994698337	0.009547404 Hartree
35	BD(1)C5(H12) 5s(28.80%)p2.47(71.12%)d0.00(0.08%)	1.235775162	-0.109323067 Hartree
36	BD(1)H12(C5) 12s(100.00%)	0.759505105	0.110672365 Hartree
37	BD(1)C6(C7) 6s(35.42%)p1.82(64.51%)d0.00(0.06%)	0.993727008	0.012979705 Hartree
38	BD(1)C7(C6) 7s(35.95%)p1.78(63.99%)d0.00(0.06%)	1.001916317	0.008253996 Hartree
39	BD(2)C6(C7) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.036147428	-0.093494907 Hartree
40	BD(2)C7(C6) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.990360436	-0.095229037 Hartree
41	BD(1)C6(H11) 6s(29.34%)p2.41(70.58%)d0.00(0.07%)	1.235122234	-0.107019377 Hartree
42	BD(1)H11(C6) 11s(100.00%)	0.760684867	0.112519393 Hartree
43	BD(1)C7(C8) 7s(35.26%)p1.83(64.67%)d0.00(0.06%)	0.983852828	0.009590640 Hartree
44	BD(1)C8(C7) 8s(36.24%)p1.76(63.70%)d0.00(0.06%)	1.006324059	0.003359836 Hartree
45	BD(1)C7(H10) 7s(28.71%)p2.48(71.21%)d0.00(0.08%)	1.235052639	-0.110109308 Hartree
46	BD(1)H10(C7) 10s(100.00%)	0.760092049	0.109251249 Hartree
47	BD(1)C8(H9) 8s(29.30%)p2.41(70.63%)d0.00(0.07%)	1.233515350	-0.114731193 Hartree
48	BD(1)H9(C8) 9s(100.00%)	0.759442073	0.101899153 Hartree
49	RY(1)C1 s(18.74%)p2.94(55.09%)d1.40(26.17%)	0.001985008	1.061763009 Hartree
50	RY(2)C1 s(1.20%)p75.04(90.28%)d7.08(8.52%)	0.001479235	0.911020969 Hartree
51	RY(3)C1 s(0.00%)p1.00(0.39%)d99.99(99.61%)	0.001315427	2.020163908 Hartree
52	RY(4)C1 s(0.00%)p1.00(97.33%)d0.03(2.67%)	0.000272056	0.592886651 Hartree
53	RY(5)C1 s(10.55%)p2.17(22.95%)d6.30(66.50%)	0.000269658	1.673349507 Hartree
54	RY(6)C1 s(13.68%)p0.18(2.49%)d6.13(83.83%)	0.000037439	2.049935488 Hartree
55	RY(7)C1 s(31.87%)p0.03(0.84%)d2.11(67.29%)	0.000005174	2.726352710 Hartree
56	RY(8)C1 s(63.17%)p0.42(26.68%)d0.16(10.16%)	0.000001522	1.184604237 Hartree
57	RY(9)C1 s(0.00%)p1.00(2.41%)d40.55(97.59%)	0.000001072	1.916038519 Hartree
58	RY(10)C1 s(60.73%)p0.04(2.14%)d0.61(37.13%)	0.000000032	3.339817178 Hartree
59	RY(1)O2 s(19.15%)p3.74(71.72%)d0.48(9.12%)	0.002554953	1.147041963 Hartree
60	RY(2)O2 s(0.00%)p1.00(97.31%)d0.03(2.69%)	0.002164756	1.064636265 Hartree
61	RY(3)O2 s(7.22%)p10.08(72.78%)d2.77(19.99%)	0.000496120	1.914560662 Hartree
62	RY(4)O2 s(0.00%)p1.00(0.18%)d99.99(99.82%)	0.000205556	1.969730777 Hartree
63	RY(5)O2 s(72.46%)p0.34(24.76%)d0.04(2.78%)	0.000117833	2.172497138 Hartree
64	RY(6)O2 s(31.46%)p0.46(14.55%)d1.72(53.98%)	0.000051471	2.612632351 Hartree
65	RY(7)O2 s(40.29%)p0.14(5.80%)d1.34(53.92%)	0.000020407	2.913862096 Hartree
66	RY(8)O2 s(0.00%)p1.00(2.63%)d37.06(97.37%)	0.000011567	1.879276429 Hartree
67	RY(9)O2 s(13.10%)p0.55(7.21%)d6.08(79.69%)	0.000006331	2.471284368 Hartree
68	RY(10)O2 s(16.36%)p0.21(3.48%)d4.90(80.15%)	0.000004545	2.295652341 Hartree
69	RY(1)C3 s(1.73%)p55.13(95.26%)d1.74(3.01%)	0.005991275	0.995107203 Hartree
70	RY(2)C3 s(0.08%)p99.99(85.39%)d99.99(14.53%)	0.004252330	1.233568648 Hartree
71	RY(3)C3 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.001877750	1.996234968 Hartree
72	RY(4)C3 s(46.63%)p0.03(1.34%)d1.12(52.02%)	0.001422624	1.896398816 Hartree
73	RY(5)C3 s(0.00%)p1.00(0.93%)d99.99(99.07%)	0.000774100	1.923668630 Hartree
74	RY(6)C3 s(0.00%)p1.00(98.89%)d0.01(1.11%)	0.000386362	0.672102137 Hartree
75	RY(7)C3 s(47.95%)p0.11(5.18%)d0.98(46.87%)	0.000195387	2.037442826 Hartree
76	RY(8)C3 s(35.71%)p0.28(9.92%)d1.52(54.37%)	0.000114374	2.589801675 Hartree
77	RY(9)C3 s(61.62%)p0.04(2.62%)d0.58(35.75%)	0.000031563	3.346246326 Hartree
78	RY(10)C3 s(6.49%)p0.05(0.36%)d14.36(93.16%)	0.000003038	2.370251791 Hartree
79	RY(1)C4 s(0.16%)p99.99(94.88%)d31.88(4.96%)	0.004890586	1.213447708 Hartree
80	RY(2)C4 s(0.01%)p99.99(97.25%)d99.99(2.73%)	0.002524503	0.806117316 Hartree
81	RY(3)C4 s(0.00%)p1.00(77.30%)d0.29(22.70%)	0.000630035	0.912941822 Hartree
82	RY(4)C4 s(0.00%)p1.00(19.01%)d4.26(80.99%)	0.000526785	1.695454139 Hartree
83	RY(5)C4 s(98.27%)p0.00(0.06%)d0.02(1.67%)	0.000231222	1.104466500 Hartree
84	RY(6)C4 s(1.31%)p1.66(2.18%)d73.40(96.50%)	0.000098958	2.351726570 Hartree
85	RY(7)C4 s(95.58%)p0.00(0.02%)d0.05(4.41%)	0.000041071	4.176619945 Hartree
86	RY(8)C4 s(0.00%)p1.00(3.73%)d25.80(96.27%)	0.000023028	1.787777935 Hartree
87	RY(9)C4 s(2.15%)p2.52(5.40%)d43.10(92.45%)	0.000011704	2.186835696 Hartree
88	RY(10)C4 s(2.60%)p0.13(0.33%)d37.38(97.07%)	0.000001240	2.381687095 Hartree
89	RY(1)C5 s(0.13%)p99.99(92.74%)d54.58(7.13%)	0.004800105	1.267142250 Hartree
90	RY(2)C5 s(0.01%)p1.00(98.54%)d0.01(1.46%)	0.002080650	0.731966308 Hartree
91	RY(3)C5 s(0.00%)p1.00(0.88%)d99.99(99.12%)	0.000769920	1.945419594 Hartree
92	RY(4)C5 s(0.00%)p1.00(87.22%)d0.15(12.78%)	0.000325642	0.747190684 Hartree
93	RY(5)C5 s(80.40%)p0.00(0.25%)d0.24(19.35%)	0.000123145	1.545549218 Hartree
94	RY(6)C5 s(17.39%)p0.07(1.25%)d4.68(81.36%)	0.000110306	2.148620691 Hartree
95	RY(7)C5 s(95.23%)p0.00(0.36%)d0.05(4.41%)	0.000032627	3.850067487 Hartree
96	RY(8)C5 s(1.65%)p2.00(3.30%)d57.75(95.06%)	0.000005383	2.177665928 Hartree
97	RY(9)C5 s(0.00%)p1.00(11.95%)d7.37(88.05%)	0.000002674	1.697741050 Hartree
98	RY(10)C5 s(5.28%)p0.70(3.68%)d17.23(91.03%)	0.000001305	2.401773611 Hartree
99	RY(1)C6 s(0.08%)p99.99(92.49%)d91.33(7.42%)	0.004530560	1.265612024 Hartree
100	RY(2)C6 s(0.02%)p99.99(98.51%)d66.10(1.47%)	0.001971994	0.725045625 Hartree
101	RY(3)C6 s(0.00%)p1.00(88.18%)d0.13(11.82%)	0.000629644	0.749381195 Hartree
102	RY(4)C6 s(0.00%)p1.00(3.56%)d27.07(96.44%)	0.000575289	1.905953718 Hartree
103	RY(5)C6 s(7.04%)p0.21(1.50%)d12.98(91.45%)	0.000110669	2.274394364 Hartree
104	RY(6)C6 s(89.36%)p0.00(0.07%)d0.12(10.58%)	0.000077803	1.659946469 Hartree
105	RY(7)C6 s(94.11%)p0.00(0.43%)d0.06(5.45%)	0.000030899	3.570694982 Hartree
106	RY(8)C6 s(6.33%)p1.09(6.90%)d13.71(86.77%)	0.000002001	2.331852437 Hartree
107	RY(9)C6 s(0.00%)p1.00(8.30%)d11.05(91.70%)	0.000000460	1.743309185 Hartree
108	RY(10)C6 s(3.14%)p0.07(0.21%)d30.81(96.65%)	0.000001340	2.285157265 Hartree
109	RY(1)C7 s(0.15%)p99.99(92.43%)d50.94(7.43%)	0.004596243	1.273658026 Hartree
110	RY(2)C7 s(0.25%)p99.99(98.50%)d5.00(1.25%)	0.002236328	0.732300833 Hartree
111	RY(3)C7 s(0.00%)p1.00(1.87%)d52.44(98.13%)	0.000769791	1.934170284 Hartree
112	RY(4)C7 s(0.00%)p1.00(87.28%)d0.15(12.72%)	0.000383571	0.748789987 Hartree
113	RY(5)C7 s(75.18%)p0.00(0.09%)d0.33(24.73%)	0.000152980	1.353158443 Hartree
114	RY(6)C7 s(23.64%)p0.06(1.44%)d3.17(74.92%)	0.000099044	2.040038063 Hartree
115	RY(7)C7 s(96.81%)p0.00(0.20%)d0.03(2.99%)	0.000043325	4.189814168 Hartree
116	RY(8)C7 s(2.68%)p2.76(7.40%)d33.56(89.92%)	0.000007121	2.253688854 Hartree
117	RY(9)C7 s(0.00%)p1.00(10.89%)d8.18(89.11%)	0.000001731	1.707665333 Hartree
118	RY(10)C7 s(1.38%)p0.05(0.07%)d71.67(98.56%)	0.000002254	2.287342955 Hartree
119	RY(1)C8 s(0.17%)p99.99(92.73%)d42.91(7.10%)	0.003819663	1.262993639 Hartree
120	RY(2)C8 s(0.06%)p99.99(98.21%)d27.79(1.73%)	0.001945453	0.849005194 Hartree
121	RY(3)C8 s(0.00%)p1.00(77.80%)d0.29(22.20%)	0.000711358	0.909701545 Hartree
122	RY(4)C8 s(0.00%)p1.00(17.71%)d4.65(82.29%)	0.000546257	1.700969973 Hartree
123	RY(5)C8 s(85.19%)p0.00(0.23%)d0.17(14.58%)	0.000209213	1.361792962 Hartree
124	RY(6)C8 s(19.01%)p0.08(1.47%)d4.18(79.52%)	0.000077752	2.542061534 Hartree
125	RY(7)C8 s(32.67%)p0.13(4.21%)d1.93(63.12%)	0.000038739	2.595061790 Hartree
126	RY(8)C8 s(0.00%)p1.00(4.54%)d21.02(95.46%)	0.000018156	1.776456298 Hartree
127	RY(9)C8 s(61.47%)p0.05(3.26%)d0.57(35.28%)	0.000016415	3.354632861 Hartree
128	RY(10)C8 s(1.53%)p0.00(0.00%)d64.25(98.46%)	0.000000496	2.333183221 Hartree
129	RY(1)H9 s(100.00%)	0.000807964	0.651387379 Hartree
130	RY(1)H10 s(100.00%)	0.000826006	0.588322887 Hartree
131	RY(1)H11 s(100.00%)	0.000764301	0.589780176 Hartree
132	RY(1)H12 s(100.00%)	0.000782618	0.590485444 Hartree
133	RY(1)H13 s(100.00%)	0.001178654	0.599748857 Hartree
134	RY(1)H14 s(100.00%)	0.000502536	0.606570922 Hartree
135	RY(1)H15 s(100.00%)	0.001859615	0.659323963 Hartree
136	RY(1)H16 s(100.00%)	0.001859615	0.659323963 Hartree

Natural Bond Orbitals

Display Range		- / 136
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	252	1.999996766	-10.239509325 Hartree
2	CR(1)O2	253	1.999998792	-19.174661592 Hartree
3	CR(1)C3	254	1.999997207	-10.243243190 Hartree
4	CR(1)C4	255	1.999997771	-10.180010392 Hartree
5	CR(1)C5	256	1.999997890	-10.186213450 Hartree
6	CR(1)C6	257	1.999997880	-10.178977630 Hartree
7	CR(1)C7	258	1.999997897	-10.187495950 Hartree
8	CR(1)C8	259	1.999997783	-10.184136098 Hartree
9	LP(1)O2	260	1.963808883	-0.471690446 Hartree
10	LP(2)O2	261	1.842976682	-0.300818724 Hartree
11	BD(1)C1-O2	262, 263	1.992742490	-0.723824138 Hartree
12	BD(1)C1-H14	264, 265	1.990949357	-0.496937293 Hartree
13	BD(1)C1-H15	266, 267	1.996000436	-0.499435069 Hartree
14	BD(1)C1-H16	268, 269	1.996000436	-0.499435069 Hartree
15	BD(1)O2-C3	270, 271	1.991514441	-0.779168803 Hartree
16	BD(1)C3-C4	272, 273	1.975467179	-0.586089524 Hartree
17	BD(1)C3-C8	274, 275	1.981171706	-0.595276277 Hartree
18	BD(2)C3-C8	276, 277	1.666095132	-0.245745160 Hartree
19	BD(1)C4-C5	278, 279	1.978106894	-0.577224377 Hartree
20	BD(2)C4-C5	280, 281	1.705724331	-0.237680242 Hartree
21	BD(1)C4-H13	282, 283	1.980521136	-0.474208276 Hartree
22	BD(1)C5-C6	284, 285	1.980816455	-0.570845384 Hartree
23	BD(1)C5-H12	286, 287	1.983121681	-0.476741170 Hartree
24	BD(1)C6-C7	288, 289	1.981009149	-0.574321430 Hartree
25	BD(2)C6-C7	290, 291	1.690035312	-0.235509062 Hartree
26	BD(1)C6-H11	292, 293	1.983590973	-0.474892107 Hartree
27	BD(1)C7-C8	294, 295	1.976211225	-0.574994548 Hartree
28	BD(1)C7-H10	296, 297	1.982918457	-0.477609881 Hartree
29	BD(1)C8-H9	298, 299	1.980115675	-0.484748499 Hartree
30	BD*(1)C1-O2		0.007721292	0.297704492 Hartree
31	BD*(1)C1-H14		0.007743335	0.456903553 Hartree
32	BD*(1)C1-H15		0.020386460	0.431540619 Hartree
33	BD*(1)C1-H16		0.020386460	0.431540619 Hartree
34	BD*(1)O2-C3		0.028743245	0.377545256 Hartree
35	BD*(1)C3-C4		0.022236788	0.569411169 Hartree
36	BD*(1)C3-C8		0.027905580	0.568871332 Hartree
37	BD*(2)C3-C8		0.392418237	0.037381359 Hartree
38	BD*(1)C4-C5		0.012815552	0.600204944 Hartree
39	BD*(2)C4-C5		0.323632882	0.047209355 Hartree
40	BD*(1)C4-H13		0.012154480	0.479675589 Hartree
41	BD*(1)C5-C6		0.014992884	0.586308388 Hartree
42	BD*(1)C5-H12		0.012158586	0.478090469 Hartree
43	BD*(1)C6-C7		0.014634176	0.595555131 Hartree
44	BD*(2)C6-C7		0.336472553	0.046785118 Hartree
45	BD*(1)C6-H11		0.012216128	0.480392124 Hartree
46	BD*(1)C7-C8		0.013965662	0.587945024 Hartree
47	BD*(1)C7-H10		0.012226231	0.476751822 Hartree
48	BD*(1)C8-H9		0.012841748	0.471916459 Hartree
49	RY(1)C1	300	0.001985008	1.061763009 Hartree
50	RY(2)C1	301	0.001479235	0.911020969 Hartree
51	RY(3)C1	302	0.001315427	2.020163908 Hartree
52	RY(4)C1	303	0.000272056	0.592886651 Hartree
53	RY(5)C1	304	0.000269658	1.673349507 Hartree
54	RY(6)C1	305	0.000037439	2.049935488 Hartree
55	RY(7)C1	306	0.000005174	2.726352710 Hartree
56	RY(8)C1	307	0.000001522	1.184604237 Hartree
57	RY(9)C1	308	0.000001072	1.916038519 Hartree
58	RY(10)C1	309	0.000000032	3.339817178 Hartree
59	RY(1)O2	310	0.002554953	1.147041963 Hartree
60	RY(2)O2	311	0.002164756	1.064636265 Hartree
61	RY(3)O2	312	0.000496120	1.914560662 Hartree
62	RY(4)O2	313	0.000205556	1.969730777 Hartree
63	RY(5)O2	314	0.000117833	2.172497138 Hartree
64	RY(6)O2	315	0.000051471	2.612632351 Hartree
65	RY(7)O2	316	0.000020407	2.913862096 Hartree
66	RY(8)O2	317	0.000011567	1.879276429 Hartree
67	RY(9)O2	318	0.000006331	2.471284368 Hartree
68	RY(10)O2	319	0.000004545	2.295652341 Hartree
69	RY(1)C3	320	0.005991275	0.995107203 Hartree
70	RY(2)C3	321	0.004252330	1.233568648 Hartree
71	RY(3)C3	322	0.001877750	1.996234968 Hartree
72	RY(4)C3	323	0.001422624	1.896398816 Hartree
73	RY(5)C3	324	0.000774100	1.923668630 Hartree
74	RY(6)C3	325	0.000386362	0.672102137 Hartree
75	RY(7)C3	326	0.000195387	2.037442826 Hartree
76	RY(8)C3	327	0.000114374	2.589801675 Hartree
77	RY(9)C3	328	0.000031563	3.346246326 Hartree
78	RY(10)C3	329	0.000003038	2.370251791 Hartree
79	RY(1)C4	330	0.004890586	1.213447708 Hartree
80	RY(2)C4	331	0.002524503	0.806117316 Hartree
81	RY(3)C4	332	0.000630035	0.912941822 Hartree
82	RY(4)C4	333	0.000526785	1.695454139 Hartree
83	RY(5)C4	334	0.000231222	1.104466500 Hartree
84	RY(6)C4	335	0.000098958	2.351726570 Hartree
85	RY(7)C4	336	0.000041071	4.176619945 Hartree
86	RY(8)C4	337	0.000023028	1.787777935 Hartree
87	RY(9)C4	338	0.000011704	2.186835696 Hartree
88	RY(10)C4	339	0.000001240	2.381687095 Hartree
89	RY(1)C5	340	0.004800105	1.267142250 Hartree
90	RY(2)C5	341	0.002080650	0.731966308 Hartree
91	RY(3)C5	342	0.000769920	1.945419594 Hartree
92	RY(4)C5	343	0.000325642	0.747190684 Hartree
93	RY(5)C5	344	0.000123145	1.545549218 Hartree
94	RY(6)C5	345	0.000110306	2.148620691 Hartree
95	RY(7)C5	346	0.000032627	3.850067487 Hartree
96	RY(8)C5	347	0.000005383	2.177665928 Hartree
97	RY(9)C5	348	0.000002674	1.697741050 Hartree
98	RY(10)C5	349	0.000001305	2.401773611 Hartree
99	RY(1)C6	350	0.004530560	1.265612024 Hartree
100	RY(2)C6	351	0.001971994	0.725045625 Hartree
101	RY(3)C6	352	0.000629644	0.749381195 Hartree
102	RY(4)C6	353	0.000575289	1.905953718 Hartree
103	RY(5)C6	354	0.000110669	2.274394364 Hartree
104	RY(6)C6	355	0.000077803	1.659946469 Hartree
105	RY(7)C6	356	0.000030899	3.570694982 Hartree
106	RY(8)C6	357	0.000002001	2.331852437 Hartree
107	RY(9)C6	358	0.000000460	1.743309185 Hartree
108	RY(10)C6	359	0.000001340	2.285157265 Hartree
109	RY(1)C7	360	0.004596243	1.273658026 Hartree
110	RY(2)C7	361	0.002236328	0.732300833 Hartree
111	RY(3)C7	362	0.000769791	1.934170284 Hartree
112	RY(4)C7	363	0.000383571	0.748789987 Hartree
113	RY(5)C7	364	0.000152980	1.353158443 Hartree
114	RY(6)C7	365	0.000099044	2.040038063 Hartree
115	RY(7)C7	366	0.000043325	4.189814168 Hartree
116	RY(8)C7	367	0.000007121	2.253688854 Hartree
117	RY(9)C7	368	0.000001731	1.707665333 Hartree
118	RY(10)C7	369	0.000002254	2.287342955 Hartree
119	RY(1)C8	370	0.003819663	1.262993639 Hartree
120	RY(2)C8	371	0.001945453	0.849005194 Hartree
121	RY(3)C8	372	0.000711358	0.909701545 Hartree
122	RY(4)C8	373	0.000546257	1.700969973 Hartree
123	RY(5)C8	374	0.000209213	1.361792962 Hartree
124	RY(6)C8	375	0.000077752	2.542061534 Hartree
125	RY(7)C8	376	0.000038739	2.595061790 Hartree
126	RY(8)C8	377	0.000018156	1.776456298 Hartree
127	RY(9)C8	378	0.000016415	3.354632861 Hartree
128	RY(10)C8	379	0.000000496	2.333183221 Hartree
129	RY(1)H9	380	0.000807964	0.651387379 Hartree
130	RY(1)H10	381	0.000826006	0.588322887 Hartree
131	RY(1)H11	382	0.000764301	0.589780176 Hartree
132	RY(1)H12	383	0.000782618	0.590485444 Hartree
133	RY(1)H13	384	0.001178654	0.599748857 Hartree
134	RY(1)H14	385	0.000502536	0.606570922 Hartree
135	RY(1)H15	386	0.001859615	0.659323963 Hartree
136	RY(1)H16	387	0.001859615	0.659323963 Hartree

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