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 (284743)
CPU time	102.4 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	0.30852 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	-0.32015
2	O	-0.52537
3	C	0.31929
4	C	-0.27588
5	C	-0.22328
6	C	-0.26592
7	C	-0.21812
8	C	-0.32369
9	H	0.23818
10	H	0.23691
11	H	0.23684
12	H	0.23815
13	H	0.24673
14	H	0.22959
15	H	0.20336
16	H	0.20336

Natural Atomic Orbitals

Display Range		- / 136
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994188	-10.239492934 Hartree
2	C1 Val(2s)	1.103441893	-0.219067854 Hartree
3	C1 Ryd(3s)	0.001387284	1.151443203 Hartree
4	C1 Ryd(4s)	0.000028009	4.210027786 Hartree
5	C1 Val(2p)	0.774662531	-0.050160538 Hartree
6	C1 Ryd(3p)	0.002944130	0.534682403 Hartree
7	C1 Val(2p)	1.204139710	-0.102689348 Hartree
8	C1 Ryd(3p)	0.002562847	0.774068235 Hartree
9	C1 Val(2p)	1.223833104	-0.099758317 Hartree
10	C1 Ryd(3p)	0.000244626	0.594022438 Hartree
11	C1 Ryd(3d)	0.001000313	1.965282507 Hartree
12	C1 Ryd(3d)	0.002056205	2.069285326 Hartree
13	C1 Ryd(3d)	0.000624651	1.872738421 Hartree
14	C1 Ryd(3d)	0.001975318	2.231819314 Hartree
15	C1 Ryd(3d)	0.001253094	2.091298308 Hartree
16	O2 Cor(1s)	1.999997727	-19.174639371 Hartree
17	O2 Val(2s)	1.592825065	-0.694864748 Hartree
18	O2 Ryd(3s)	0.000759783	2.287534111 Hartree
19	O2 Ryd(4s)	0.000041328	3.579661216 Hartree
20	O2 Val(2p)	1.531611243	-0.287732567 Hartree
21	O2 Ryd(3p)	0.001280345	1.433322705 Hartree
22	O2 Val(2p)	1.546011183	-0.292972382 Hartree
23	O2 Ryd(3p)	0.001758022	1.259013073 Hartree
24	O2 Val(2p)	1.840990013	-0.299708255 Hartree
25	O2 Ryd(3p)	0.002217185	1.067957367 Hartree
26	O2 Ryd(3d)	0.001524267	2.231663741 Hartree
27	O2 Ryd(3d)	0.000910895	1.910994959 Hartree
28	O2 Ryd(3d)	0.001342919	1.933389699 Hartree
29	O2 Ryd(3d)	0.002592399	2.552408015 Hartree
30	O2 Ryd(3d)	0.001507494	2.168118193 Hartree
31	C3 Cor(1s)	1.999995613	-10.243232287 Hartree
32	C3 Val(2s)	0.838400759	-0.064183273 Hartree
33	C3 Ryd(3s)	0.001154500	1.197092535 Hartree
34	C3 Ryd(4s)	0.000132458	3.987475771 Hartree
35	C3 Val(2p)	1.062332279	-0.005707673 Hartree
36	C3 Ryd(3p)	0.004230789	0.977102978 Hartree
37	C3 Val(2p)	0.778296870	0.030703413 Hartree
38	C3 Ryd(3p)	0.008236835	0.981527257 Hartree
39	C3 Val(2p)	0.981304807	-0.104216993 Hartree
40	C3 Ryd(3p)	0.000611421	0.656736780 Hartree
41	C3 Ryd(3d)	0.001319424	2.485027601 Hartree
42	C3 Ryd(3d)	0.000720902	1.933057051 Hartree
43	C3 Ryd(3d)	0.001767212	2.000133890 Hartree
44	C3 Ryd(3d)	0.001674094	2.509725966 Hartree
45	C3 Ryd(3d)	0.000532748	2.353132011 Hartree
46	C4 Cor(1s)	1.999996339	-10.180001545 Hartree
47	C4 Val(2s)	0.967749720	-0.084277167 Hartree
48	C4 Ryd(3s)	0.000683653	1.239025750 Hartree
49	C4 Ryd(4s)	0.000062206	4.070838632 Hartree
50	C4 Val(2p)	1.106879442	-0.012875474 Hartree
51	C4 Ryd(3p)	0.004213412	0.891590548 Hartree
52	C4 Val(2p)	1.148070134	-0.014366623 Hartree
53	C4 Ryd(3p)	0.004876501	0.994875252 Hartree
54	C4 Val(2p)	1.039164289	-0.095751625 Hartree
55	C4 Ryd(3p)	0.000801606	0.634200814 Hartree
56	C4 Ryd(3d)	0.000902025	2.382443603 Hartree
57	C4 Ryd(3d)	0.000425781	1.890022470 Hartree
58	C4 Ryd(3d)	0.000448284	1.871727959 Hartree
59	C4 Ryd(3d)	0.000852360	2.391286119 Hartree
60	C4 Ryd(3d)	0.000759105	2.272488651 Hartree
61	C5 Cor(1s)	1.999996363	-10.186204161 Hartree
62	C5 Val(2s)	0.966573236	-0.084045213 Hartree
63	C5 Ryd(3s)	0.000443209	1.329925222 Hartree
64	C5 Ryd(4s)	0.000052317	3.951174693 Hartree
65	C5 Val(2p)	1.191120406	-0.032030893 Hartree
66	C5 Ryd(3p)	0.005066712	1.127078019 Hartree
67	C5 Val(2p)	1.062788890	0.013017101 Hartree
68	C5 Ryd(3p)	0.003990102	0.720196802 Hartree
69	C5 Val(2p)	0.989176748	-0.093621928 Hartree
70	C5 Ryd(3p)	0.000516583	0.629482636 Hartree
71	C5 Ryd(3d)	0.000799912	2.385915335 Hartree
72	C5 Ryd(3d)	0.000333048	1.808101904 Hartree
73	C5 Ryd(3d)	0.000642740	1.952689074 Hartree
74	C5 Ryd(3d)	0.001036509	2.373856882 Hartree
75	C5 Ryd(3d)	0.000742139	2.253288124 Hartree
76	C6 Cor(1s)	1.999996365	-10.178968332 Hartree
77	C6 Val(2s)	0.964859392	-0.081398362 Hartree
78	C6 Ryd(3s)	0.000436710	1.338666233 Hartree
79	C6 Ryd(4s)	0.000042793	3.947668746 Hartree
80	C6 Val(2p)	1.070744240	0.010225947 Hartree
81	C6 Ryd(3p)	0.004150600	0.742590530 Hartree
82	C6 Val(2p)	1.181029686	-0.026227688 Hartree
83	C6 Ryd(3p)	0.004728689	1.091269948 Hartree
84	C6 Val(2p)	1.035600987	-0.092532332 Hartree
85	C6 Ryd(3p)	0.000932472	0.632260441 Hartree
86	C6 Ryd(3d)	0.000877156	2.382564782 Hartree
87	C6 Ryd(3d)	0.000486147	1.941508022 Hartree
88	C6 Ryd(3d)	0.000352628	1.824032347 Hartree
89	C6 Ryd(3d)	0.000942145	2.373427958 Hartree
90	C6 Ryd(3d)	0.000739036	2.252484455 Hartree
91	C7 Cor(1s)	1.999996364	-10.187486544 Hartree
92	C7 Val(2s)	0.964031025	-0.084311228 Hartree
93	C7 Ryd(3s)	0.000557239	1.302893753 Hartree
94	C7 Ryd(4s)	0.000050185	3.980978722 Hartree
95	C7 Val(2p)	1.124627996	-0.008379508 Hartree
96	C7 Ryd(3p)	0.004776924	0.905432768 Hartree
97	C7 Val(2p)	1.125470189	-0.012316007 Hartree
98	C7 Ryd(3p)	0.004608788	0.937972816 Hartree
99	C7 Val(2p)	0.989913195	-0.094567084 Hartree
100	C7 Ryd(3p)	0.000574524	0.628611053 Hartree
101	C7 Ryd(3d)	0.001075962	2.370652277 Hartree
102	C7 Ryd(3d)	0.000496428	1.889642077 Hartree
103	C7 Ryd(3d)	0.000452661	1.871147853 Hartree
104	C7 Ryd(3d)	0.000755704	2.390829051 Hartree
105	C7 Ryd(3d)	0.000734878	2.254245986 Hartree
106	C8 Cor(1s)	1.999996391	-10.184127411 Hartree
107	C8 Val(2s)	0.964523435	-0.088009448 Hartree
108	C8 Ryd(3s)	0.000494151	1.210943319 Hartree
109	C8 Ryd(4s)	0.000070565	4.091804160 Hartree
110	C8 Val(2p)	1.193954071	-0.039149364 Hartree
111	C8 Ryd(3p)	0.003767087	1.131645040 Hartree
112	C8 Val(2p)	1.076266108	-0.002896207 Hartree
113	C8 Ryd(3p)	0.003378408	0.826432587 Hartree
114	C8 Val(2p)	1.076957821	-0.103611508 Hartree
115	C8 Ryd(3p)	0.000853661	0.638561239 Hartree
116	C8 Ryd(3d)	0.000918505	2.406344507 Hartree
117	C8 Ryd(3d)	0.000370774	1.811899446 Hartree
118	C8 Ryd(3d)	0.000489686	1.937065438 Hartree
119	C8 Ryd(3d)	0.000864792	2.394311385 Hartree
120	C8 Ryd(3d)	0.000786024	2.267223955 Hartree
121	H9 Val(1s)	0.760960112	0.105006255 Hartree
122	H9 Ryd(2s)	0.000855063	0.644914432 Hartree
123	H10 Val(1s)	0.762253904	0.111580488 Hartree
124	H10 Ryd(2s)	0.000838426	0.582571953 Hartree
125	H11 Val(1s)	0.762383782	0.115578426 Hartree
126	H11 Ryd(2s)	0.000778689	0.583384774 Hartree
127	H12 Val(1s)	0.761044176	0.113874593 Hartree
128	H12 Ryd(2s)	0.000806515	0.583610332 Hartree
129	H13 Val(1s)	0.752046206	0.117261455 Hartree
130	H13 Ryd(2s)	0.001224102	0.594853376 Hartree
131	H14 Val(1s)	0.769918082	0.091547129 Hartree
132	H14 Ryd(2s)	0.000487018	0.604456956 Hartree
133	H15 Val(1s)	0.794764558	0.068132681 Hartree
134	H15 Ryd(2s)	0.001874982	0.661438657 Hartree
135	H16 Val(1s)	0.794764558	0.068132681 Hartree
136	H16 Ryd(2s)	0.001874982	0.661438657 Hartree

Natural Hybrid Orbitals

Display Range		- / 136
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994188	-10.239492934 Hartree
2	CR(1)O2 s(100.00%)	1.999997727	-19.174639371 Hartree
3	CR(1)C3 s(100.00%)	1.999995613	-10.243232287 Hartree
4	CR(1)C4 s(100.00%)	1.999996339	-10.180001545 Hartree
5	CR(1)C5 s(100.00%)	1.999996363	-10.186204161 Hartree
6	CR(1)C6 s(100.00%)	1.999996365	-10.178968332 Hartree
7	CR(1)C7 s(100.00%)	1.999996364	-10.187486544 Hartree
8	CR(1)C8 s(100.00%)	1.999996391	-10.184127411 Hartree
9	LP(1)O2 s(39.02%)p1.56(60.90%)d0.00(0.08%)	1.963906053	-0.472045504 Hartree
10	LP(2)O2 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.842972848	-0.300810395 Hartree
11	BD(1)C1(O2) 1s(20.60%)p3.84(79.16%)d0.01(0.24%)	0.642409014	-0.030668855 Hartree
12	BD(1)O2(C1) 2s(28.12%)p2.55(71.74%)d0.00(0.14%)	1.358311264	-0.396639955 Hartree
13	BD(1)C1(H14) 1s(26.11%)p2.83(73.80%)d0.00(0.10%)	1.228884745	-0.130464891 Hartree
14	BD(1)H14(C1) 14s(100.00%)	0.769917488	0.092055394 Hartree
15	BD(1)C1(H15) 1s(26.68%)p2.74(73.22%)d0.00(0.10%)	1.221620097	-0.138916580 Hartree
16	BD(1)H15(C1) 15s(100.00%)	0.794745489	0.070940134 Hartree
17	BD(1)C1(H16) 1s(26.68%)p2.74(73.22%)d0.00(0.10%)	1.221620097	-0.138916580 Hartree
18	BD(1)H16(C1) 16s(100.00%)	0.794745489	0.070940134 Hartree
19	BD(1)O2(C3) 2s(32.81%)p2.04(67.05%)d0.00(0.14%)	1.354305396	-0.404024569 Hartree
20	BD(1)C3(O2) 3s(25.27%)p2.95(74.55%)d0.01(0.19%)	0.666148189	0.005310413 Hartree
21	BD(1)C3(C4) 3s(36.49%)p1.74(63.46%)d0.00(0.05%)	1.010411264	-0.014083002 Hartree
22	BD(1)C4(C3) 4s(34.22%)p1.92(65.70%)d0.00(0.07%)	0.987006423	0.000466665 Hartree
23	BD(1)C3(C8) 3s(38.05%)p1.63(61.90%)d0.00(0.05%)	1.007101285	-0.016149633 Hartree
24	BD(1)C8(C3) 8s(34.32%)p1.91(65.61%)d0.00(0.07%)	1.001743365	-0.007163917 Hartree
25	BD(2)C3(C8) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.981320301	-0.104549375 Hartree
26	BD(2)C8(C3) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.077400874	-0.103907609 Hartree
27	BD(1)C4(C5) 4s(36.30%)p1.75(63.64%)d0.00(0.06%)	1.000085505	0.011961740 Hartree
28	BD(1)C5(C4) 5s(35.50%)p1.82(64.44%)d0.00(0.07%)	0.990553879	0.013545860 Hartree
29	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.039668887	-0.096210749 Hartree
30	BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.989572303	-0.094197368 Hartree
31	BD(1)C4(H13) 4s(29.41%)p2.40(70.52%)d0.00(0.07%)	1.240219136	-0.105978012 Hartree
32	BD(1)H13(C4) 13s(100.00%)	0.752043210	0.118352469 Hartree
33	BD(1)C5(C6) 5s(35.54%)p1.81(64.40%)d0.00(0.06%)	1.000957669	0.007130008 Hartree
34	BD(1)C6(C5) 6s(35.11%)p1.85(64.83%)d0.00(0.06%)	0.994793865	0.010586121 Hartree
35	BD(1)C5(H12) 5s(28.90%)p2.46(71.03%)d0.00(0.08%)	1.233842037	-0.105685797 Hartree
36	BD(1)H12(C5) 12s(100.00%)	0.761042664	0.114639738 Hartree
37	BD(1)C6(C7) 6s(35.38%)p1.82(64.55%)d0.00(0.07%)	0.993769616	0.014156239 Hartree
38	BD(1)C7(C6) 7s(35.91%)p1.78(64.03%)d0.00(0.06%)	1.001943103	0.009429518 Hartree
39	BD(2)C6(C7) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.036170089	-0.093475312 Hartree
40	BD(2)C7(C6) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.990285676	-0.095190751 Hartree
41	BD(1)C6(H11) 6s(29.44%)p2.39(70.48%)d0.00(0.07%)	1.233075135	-0.103373841 Hartree
42	BD(1)H11(C6) 11s(100.00%)	0.762382420	0.116303029 Hartree
43	BD(1)C7(C8) 7s(35.21%)p1.84(64.72%)d0.00(0.06%)	0.984443832	0.010555284 Hartree
44	BD(1)C8(C7) 8s(36.20%)p1.76(63.74%)d0.00(0.06%)	1.005638529	0.004957409 Hartree
45	BD(1)C7(H10) 7s(28.82%)p2.47(71.11%)d0.00(0.08%)	1.232661076	-0.106540590 Hartree
46	BD(1)H10(C7) 10s(100.00%)	0.762252399	0.112343107 Hartree
47	BD(1)C8(H9) 8s(29.40%)p2.40(70.52%)d0.00(0.07%)	1.231579399	-0.111048866 Hartree
48	BD(1)H9(C8) 9s(100.00%)	0.760958856	0.105715866 Hartree
49	RY(1)C1 s(21.15%)p2.48(52.52%)d1.25(26.33%)	0.002117551	1.125956589 Hartree
50	RY(2)C1 s(1.15%)p84.10(96.68%)d1.89(2.17%)	0.001571262	0.778161623 Hartree
51	RY(3)C1 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.001326900	2.020630332 Hartree
52	RY(4)C1 s(9.20%)p1.95(17.97%)d7.92(72.83%)	0.000309110	1.746462135 Hartree
53	RY(5)C1 s(0.00%)p1.00(97.28%)d0.03(2.72%)	0.000250827	0.592000056 Hartree
54	RY(6)C1 s(14.59%)p0.19(2.80%)d5.66(82.62%)	0.000034985	2.034073623 Hartree
55	RY(7)C1 s(43.28%)p0.02(1.07%)d1.29(55.66%)	0.000005590	2.992333956 Hartree
56	RY(8)C1 s(61.28%)p0.38(23.21%)d0.25(15.51%)	0.000002232	1.347788675 Hartree
57	RY(9)C1 s(49.29%)p0.13(6.23%)d0.90(44.48%)	0.000000207	2.907239877 Hartree
58	RY(10)C1 s(0.00%)p1.00(2.73%)d35.60(97.27%)	0.000001096	1.917311925 Hartree
59	RY(1)O2 s(19.08%)p3.81(72.72%)d0.43(8.20%)	0.002665464	1.140966812 Hartree
60	RY(2)O2 s(0.00%)p1.00(97.53%)d0.03(2.47%)	0.002268884	1.062564682 Hartree
61	RY(3)O2 s(8.37%)p8.65(72.41%)d2.30(19.22%)	0.000514670	1.900087184 Hartree
62	RY(4)O2 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000207497	1.971057503 Hartree
63	RY(5)O2 s(65.92%)p0.46(30.45%)d0.06(3.63%)	0.000120009	2.254279753 Hartree
64	RY(6)O2 s(44.88%)p0.21(9.24%)d1.02(45.88%)	0.000054346	2.694015798 Hartree
65	RY(7)O2 s(41.33%)p0.14(5.72%)d1.28(52.95%)	0.000021365	2.923638505 Hartree
66	RY(8)O2 s(0.00%)p1.00(2.45%)d39.77(97.55%)	0.000011783	1.879821981 Hartree
67	RY(9)O2 s(8.43%)p0.97(8.20%)d9.89(83.37%)	0.000008117	2.406836801 Hartree
68	RY(10)O2 s(12.03%)p0.13(1.57%)d7.18(86.39%)	0.000004445	2.189036533 Hartree
69	RY(1)C3 s(1.10%)p87.44(96.35%)d2.32(2.55%)	0.006548574	0.994538985 Hartree
70	RY(2)C3 s(0.02%)p99.99(86.03%)d99.99(13.96%)	0.004201195	1.244473711 Hartree
71	RY(3)C3 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.001903377	1.995637940 Hartree
72	RY(4)C3 s(50.83%)p0.01(0.73%)d0.95(48.43%)	0.001520010	1.857536363 Hartree
73	RY(5)C3 s(0.00%)p1.00(0.93%)d99.99(99.07%)	0.000772657	1.923093556 Hartree
74	RY(6)C3 s(0.00%)p1.00(98.88%)d0.01(1.12%)	0.000408008	0.671528607 Hartree
75	RY(7)C3 s(33.92%)p0.24(8.19%)d1.71(57.89%)	0.000205641	1.965895659 Hartree
76	RY(8)C3 s(45.22%)p0.14(6.50%)d1.07(48.28%)	0.000118726	2.565328458 Hartree
77	RY(9)C3 s(63.37%)p0.03(1.98%)d0.55(34.65%)	0.000053103	3.486665219 Hartree
78	RY(10)C3 s(5.73%)p0.06(0.32%)d16.39(93.95%)	0.000002770	2.362380414 Hartree
79	RY(1)C4 s(0.13%)p99.99(94.35%)d41.93(5.51%)	0.004603096	1.247673714 Hartree
80	RY(2)C4 s(0.05%)p99.99(97.99%)d37.60(1.96%)	0.002702335	0.785830986 Hartree
81	RY(3)C4 s(0.00%)p1.00(79.38%)d0.26(20.62%)	0.000617106	0.885313476 Hartree
82	RY(4)C4 s(0.00%)p1.00(16.94%)d4.90(83.06%)	0.000530232	1.723420271 Hartree
83	RY(5)C4 s(97.81%)p0.00(0.15%)d0.02(2.03%)	0.000279170	1.090132184 Hartree
84	RY(6)C4 s(1.71%)p0.96(1.63%)d56.65(96.66%)	0.000097189	2.336021273 Hartree
85	RY(7)C4 s(97.85%)p0.00(0.01%)d0.02(2.14%)	0.000043023	4.222907000 Hartree
86	RY(8)C4 s(0.00%)p1.00(3.73%)d25.84(96.27%)	0.000023736	1.787676620 Hartree
87	RY(9)C4 s(0.60%)p9.48(5.67%)d99.99(93.73%)	0.000011329	2.173680693 Hartree
88	RY(10)C4 s(1.91%)p0.18(0.34%)d51.10(97.75%)	0.000001351	2.368333048 Hartree
89	RY(1)C5 s(0.26%)p99.99(92.44%)d28.01(7.30%)	0.004638021	1.284303869 Hartree
90	RY(2)C5 s(0.04%)p99.99(98.93%)d27.09(1.03%)	0.002331402	0.724819030 Hartree
91	RY(3)C5 s(0.00%)p1.00(0.84%)d99.99(99.16%)	0.000767337	1.946718852 Hartree
92	RY(4)C5 s(0.00%)p1.00(87.24%)d0.15(12.76%)	0.000326760	0.747294425 Hartree
93	RY(5)C5 s(94.13%)p0.00(0.23%)d0.06(5.64%)	0.000125771	1.092507203 Hartree
94	RY(6)C5 s(4.86%)p0.19(0.94%)d19.40(94.21%)	0.000116862	2.301571288 Hartree
95	RY(7)C5 s(98.49%)p0.00(0.06%)d0.01(1.45%)	0.000040976	4.230758371 Hartree
96	RY(8)C5 s(0.10%)p40.21(3.92%)d99.99(95.98%)	0.000005750	2.133139746 Hartree
97	RY(9)C5 s(0.00%)p1.00(11.96%)d7.36(88.04%)	0.000002718	1.696835777 Hartree
98	RY(10)C5 s(2.20%)p1.64(3.61%)d42.75(94.19%)	0.000001067	2.356286494 Hartree
99	RY(1)C6 s(0.14%)p99.99(92.42%)d53.97(7.44%)	0.004460579	1.276147596 Hartree
100	RY(2)C6 s(0.00%)p1.00(98.92%)d0.01(1.08%)	0.002209961	0.717898508 Hartree
101	RY(3)C6 s(0.00%)p1.00(86.80%)d0.15(13.20%)	0.000629042	0.768522899 Hartree
102	RY(4)C6 s(0.00%)p1.00(4.89%)d19.44(95.11%)	0.000572619	1.888003026 Hartree
103	RY(5)C6 s(4.31%)p0.25(1.08%)d21.96(94.61%)	0.000113305	2.307388185 Hartree
104	RY(6)C6 s(93.43%)p0.00(0.21%)d0.07(6.36%)	0.000084525	1.047573107 Hartree
105	RY(7)C6 s(97.69%)p0.00(0.00%)d0.02(2.31%)	0.000039773	4.225535992 Hartree
106	RY(8)C6 s(0.21%)p35.32(7.47%)d99.99(92.32%)	0.000002375	2.215184238 Hartree
107	RY(9)C6 s(0.00%)p1.00(8.35%)d10.98(91.65%)	0.000000485	1.742217864 Hartree
108	RY(10)C6 s(4.29%)p0.01(0.03%)d22.29(95.68%)	0.000001311	2.320176403 Hartree
109	RY(1)C7 s(0.26%)p99.99(92.76%)d26.61(6.98%)	0.004809640	1.272892166 Hartree
110	RY(2)C7 s(0.30%)p99.99(98.70%)d3.39(1.00%)	0.002494536	0.729193490 Hartree
111	RY(3)C7 s(0.00%)p1.00(1.77%)d55.41(98.23%)	0.000766622	1.934846455 Hartree
112	RY(4)C7 s(0.00%)p1.00(87.31%)d0.15(12.69%)	0.000382777	0.748765645 Hartree
113	RY(5)C7 s(88.26%)p0.00(0.19%)d0.13(11.54%)	0.000179373	1.191203897 Hartree
114	RY(6)C7 s(10.52%)p0.12(1.29%)d8.38(88.19%)	0.000104966	2.212235628 Hartree
115	RY(7)C7 s(98.54%)p0.00(0.02%)d0.01(1.44%)	0.000043239	4.193860143 Hartree
116	RY(8)C7 s(0.10%)p74.40(7.17%)d99.99(92.73%)	0.000006959	2.221644706 Hartree
117	RY(9)C7 s(0.00%)p1.00(10.96%)d8.12(89.04%)	0.000001733	1.706412551 Hartree
118	RY(10)C7 s(2.08%)p0.00(0.01%)d46.96(97.91%)	0.000002165	2.303524386 Hartree
119	RY(1)C8 s(0.10%)p99.99(92.24%)d76.21(7.66%)	0.003565361	1.280192079 Hartree
120	RY(2)C8 s(0.06%)p99.99(98.74%)d19.18(1.20%)	0.002137980	0.848169316 Hartree
121	RY(3)C8 s(0.00%)p1.00(74.32%)d0.35(25.68%)	0.000716860	0.957137365 Hartree
122	RY(4)C8 s(0.00%)p1.00(21.20%)d3.72(78.80%)	0.000535270	1.654492811 Hartree
123	RY(5)C8 s(83.18%)p0.00(0.30%)d0.20(16.52%)	0.000221449	1.279854841 Hartree
124	RY(6)C8 s(23.58%)p0.04(0.95%)d3.20(75.47%)	0.000072888	2.444147714 Hartree
125	RY(7)C8 s(54.75%)p0.04(2.45%)d0.78(42.80%)	0.000043136	3.229067447 Hartree
126	RY(8)C8 s(36.36%)p0.15(5.44%)d1.60(58.20%)	0.000020505	2.894110771 Hartree
127	RY(9)C8 s(0.00%)p1.00(4.52%)d21.15(95.48%)	0.000018938	1.776192048 Hartree
128	RY(10)C8 s(2.05%)p0.00(0.01%)d47.89(97.95%)	0.000000537	2.336363140 Hartree
129	RY(1)H9 s(100.00%)	0.000856320	0.644204821 Hartree
130	RY(1)H10 s(100.00%)	0.000839931	0.581809334 Hartree
131	RY(1)H11 s(100.00%)	0.000780051	0.582660171 Hartree
132	RY(1)H12 s(100.00%)	0.000808028	0.582845187 Hartree
133	RY(1)H13 s(100.00%)	0.001227099	0.593762362 Hartree
134	RY(1)H14 s(100.00%)	0.000487612	0.603948691 Hartree
135	RY(1)H15 s(100.00%)	0.001894051	0.658631204 Hartree
136	RY(1)H16 s(100.00%)	0.001894051	0.658631204 Hartree

Natural Bond Orbitals

Display Range		- / 136
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994188	-10.239492934 Hartree
2	CR(1)O2	2	1.999997727	-19.174639371 Hartree
3	CR(1)C3	3	1.999995613	-10.243232287 Hartree
4	CR(1)C4	4	1.999996339	-10.180001545 Hartree
5	CR(1)C5	5	1.999996363	-10.186204161 Hartree
6	CR(1)C6	6	1.999996365	-10.178968332 Hartree
7	CR(1)C7	7	1.999996364	-10.187486544 Hartree
8	CR(1)C8	8	1.999996391	-10.184127411 Hartree
9	LP(1)O2	9	1.963906053	-0.472045504 Hartree
10	LP(2)O2	10	1.842972848	-0.300810395 Hartree
11	BD(1)C1-O2	11, 12	1.993049954	-0.724490548 Hartree
12	BD(1)C1-H14	13, 14	1.991040384	-0.497024157 Hartree
13	BD(1)C1-H15	15, 16	1.996004709	-0.499450442 Hartree
14	BD(1)C1-H16	17, 18	1.996004709	-0.499450442 Hartree
15	BD(1)O2-C3	19, 20	1.991681131	-0.778727072 Hartree
16	BD(1)C3-C4	21, 22	1.975795237	-0.586080759 Hartree
17	BD(1)C3-C8	23, 24	1.981465893	-0.595291384 Hartree
18	BD(2)C3-C8	25, 26	1.666191307	-0.245794707 Hartree
19	BD(1)C4-C5	27, 28	1.978280695	-0.577129073 Hartree
20	BD(2)C4-C5	29, 30	1.705663723	-0.237657471 Hartree
21	BD(1)C4-H13	31, 32	1.980387619	-0.474229193 Hartree
22	BD(1)C5-C6	33, 34	1.981144797	-0.570950480 Hartree
23	BD(1)C5-H12	35, 36	1.982914737	-0.476686036 Hartree
24	BD(1)C6-C7	37, 38	1.981486489	-0.574492359 Hartree
25	BD(2)C6-C7	39, 40	1.690007727	-0.235491944 Hartree
26	BD(1)C6-H11	41, 42	1.983444872	-0.474897703 Hartree
27	BD(1)C7-C8	43, 44	1.976537377	-0.574986767 Hartree
28	BD(1)C7-H10	45, 46	1.982908744	-0.477758394 Hartree
29	BD(1)C8-H9	47, 48	1.979901011	-0.484706332 Hartree
30	BD*(1)C1-O2		0.007670324	0.297181737 Hartree
31	BD*(1)C1-H14		0.007761849	0.458614660 Hartree
32	BD*(1)C1-H15		0.020360877	0.431473995 Hartree
33	BD*(1)C1-H16		0.020360877	0.431473995 Hartree
34	BD*(1)O2-C3		0.028772454	0.380012916 Hartree
35	BD*(1)C3-C4		0.021622450	0.572464422 Hartree
36	BD*(1)C3-C8		0.027378757	0.571977834 Hartree
37	BD*(2)C3-C8		0.392529868	0.037337723 Hartree
38	BD*(1)C4-C5		0.012358690	0.602636673 Hartree
39	BD*(2)C4-C5		0.323577467	0.047249354 Hartree
40	BD*(1)C4-H13		0.011874727	0.486603650 Hartree
41	BD*(1)C5-C6		0.014606737	0.588666609 Hartree
42	BD*(1)C5-H12		0.011969964	0.485639978 Hartree
43	BD*(1)C6-C7		0.014226230	0.598078116 Hartree
44	BD*(2)C6-C7		0.336448037	0.046825880 Hartree
45	BD*(1)C6-H11		0.012012682	0.487826891 Hartree
46	BD*(1)C7-C8		0.013544983	0.590499460 Hartree
47	BD*(1)C7-H10		0.012004731	0.483560911 Hartree
48	BD*(1)C8-H9		0.012637243	0.479373333 Hartree
49	RY(1)C1	49	0.002117551	1.125956589 Hartree
50	RY(2)C1	50	0.001571262	0.778161623 Hartree
51	RY(3)C1	51	0.001326900	2.020630332 Hartree
52	RY(4)C1	52	0.000309110	1.746462135 Hartree
53	RY(5)C1	53	0.000250827	0.592000056 Hartree
54	RY(6)C1	54	0.000034985	2.034073623 Hartree
55	RY(7)C1	55	0.000005590	2.992333956 Hartree
56	RY(8)C1	56	0.000002232	1.347788675 Hartree
57	RY(9)C1	57	0.000000207	2.907239877 Hartree
58	RY(10)C1	58	0.000001096	1.917311925 Hartree
59	RY(1)O2	59	0.002665464	1.140966812 Hartree
60	RY(2)O2	60	0.002268884	1.062564682 Hartree
61	RY(3)O2	61	0.000514670	1.900087184 Hartree
62	RY(4)O2	62	0.000207497	1.971057503 Hartree
63	RY(5)O2	63	0.000120009	2.254279753 Hartree
64	RY(6)O2	64	0.000054346	2.694015798 Hartree
65	RY(7)O2	65	0.000021365	2.923638505 Hartree
66	RY(8)O2	66	0.000011783	1.879821981 Hartree
67	RY(9)O2	67	0.000008117	2.406836801 Hartree
68	RY(10)O2	68	0.000004445	2.189036533 Hartree
69	RY(1)C3	69	0.006548574	0.994538985 Hartree
70	RY(2)C3	70	0.004201195	1.244473711 Hartree
71	RY(3)C3	71	0.001903377	1.995637940 Hartree
72	RY(4)C3	72	0.001520010	1.857536363 Hartree
73	RY(5)C3	73	0.000772657	1.923093556 Hartree
74	RY(6)C3	74	0.000408008	0.671528607 Hartree
75	RY(7)C3	75	0.000205641	1.965895659 Hartree
76	RY(8)C3	76	0.000118726	2.565328458 Hartree
77	RY(9)C3	77	0.000053103	3.486665219 Hartree
78	RY(10)C3	78	0.000002770	2.362380414 Hartree
79	RY(1)C4	79	0.004603096	1.247673714 Hartree
80	RY(2)C4	80	0.002702335	0.785830986 Hartree
81	RY(3)C4	81	0.000617106	0.885313476 Hartree
82	RY(4)C4	82	0.000530232	1.723420271 Hartree
83	RY(5)C4	83	0.000279170	1.090132184 Hartree
84	RY(6)C4	84	0.000097189	2.336021273 Hartree
85	RY(7)C4	85	0.000043023	4.222907000 Hartree
86	RY(8)C4	86	0.000023736	1.787676620 Hartree
87	RY(9)C4	87	0.000011329	2.173680693 Hartree
88	RY(10)C4	88	0.000001351	2.368333048 Hartree
89	RY(1)C5	89	0.004638021	1.284303869 Hartree
90	RY(2)C5	90	0.002331402	0.724819030 Hartree
91	RY(3)C5	91	0.000767337	1.946718852 Hartree
92	RY(4)C5	92	0.000326760	0.747294425 Hartree
93	RY(5)C5	93	0.000125771	1.092507203 Hartree
94	RY(6)C5	94	0.000116862	2.301571288 Hartree
95	RY(7)C5	95	0.000040976	4.230758371 Hartree
96	RY(8)C5	96	0.000005750	2.133139746 Hartree
97	RY(9)C5	97	0.000002718	1.696835777 Hartree
98	RY(10)C5	98	0.000001067	2.356286494 Hartree
99	RY(1)C6	99	0.004460579	1.276147596 Hartree
100	RY(2)C6	100	0.002209961	0.717898508 Hartree
101	RY(3)C6	101	0.000629042	0.768522899 Hartree
102	RY(4)C6	102	0.000572619	1.888003026 Hartree
103	RY(5)C6	103	0.000113305	2.307388185 Hartree
104	RY(6)C6	104	0.000084525	1.047573107 Hartree
105	RY(7)C6	105	0.000039773	4.225535992 Hartree
106	RY(8)C6	106	0.000002375	2.215184238 Hartree
107	RY(9)C6	107	0.000000485	1.742217864 Hartree
108	RY(10)C6	108	0.000001311	2.320176403 Hartree
109	RY(1)C7	109	0.004809640	1.272892166 Hartree
110	RY(2)C7	110	0.002494536	0.729193490 Hartree
111	RY(3)C7	111	0.000766622	1.934846455 Hartree
112	RY(4)C7	112	0.000382777	0.748765645 Hartree
113	RY(5)C7	113	0.000179373	1.191203897 Hartree
114	RY(6)C7	114	0.000104966	2.212235628 Hartree
115	RY(7)C7	115	0.000043239	4.193860143 Hartree
116	RY(8)C7	116	0.000006959	2.221644706 Hartree
117	RY(9)C7	117	0.000001733	1.706412551 Hartree
118	RY(10)C7	118	0.000002165	2.303524386 Hartree
119	RY(1)C8	119	0.003565361	1.280192079 Hartree
120	RY(2)C8	120	0.002137980	0.848169316 Hartree
121	RY(3)C8	121	0.000716860	0.957137365 Hartree
122	RY(4)C8	122	0.000535270	1.654492811 Hartree
123	RY(5)C8	123	0.000221449	1.279854841 Hartree
124	RY(6)C8	124	0.000072888	2.444147714 Hartree
125	RY(7)C8	125	0.000043136	3.229067447 Hartree
126	RY(8)C8	126	0.000020505	2.894110771 Hartree
127	RY(9)C8	127	0.000018938	1.776192048 Hartree
128	RY(10)C8	128	0.000000537	2.336363140 Hartree
129	RY(1)H9	129	0.000856320	0.644204821 Hartree
130	RY(1)H10	130	0.000839931	0.581809334 Hartree
131	RY(1)H11	131	0.000780051	0.582660171 Hartree
132	RY(1)H12	132	0.000808028	0.582845187 Hartree
133	RY(1)H13	133	0.001227099	0.593762362 Hartree
134	RY(1)H14	134	0.000487612	0.603948691 Hartree
135	RY(1)H15	135	0.001894051	0.658631204 Hartree
136	RY(1)H16	136	0.001894051	0.658631204 Hartree

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