WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry	C6H10O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-309.87215689 Hartree
Dipole Moment	1.1042 Debye
Server	batch (569980)
CPU time	233 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.5325177	0.15118851656
b	2.3288601	0.07768241121
c	1.6399136	0.05470162962

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy	Actions
1	-	2	-	-19.16844 Ha
2	-	2	-	-10.23445 Ha
3	-	2	-	-10.18414 Ha
4	-	2	-	-10.18086 Ha
5	-	2	-	-10.17921 Ha
6	-	2	-	-10.17676 Ha
7	-	2	-	-10.16603 Ha
8	-	2	-	-1.04473 Ha
9	-	2	-	-0.82222 Ha
10	-	2	-	-0.73848 Ha
11	-	2	-	-0.72623 Ha
12	-	2	-	-0.62238 Ha
13	-	2	-	-0.60193 Ha
14	-	2	-	-0.54245 Ha
15	-	2	-	-0.49489 Ha
16	-	2	-	-0.45836 Ha
17	-	2	-	-0.44105 Ha
18	-	2	-	-0.42422 Ha
19	-	2	-	-0.39948 Ha
20	-	2	-	-0.39174 Ha
21	-	2	-	-0.38226 Ha
22	-	2	-	-0.35558 Ha
23	-	2	-	-0.34594 Ha
24	-	2	-	-0.32308 Ha
25	-	2	-	-0.31967 Ha
26	-	2	-	-0.30935 Ha
27	-	2	-	-0.20984 Ha
28	-	0	-	0.04622 Ha
29	-	0	-	0.08888 Ha
30	-	0	-	0.09489 Ha
31	-	0	-	0.13155 Ha
32	-	0	-	0.13628 Ha
33	-	0	-	0.15559 Ha
34	-	0	-	0.17214 Ha
35	-	0	-	0.17358 Ha
36	-	0	-	0.17848 Ha
37	-	0	-	0.19853 Ha
38	-	0	-	0.20499 Ha
39	-	0	-	0.21451 Ha
40	-	0	-	0.24127 Ha
41	-	0	-	0.25503 Ha
42	-	0	-	0.26918 Ha
43	-	0	-	0.29543 Ha
44	-	0	-	0.35295 Ha
45	-	0	-	0.45277 Ha
46	-	0	-	0.51875 Ha
47	-	0	-	0.53591 Ha
48	-	0	-	0.54243 Ha
49	-	0	-	0.56949 Ha
50	-	0	-	0.57287 Ha
51	-	0	-	0.60981 Ha
52	-	0	-	0.62263 Ha
53	-	0	-	0.64394 Ha
54	-	0	-	0.65285 Ha
55	-	0	-	0.66898 Ha
56	-	0	-	0.67397 Ha
57	-	0	-	0.70125 Ha
58	-	0	-	0.72508 Ha
59	-	0	-	0.7526 Ha
60	-	0	-	0.79769 Ha
61	-	0	-	0.82278 Ha
62	-	0	-	0.82989 Ha
63	-	0	-	0.85686 Ha
64	-	0	-	0.86384 Ha
65	-	0	-	0.87799 Ha
66	-	0	-	0.89671 Ha
67	-	0	-	0.90578 Ha
68	-	0	-	0.94106 Ha
69	-	0	-	0.94704 Ha
70	-	0	-	0.95943 Ha
71	-	0	-	0.96475 Ha
72	-	0	-	0.97925 Ha
73	-	0	-	0.99535 Ha
74	-	0	-	1.00701 Ha
75	-	0	-	1.06363 Ha
76	-	0	-	1.12131 Ha
77	-	0	-	1.16943 Ha
78	-	0	-	1.22932 Ha
79	-	0	-	1.31271 Ha
80	-	0	-	1.3777 Ha
81	-	0	-	1.42312 Ha
82	-	0	-	1.48478 Ha
83	-	0	-	1.49483 Ha
84	-	0	-	1.55257 Ha
85	-	0	-	1.63775 Ha
86	-	0	-	1.65691 Ha
87	-	0	-	1.73389 Ha
88	-	0	-	1.73747 Ha
89	-	0	-	1.77693 Ha
90	-	0	-	1.82703 Ha
91	-	0	-	1.85762 Ha
92	-	0	-	1.87222 Ha
93	-	0	-	1.89485 Ha
94	-	0	-	1.92219 Ha
95	-	0	-	1.93487 Ha
96	-	0	-	1.9697 Ha
97	-	0	-	1.99314 Ha
98	-	0	-	1.99814 Ha
99	-	0	-	2.03824 Ha
100	-	0	-	2.14799 Ha
101	-	0	-	2.17591 Ha
102	-	0	-	2.21438 Ha
103	-	0	-	2.2491 Ha
104	-	0	-	2.34912 Ha
105	-	0	-	2.37158 Ha
106	-	0	-	2.38056 Ha
107	-	0	-	2.39893 Ha
108	-	0	-	2.41569 Ha
109	-	0	-	2.46707 Ha
110	-	0	-	2.50197 Ha
111	-	0	-	2.5333 Ha
112	-	0	-	2.57505 Ha
113	-	0	-	2.60152 Ha
114	-	0	-	2.68653 Ha
115	-	0	-	2.71903 Ha
116	-	0	-	2.83254 Ha
117	-	0	-	2.99625 Ha
118	-	0	-	3.10362 Ha
119	-	0	-	3.9078 Ha
120	-	0	-	4.12444 Ha
121	-	0	-	4.2147 Ha
122	-	0	-	4.26828 Ha
123	-	0	-	4.44679 Ha
124	-	0	-	4.49724 Ha
125	-	0	-	4.64541 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.50858
2	C	0.32943
3	C	-0.35287
4	C	-0.47791
5	C	-0.46045
6	C	-0.45948
7	H	0.23220
8	H	0.24352
9	H	0.23016
10	H	0.24155
11	H	0.24387
12	H	0.23490
13	H	0.22859
14	O	-0.72371
15	H	0.49876
16	H	0.24705
17	H	0.25298

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	C1 Cor(1s)	1.999994073	-	-10.184097122 Hartree
2	C1 Val(2s)	1.045733599	-	-0.156443698 Hartree
3	C1 Ryd(3s)	0.000597788	-	1.467043071 Hartree
4	C1 Ryd(4s)	0.000041371	-	4.335273131 Hartree
5	C1 Val(2p)	1.084953313	-	-0.050105113 Hartree
6	C1 Ryd(3p)	0.003438209	-	0.700558056 Hartree
7	C1 Val(2p)	1.125999561	-	-0.059723306 Hartree
8	C1 Ryd(3p)	0.001744541	-	0.635921349 Hartree
9	C1 Val(2p)	1.239836150	-	-0.080489905 Hartree
10	C1 Ryd(3p)	0.002068868	-	0.815562277 Hartree
11	C1 Ryd(3d)	0.000847462	-	2.152319608 Hartree
12	C1 Ryd(3d)	0.000677048	-	1.996502981 Hartree
13	C1 Ryd(3d)	0.000981374	-	2.056461941 Hartree
14	C1 Ryd(3d)	0.000584567	-	2.211397478 Hartree
15	C1 Ryd(3d)	0.001079422	-	2.145654671 Hartree
16	C2 Cor(1s)	1.999995985	-	-10.234412717 Hartree
17	C2 Val(2s)	0.847082709	-	-0.070221198 Hartree
18	C2 Ryd(3s)	0.001478588	-	1.058669332 Hartree
19	C2 Ryd(4s)	0.000125944	-	4.156723874 Hartree
20	C2 Val(2p)	0.741363553	-	0.018725848 Hartree
21	C2 Ryd(3p)	0.006839596	-	0.889419447 Hartree
22	C2 Val(2p)	1.072806604	-	0.006648969 Hartree
23	C2 Ryd(3p)	0.003839936	-	0.884291507 Hartree
24	C2 Val(2p)	0.988901048	-	-0.097083822 Hartree
25	C2 Ryd(3p)	0.001883458	-	0.660075838 Hartree
26	C2 Ryd(3d)	0.001330549	-	2.445254388 Hartree
27	C2 Ryd(3d)	0.001699906	-	1.981432700 Hartree
28	C2 Ryd(3d)	0.000900528	-	1.983520649 Hartree
29	C2 Ryd(3d)	0.001728232	-	2.435861215 Hartree
30	C2 Ryd(3d)	0.000597308	-	2.278538786 Hartree
31	C3 Cor(1s)	1.999996485	-	-10.166007146 Hartree
32	C3 Val(2s)	0.968053907	-	-0.085803223 Hartree
33	C3 Ryd(3s)	0.000789376	-	1.079412578 Hartree
34	C3 Ryd(4s)	0.000066599	-	4.218928041 Hartree
35	C3 Val(2p)	1.075294209	-	-0.002926641 Hartree
36	C3 Ryd(3p)	0.004313673	-	0.894205501 Hartree
37	C3 Val(2p)	1.162666407	-	-0.014269931 Hartree
38	C3 Ryd(3p)	0.002427831	-	0.895895663 Hartree
39	C3 Val(2p)	1.133113749	-	-0.092720097 Hartree
40	C3 Ryd(3p)	0.002449088	-	0.643414910 Hartree
41	C3 Ryd(3d)	0.001179125	-	2.366430096 Hartree
42	C3 Ryd(3d)	0.000329227	-	1.932483871 Hartree
43	C3 Ryd(3d)	0.000729771	-	1.905059615 Hartree
44	C3 Ryd(3d)	0.000643317	-	2.332839082 Hartree
45	C3 Ryd(3d)	0.000816077	-	2.207039847 Hartree
46	C4 Cor(1s)	1.999994118	-	-10.180815695 Hartree
47	C4 Val(2s)	1.040360908	-	-0.149234747 Hartree
48	C4 Ryd(3s)	0.000568754	-	1.419621737 Hartree
49	C4 Ryd(4s)	0.000036130	-	4.342599674 Hartree
50	C4 Val(2p)	1.061878631	-	-0.036654000 Hartree
51	C4 Ryd(3p)	0.001553366	-	0.629525572 Hartree
52	C4 Val(2p)	1.137366602	-	-0.054079480 Hartree
53	C4 Ryd(3p)	0.003048116	-	0.709860452 Hartree
54	C4 Val(2p)	1.227010983	-	-0.071277783 Hartree
55	C4 Ryd(3p)	0.001890497	-	0.798883318 Hartree
56	C4 Ryd(3d)	0.000498561	-	2.101693715 Hartree
57	C4 Ryd(3d)	0.000802130	-	1.974503476 Hartree
58	C4 Ryd(3d)	0.001026950	-	2.117040824 Hartree
59	C4 Ryd(3d)	0.000867086	-	2.247925984 Hartree
60	C4 Ryd(3d)	0.001009172	-	2.135639493 Hartree
61	C5 Cor(1s)	1.999994244	-	-10.176723748 Hartree
62	C5 Val(2s)	1.039740167	-	-0.152579543 Hartree
63	C5 Ryd(3s)	0.000549208	-	1.441530919 Hartree
64	C5 Ryd(4s)	0.000039512	-	4.299339778 Hartree
65	C5 Val(2p)	1.189487665	-	-0.063076519 Hartree
66	C5 Ryd(3p)	0.003706985	-	0.817346295 Hartree
67	C5 Val(2p)	1.025029822	-	-0.033468721 Hartree
68	C5 Ryd(3p)	0.001309591	-	0.631454334 Hartree
69	C5 Val(2p)	1.194542468	-	-0.064208793 Hartree
70	C5 Ryd(3p)	0.001982085	-	0.745059201 Hartree
71	C5 Ryd(3d)	0.000558479	-	2.108933745 Hartree
72	C5 Ryd(3d)	0.000350355	-	1.960878403 Hartree
73	C5 Ryd(3d)	0.000476281	-	2.041879575 Hartree
74	C5 Ryd(3d)	0.001133056	-	2.166858292 Hartree
75	C5 Ryd(3d)	0.001549898	-	2.209821766 Hartree
76	C6 Cor(1s)	1.999994206	-	-10.179160604 Hartree
77	C6 Val(2s)	1.039650715	-	-0.154150862 Hartree
78	C6 Ryd(3s)	0.000574853	-	1.439793731 Hartree
79	C6 Ryd(4s)	0.000038917	-	4.302212344 Hartree
80	C6 Val(2p)	1.050734062	-	-0.041290752 Hartree
81	C6 Ryd(3p)	0.001647874	-	0.656980347 Hartree
82	C6 Val(2p)	1.156546130	-	-0.058279716 Hartree
83	C6 Ryd(3p)	0.003343444	-	0.780865318 Hartree
84	C6 Val(2p)	1.200680188	-	-0.066934733 Hartree
85	C6 Ryd(3p)	0.002212045	-	0.756944883 Hartree
86	C6 Ryd(3d)	0.000864025	-	2.113503917 Hartree
87	C6 Ryd(3d)	0.000361634	-	1.980201268 Hartree
88	C6 Ryd(3d)	0.000475033	-	2.025054913 Hartree
89	C6 Ryd(3d)	0.000811169	-	2.173016328 Hartree
90	C6 Ryd(3d)	0.001548437	-	2.210312064 Hartree
91	H7 Val(1s)	0.766152661	-	0.108020916 Hartree
92	H7 Ryd(2s)	0.001644777	-	0.678502184 Hartree
93	H8 Val(1s)	0.755303218	-	0.116880000 Hartree
94	H8 Ryd(2s)	0.001176489	-	0.658398889 Hartree
95	H9 Val(1s)	0.768094536	-	0.108007194 Hartree
96	H9 Ryd(2s)	0.001750139	-	0.680049233 Hartree
97	H10 Val(1s)	0.757225854	-	0.116742891 Hartree
98	H10 Ryd(2s)	0.001227659	-	0.660425636 Hartree
99	H11 Val(1s)	0.754818156	-	0.112301440 Hartree
100	H11 Ryd(2s)	0.001314654	-	0.666666451 Hartree
101	H12 Val(1s)	0.763311192	-	0.105517314 Hartree
102	H12 Ryd(2s)	0.001788994	-	0.679314026 Hartree
103	H13 Val(1s)	0.770222035	-	0.107299484 Hartree
104	H13 Ryd(2s)	0.001186856	-	0.630296794 Hartree
105	O14 Cor(1s)	1.999997688	-	-19.168392015 Hartree
106	O14 Val(2s)	1.669552651	-	-0.728259750 Hartree
107	O14 Ryd(3s)	0.000493952	-	1.989909278 Hartree
108	O14 Ryd(4s)	0.000037411	-	3.553244324 Hartree
109	O14 Val(2p)	1.492246137	-	-0.289056986 Hartree
110	O14 Ryd(3p)	0.001684913	-	1.122125549 Hartree
111	O14 Val(2p)	1.669263356	-	-0.305283284 Hartree
112	O14 Ryd(3p)	0.001223698	-	1.285520979 Hartree
113	O14 Val(2p)	1.879371318	-	-0.304078532 Hartree
114	O14 Ryd(3p)	0.001411544	-	0.974617486 Hartree
115	O14 Ryd(3d)	0.001714957	-	2.150920335 Hartree
116	O14 Ryd(3d)	0.000916696	-	1.948686300 Hartree
117	O14 Ryd(3d)	0.001255393	-	1.750702636 Hartree
118	O14 Ryd(3d)	0.002815139	-	2.461060004 Hartree
119	O14 Ryd(3d)	0.001721091	-	2.159508979 Hartree
120	H15 Val(1s)	0.499582011	-	0.154372088 Hartree
121	H15 Ryd(2s)	0.001659811	-	0.665247352 Hartree
122	H16 Val(1s)	0.751132902	-	0.103644458 Hartree
123	H16 Ryd(2s)	0.001820554	-	0.676514358 Hartree
124	H17 Val(1s)	0.745176560	-	0.109066668 Hartree
125	H17 Ryd(2s)	0.001840316	-	0.666561029 Hartree

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994073	-	-10.184097122 Hartree
2	CR(1)C2 s(100.00%)	1.999995985	-	-10.234412717 Hartree
3	CR(1)C3 s(100.00%)	1.999996485	-	-10.166007146 Hartree
4	CR(1)C4 s(100.00%)	1.999994118	-	-10.180815695 Hartree
5	CR(1)C5 s(100.00%)	1.999994244	-	-10.176723748 Hartree
6	CR(1)C6 s(100.00%)	1.999994206	-	-10.179160604 Hartree
7	CR(1)O14 s(100.00%)	1.999997688	-	-19.168392015 Hartree
8	LP(1)O14 s(45.02%)p1.22(54.91%)d0.00(0.07%)	1.980706455	-	-0.509881913 Hartree
9	LP(2)O14 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.881921985	-	-0.305785923 Hartree
10	BD(1)C1(C2) 1s(26.79%)p2.73(73.15%)d0.00(0.06%)	1.009412522	-	-0.053943280 Hartree
11	BD(1)C2(C1) 2s(33.70%)p1.97(66.25%)d0.00(0.05%)	0.994432058	-	-0.050004042 Hartree
12	BD(1)C1(C6) 1s(27.71%)p2.61(72.24%)d0.00(0.05%)	1.010967538	-	-0.057233944 Hartree
13	BD(1)C6(C1) 6s(26.58%)p2.76(73.36%)d0.00(0.05%)	0.981420453	-	-0.050589402 Hartree
14	BD(1)C1(H16) 1s(22.53%)p3.44(77.39%)d0.00(0.08%)	1.237833603	-	-0.110200679 Hartree
15	BD(1)H16(C1) 16s(100.00%)	0.751123640	-	0.105703717 Hartree
16	BD(1)C1(H17) 1s(22.97%)p3.35(76.95%)d0.00(0.08%)	1.242974824	-	-0.108364497 Hartree
17	BD(1)H17(C1) 17s(100.00%)	0.745169504	-	0.110873445 Hartree
18	BD(1)C2(C3) 2s(41.77%)p1.39(58.18%)d0.00(0.05%)	1.010092608	-	0.025863159 Hartree
19	BD(1)C3(C2) 3s(37.70%)p1.65(62.22%)d0.00(0.08%)	0.997624635	-	0.039025385 Hartree
20	BD(2)C2(C3) 2s(0.00%)p1.00(99.90%)d0.00(0.09%)	0.989228167	-	-0.098097630 Hartree
21	BD(2)C3(C2) 3s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.134242221	-	-0.094223325 Hartree
22	BD(1)C2(O14) 2s(24.36%)p3.10(75.45%)d0.01(0.19%)	0.661874892	-	-0.005505138 Hartree
23	BD(1)O14(C2) 14s(34.30%)p1.91(65.56%)d0.00(0.14%)	1.359803555	-	-0.410458730 Hartree
24	BD(1)C3(C4) 3s(33.56%)p1.98(66.39%)d0.00(0.05%)	0.993210040	-	-0.028941655 Hartree
25	BD(1)C4(C3) 4s(27.24%)p2.67(72.71%)d0.00(0.06%)	0.998388291	-	-0.040391414 Hartree
26	BD(1)C3(H13) 3s(28.66%)p2.49(71.26%)d0.00(0.08%)	1.219914116	-	-0.094716281 Hartree
27	BD(1)H13(C3) 13s(100.00%)	0.770218784	-	0.108440350 Hartree
28	BD(1)C4(C5) 4s(27.37%)p2.65(72.59%)d0.00(0.05%)	1.004613071	-	-0.051690306 Hartree
29	BD(1)C5(C4) 5s(26.86%)p2.72(73.09%)d0.00(0.05%)	0.992194729	-	-0.049312759 Hartree
30	BD(1)C4(H11) 4s(22.90%)p3.36(77.01%)d0.00(0.08%)	1.236287200	-	-0.100220472 Hartree
31	BD(1)H11(C4) 11s(100.00%)	0.754814288	-	0.113627147 Hartree
32	BD(1)C4(H12) 4s(22.48%)p3.44(77.43%)d0.00(0.09%)	1.232000656	-	-0.102035509 Hartree
33	BD(1)H12(C4) 12s(100.00%)	0.763299750	-	0.107776206 Hartree
34	BD(1)C5(C6) 5s(26.98%)p2.71(72.97%)d0.00(0.05%)	0.997603005	-	-0.050634404 Hartree
35	BD(1)C6(C5) 6s(27.20%)p2.68(72.75%)d0.00(0.05%)	1.003456906	-	-0.052727793 Hartree
36	BD(1)C5(H9) 5s(22.63%)p3.42(77.28%)d0.00(0.09%)	1.228576245	-	-0.099120959 Hartree
37	BD(1)H9(C5) 9s(100.00%)	0.768087902	-	0.109723523 Hartree
38	BD(1)C5(H10) 5s(23.49%)p3.25(76.42%)d0.00(0.09%)	1.235778041	-	-0.097881045 Hartree
39	BD(1)H10(C5) 10s(100.00%)	0.757223709	-	0.117728561 Hartree
40	BD(1)C6(H7) 6s(22.67%)p3.41(77.24%)d0.00(0.09%)	1.230343693	-	-0.101211416 Hartree
41	BD(1)H7(C6) 7s(100.00%)	0.766146697	-	0.109651335 Hartree
42	BD(1)C6(H8) 6s(23.50%)p3.25(76.42%)d0.00(0.09%)	1.237789125	-	-0.099830234 Hartree
43	BD(1)H8(C6) 8s(100.00%)	0.755301253	-	0.117825713 Hartree
44	BD(1)O14(H15) 14s(20.64%)p3.84(79.17%)d0.01(0.19%)	1.498333408	-	-0.401309811 Hartree
45	BD(1)H15(O14) 15s(100.00%)	0.499565093	-	0.158264197 Hartree
46	RY(1)C1 s(0.13%)p99.99(94.88%)d37.93(4.99%)	0.003567671	-	0.865885304 Hartree
47	RY(2)C1 s(4.14%)p20.00(82.84%)d3.14(13.02%)	0.001892653	-	1.028738419 Hartree
48	RY(3)C1 s(1.25%)p63.13(79.14%)d15.63(19.60%)	0.001126237	-	0.951393934 Hartree
49	RY(4)C1 s(31.69%)p0.04(1.17%)d2.12(67.13%)	0.000389681	-	1.868197605 Hartree
50	RY(5)C1 s(56.17%)p0.06(3.17%)d0.72(40.66%)	0.000262687	-	1.801755110 Hartree
51	RY(6)C1 s(0.43%)p8.84(3.77%)d99.99(95.80%)	0.000096951	-	2.166982972 Hartree
52	RY(7)C1 s(16.42%)p0.38(6.31%)d4.71(77.27%)	0.000028586	-	2.386664723 Hartree
53	RY(8)C1 s(48.59%)p0.24(11.63%)d0.82(39.77%)	0.000019527	-	2.845381438 Hartree
54	RY(9)C1 s(4.04%)p0.83(3.34%)d22.93(92.63%)	0.000008638	-	1.966708041 Hartree
55	RY(10)C1 s(37.14%)p0.38(14.00%)d1.32(48.86%)	0.000002155	-	2.617967392 Hartree
56	RY(1)C2 s(1.96%)p49.03(96.29%)d0.89(1.75%)	0.006364528	-	0.864395745 Hartree
57	RY(2)C2 s(0.24%)p99.99(76.97%)d95.82(22.79%)	0.002667057	-	1.289867920 Hartree
58	RY(3)C2 s(1.18%)p6.37(7.51%)d77.42(91.31%)	0.002003047	-	1.903706207 Hartree
59	RY(4)C2 s(9.61%)p6.48(62.29%)d2.92(28.10%)	0.001775394	-	1.058992476 Hartree
60	RY(5)C2 s(43.79%)p0.27(11.99%)d1.01(44.21%)	0.001228543	-	1.617686314 Hartree
61	RY(6)C2 s(15.99%)p0.76(12.15%)d4.49(71.85%)	0.000627418	-	2.018167305 Hartree
62	RY(7)C2 s(43.10%)p0.22(9.28%)d1.10(47.61%)	0.000191072	-	2.084582848 Hartree
63	RY(8)C2 s(80.59%)p0.05(4.09%)d0.19(15.32%)	0.000068672	-	3.843773912 Hartree
64	RY(9)C2 s(3.18%)p5.92(18.82%)d24.55(78.01%)	0.000018884	-	1.835533834 Hartree
65	RY(10)C2 s(0.52%)p1.55(0.81%)d99.99(98.66%)	0.000005619	-	2.242894622 Hartree
66	RY(1)C3 s(2.26%)p41.57(93.85%)d1.73(3.90%)	0.003598240	-	1.080173457 Hartree
67	RY(2)C3 s(2.47%)p35.82(88.58%)d3.62(8.95%)	0.002148949	-	0.783186645 Hartree
68	RY(3)C3 s(3.22%)p26.85(86.45%)d3.21(10.34%)	0.001469773	-	0.968286935 Hartree
69	RY(4)C3 s(84.32%)p0.07(5.90%)d0.12(9.78%)	0.000376872	-	1.267337867 Hartree
70	RY(5)C3 s(2.09%)p0.71(1.48%)d46.11(96.43%)	0.000120546	-	2.267058991 Hartree
71	RY(6)C3 s(0.66%)p13.80(9.14%)d99.99(90.20%)	0.000098576	-	1.906913232 Hartree
72	RY(7)C3 s(24.76%)p0.42(10.40%)d2.62(64.84%)	0.000040417	-	2.494834252 Hartree
73	RY(8)C3 s(22.93%)p0.06(1.28%)d3.30(75.78%)	0.000014751	-	2.337736548 Hartree
74	RY(9)C3 s(46.75%)p0.06(2.76%)d1.08(50.49%)	0.000010625	-	2.845806589 Hartree
75	RY(10)C3 s(10.60%)p0.04(0.38%)d8.40(89.02%)	0.000002594	-	2.507510672 Hartree
76	RY(1)C4 s(0.77%)p99.99(91.24%)d10.36(7.99%)	0.003116087	-	0.952256910 Hartree
77	RY(2)C4 s(3.11%)p25.01(77.66%)d6.19(19.23%)	0.001534747	-	1.056723961 Hartree
78	RY(3)C4 s(4.13%)p20.54(84.90%)d2.65(10.97%)	0.001180869	-	0.836949209 Hartree
79	RY(4)C4 s(3.25%)p1.16(3.78%)d28.57(92.96%)	0.000489294	-	1.935995354 Hartree
80	RY(5)C4 s(70.14%)p0.04(2.52%)d0.39(27.34%)	0.000224357	-	1.753686707 Hartree
81	RY(6)C4 s(22.97%)p0.20(4.68%)d3.15(72.35%)	0.000054457	-	2.519264602 Hartree
82	RY(7)C4 s(45.26%)p0.26(11.81%)d0.95(42.93%)	0.000014768	-	2.518901646 Hartree
83	RY(8)C4 s(29.26%)p0.25(7.34%)d2.17(63.40%)	0.000007390	-	2.595618033 Hartree
84	RY(9)C4 s(14.39%)p0.06(0.90%)d5.89(84.72%)	0.000005868	-	2.347336612 Hartree
85	RY(10)C4 s(6.73%)p2.29(15.44%)d11.57(77.83%)	0.000000832	-	1.943652902 Hartree
86	RY(1)C5 s(2.23%)p40.64(90.54%)d3.24(7.23%)	0.003652344	-	1.105501464 Hartree
87	RY(2)C5 s(3.28%)p22.59(74.10%)d6.90(22.62%)	0.001263402	-	1.006246109 Hartree
88	RY(3)C5 s(0.37%)p99.99(90.06%)d25.75(9.57%)	0.000661502	-	0.799387711 Hartree
89	RY(4)C5 s(69.66%)p0.09(6.58%)d0.34(23.76%)	0.000312880	-	1.692432124 Hartree
90	RY(5)C5 s(5.67%)p0.36(2.02%)d16.29(92.32%)	0.000200107	-	1.916096956 Hartree
91	RY(6)C5 s(14.88%)p0.60(8.93%)d5.12(76.19%)	0.000116109	-	2.237766318 Hartree
92	RY(7)C5 s(3.16%)p3.67(11.61%)d26.94(85.23%)	0.000082173	-	2.079160425 Hartree
93	RY(8)C5 s(9.64%)p0.69(6.62%)d8.69(83.74%)	0.000007380	-	1.861288327 Hartree
94	RY(9)C5 s(7.36%)p0.91(6.69%)d11.68(85.95%)	0.000006397	-	2.027732768 Hartree
95	RY(10)C5 s(83.80%)p0.04(3.09%)d0.16(13.11%)	0.000001258	-	3.681105698 Hartree
96	RY(1)C6 s(2.36%)p38.48(90.65%)d2.97(7.00%)	0.003759571	-	1.103538552 Hartree
97	RY(2)C6 s(2.05%)p36.57(75.08%)d11.14(22.87%)	0.001298189	-	1.003534553 Hartree
98	RY(3)C6 s(2.57%)p33.96(87.35%)d3.92(10.08%)	0.000686701	-	0.825786863 Hartree
99	RY(4)C6 s(74.85%)p0.08(6.18%)d0.25(18.97%)	0.000346414	-	1.667380731 Hartree
100	RY(5)C6 s(0.56%)p3.09(1.72%)d99.99(97.72%)	0.000195022	-	1.896269035 Hartree
101	RY(6)C6 s(1.72%)p4.67(8.03%)d52.48(90.25%)	0.000088544	-	2.088908039 Hartree
102	RY(7)C6 s(19.55%)p0.73(14.21%)d3.39(66.24%)	0.000084772	-	2.308177543 Hartree
103	RY(8)C6 s(21.57%)p0.45(9.79%)d3.18(68.64%)	0.000011521	-	2.087696073 Hartree
104	RY(9)C6 s(4.08%)p0.27(1.09%)d23.27(94.83%)	0.000006504	-	1.960988020 Hartree
105	RY(10)C6 s(70.74%)p0.09(6.13%)d0.33(23.13%)	0.000001109	-	3.480308486 Hartree
106	RY(1)H7 s(100.00%)	0.001650741	-	0.676871765 Hartree
107	RY(1)H8 s(100.00%)	0.001178453	-	0.657453176 Hartree
108	RY(1)H9 s(100.00%)	0.001756773	-	0.678332904 Hartree
109	RY(1)H10 s(100.00%)	0.001229803	-	0.659439966 Hartree
110	RY(1)H11 s(100.00%)	0.001318522	-	0.665340744 Hartree
111	RY(1)H12 s(100.00%)	0.001800436	-	0.677055134 Hartree
112	RY(1)H13 s(100.00%)	0.001190107	-	0.629155928 Hartree
113	RY(1)O14 s(0.01%)p99.99(89.27%)d99.99(10.72%)	0.001406821	-	1.026491640 Hartree
114	RY(2)O14 s(10.42%)p7.59(79.06%)d1.01(10.51%)	0.001364407	-	1.253068259 Hartree
115	RY(3)O14 s(56.77%)p0.68(38.71%)d0.08(4.51%)	0.000112855	-	1.741407527 Hartree
116	RY(4)O14 s(19.55%)p2.25(43.98%)d1.87(36.48%)	0.000026259	-	1.611517452 Hartree
117	RY(5)O14 s(28.84%)p0.44(12.67%)d2.03(58.48%)	0.000015525	-	2.609399942 Hartree
118	RY(6)O14 s(6.59%)p2.53(16.67%)d11.65(76.74%)	0.000011428	-	1.779450582 Hartree
119	RY(7)O14 s(16.46%)p0.06(0.99%)d5.02(82.55%)	0.000003344	-	2.344301432 Hartree
120	RY(8)O14 s(60.02%)p0.15(9.00%)d0.52(30.98%)	0.000001319	-	2.745278732 Hartree
121	RY(9)O14 s(0.36%)p24.93(9.02%)d99.99(90.62%)	0.000000173	-	1.879991678 Hartree
122	RY(10)O14 s(1.02%)p1.08(1.09%)d96.41(97.89%)	0.000000723	-	2.406146453 Hartree
123	RY(1)H15 s(100.00%)	0.001676729	-	0.661355242 Hartree
124	RY(1)H16 s(100.00%)	0.001829816	-	0.674455099 Hartree
125	RY(1)H17 s(100.00%)	0.001847372	-	0.664754253 Hartree

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy	Actions
1	CR(1)C1	39	1.999994073	-	-10.184097122 Hartree
2	CR(1)C2	40	1.999995985	-	-10.234412717 Hartree
3	CR(1)C3	41	1.999996485	-	-10.166007146 Hartree
4	CR(1)C4	42	1.999994118	-	-10.180815695 Hartree
5	CR(1)C5	43	1.999994244	-	-10.176723748 Hartree
6	CR(1)C6	44	1.999994206	-	-10.179160604 Hartree
7	CR(1)O14	45	1.999997688	-	-19.168392015 Hartree
8	LP(1)O14	46	1.980706455	-	-0.509881913 Hartree
9	LP(2)O14	47	1.881921985	-	-0.305785923 Hartree
10	BD(1)C1-C2	48, 49	1.975244877	-	-0.535578053 Hartree
11	BD(1)C1-C6	50, 51	1.980504811	-	-0.502308520 Hartree
12	BD(1)C1-H16	52, 53	1.971675723	-	-0.455479699 Hartree
13	BD(1)C1-H17	54, 55	1.974557812	-	-0.456496586 Hartree
14	BD(1)C2-C3	56, 57	1.986685775	-	-0.614602646 Hartree
15	BD(2)C2-C3	58, 59	1.960259665	-	-0.258634715 Hartree
16	BD(1)C2-O14	60, 61	1.994001970	-	-0.776679604 Hartree
17	BD(1)C3-C4	62, 63	1.976619475	-	-0.512044858 Hartree
18	BD(1)C3-H13	64, 65	1.976697032	-	-0.466805307 Hartree
19	BD(1)C4-C5	66, 67	1.984317906	-	-0.497315356 Hartree
20	BD(1)C4-H11	68, 69	1.977192135	-	-0.450015046 Hartree
21	BD(1)C4-H12	70, 71	1.974953671	-	-0.448196035 Hartree
22	BD(1)C5-C6	72, 73	1.985867760	-	-0.498747173 Hartree
23	BD(1)C5-H9	74, 75	1.982310178	-	-0.448654052 Hartree
24	BD(1)C5-H10	76, 77	1.982460052	-	-0.451057136 Hartree
25	BD(1)C6-H7	78, 79	1.982367349	-	-0.450454888 Hartree
26	BD(1)C6-H8	80, 81	1.982700810	-	-0.452740347 Hartree
27	BD(1)O14-H15	82, 83	1.988663755	-	-0.673890498 Hartree
28	BD*(1)C1-C2		0.028599702	-	0.431630730 Hartree
29	BD*(1)C1-C6		0.011883181	-	0.394485175 Hartree
30	BD*(1)C1-H16		0.017281520	-	0.450982737 Hartree
31	BD*(1)C1-H17		0.013586515	-	0.459005535 Hartree
32	BD*(1)C2-C3		0.021031469	-	0.679491190 Hartree
33	BD*(2)C2-C3		0.163210723	-	0.066313760 Hartree
34	BD*(1)C2-O14		0.027676477	-	0.360715736 Hartree
35	BD*(1)C3-C4		0.014978856	-	0.442711789 Hartree
36	BD*(1)C3-H13		0.013435869	-	0.480529375 Hartree
37	BD*(1)C4-C5		0.012489894	-	0.396312291 Hartree
38	BD*(1)C4-H11		0.013909353	-	0.463421721 Hartree
39	BD*(1)C4-H12		0.020346736	-	0.453936732 Hartree
40	BD*(1)C5-C6		0.015192152	-	0.395384976 Hartree
41	BD*(1)C5-H9		0.014353970	-	0.459256616 Hartree
42	BD*(1)C5-H10		0.010541698	-	0.470904652 Hartree
43	BD*(1)C6-H7		0.014123041	-	0.458894808 Hartree
44	BD*(1)C6-H8		0.010389568	-	0.470735826 Hartree
45	BD*(1)O14-H15		0.009234746	-	0.430844884 Hartree
46	RY(1)C1	84	0.003567671	-	0.865885304 Hartree
47	RY(2)C1	85	0.001892653	-	1.028738419 Hartree
48	RY(3)C1	86	0.001126237	-	0.951393934 Hartree
49	RY(4)C1	87	0.000389681	-	1.868197605 Hartree
50	RY(5)C1	88	0.000262687	-	1.801755110 Hartree
51	RY(6)C1	89	0.000096951	-	2.166982972 Hartree
52	RY(7)C1	90	0.000028586	-	2.386664723 Hartree
53	RY(8)C1	91	0.000019527	-	2.845381438 Hartree
54	RY(9)C1	92	0.000008638	-	1.966708041 Hartree
55	RY(10)C1	93	0.000002155	-	2.617967392 Hartree
56	RY(1)C2	94	0.006364528	-	0.864395745 Hartree
57	RY(2)C2	95	0.002667057	-	1.289867920 Hartree
58	RY(3)C2	96	0.002003047	-	1.903706207 Hartree
59	RY(4)C2	97	0.001775394	-	1.058992476 Hartree
60	RY(5)C2	98	0.001228543	-	1.617686314 Hartree
61	RY(6)C2	99	0.000627418	-	2.018167305 Hartree
62	RY(7)C2	100	0.000191072	-	2.084582848 Hartree
63	RY(8)C2	101	0.000068672	-	3.843773912 Hartree
64	RY(9)C2	102	0.000018884	-	1.835533834 Hartree
65	RY(10)C2	103	0.000005619	-	2.242894622 Hartree
66	RY(1)C3	104	0.003598240	-	1.080173457 Hartree
67	RY(2)C3	105	0.002148949	-	0.783186645 Hartree
68	RY(3)C3	106	0.001469773	-	0.968286935 Hartree
69	RY(4)C3	107	0.000376872	-	1.267337867 Hartree
70	RY(5)C3	108	0.000120546	-	2.267058991 Hartree
71	RY(6)C3	109	0.000098576	-	1.906913232 Hartree
72	RY(7)C3	110	0.000040417	-	2.494834252 Hartree
73	RY(8)C3	111	0.000014751	-	2.337736548 Hartree
74	RY(9)C3	112	0.000010625	-	2.845806589 Hartree
75	RY(10)C3	113	0.000002594	-	2.507510672 Hartree
76	RY(1)C4	114	0.003116087	-	0.952256910 Hartree
77	RY(2)C4	115	0.001534747	-	1.056723961 Hartree
78	RY(3)C4	116	0.001180869	-	0.836949209 Hartree
79	RY(4)C4	117	0.000489294	-	1.935995354 Hartree
80	RY(5)C4	118	0.000224357	-	1.753686707 Hartree
81	RY(6)C4	119	0.000054457	-	2.519264602 Hartree
82	RY(7)C4	120	0.000014768	-	2.518901646 Hartree
83	RY(8)C4	121	0.000007390	-	2.595618033 Hartree
84	RY(9)C4	122	0.000005868	-	2.347336612 Hartree
85	RY(10)C4	123	0.000000832	-	1.943652902 Hartree
86	RY(1)C5	124	0.003652344	-	1.105501464 Hartree
87	RY(2)C5	125	0.001263402	-	1.006246109 Hartree
88	RY(3)C5	126	0.000661502	-	0.799387711 Hartree
89	RY(4)C5	127	0.000312880	-	1.692432124 Hartree
90	RY(5)C5	128	0.000200107	-	1.916096956 Hartree
91	RY(6)C5	129	0.000116109	-	2.237766318 Hartree
92	RY(7)C5	130	0.000082173	-	2.079160425 Hartree
93	RY(8)C5	131	0.000007380	-	1.861288327 Hartree
94	RY(9)C5	132	0.000006397	-	2.027732768 Hartree
95	RY(10)C5	133	0.000001258	-	3.681105698 Hartree
96	RY(1)C6	134	0.003759571	-	1.103538552 Hartree
97	RY(2)C6	135	0.001298189	-	1.003534553 Hartree
98	RY(3)C6	136	0.000686701	-	0.825786863 Hartree
99	RY(4)C6	137	0.000346414	-	1.667380731 Hartree
100	RY(5)C6	138	0.000195022	-	1.896269035 Hartree
101	RY(6)C6	139	0.000088544	-	2.088908039 Hartree
102	RY(7)C6	140	0.000084772	-	2.308177543 Hartree
103	RY(8)C6	141	0.000011521	-	2.087696073 Hartree
104	RY(9)C6	142	0.000006504	-	1.960988020 Hartree
105	RY(10)C6	143	0.000001109	-	3.480308486 Hartree
106	RY(1)H7	144	0.001650741	-	0.676871765 Hartree
107	RY(1)H8	145	0.001178453	-	0.657453176 Hartree
108	RY(1)H9	146	0.001756773	-	0.678332904 Hartree
109	RY(1)H10	147	0.001229803	-	0.659439966 Hartree
110	RY(1)H11	148	0.001318522	-	0.665340744 Hartree
111	RY(1)H12	149	0.001800436	-	0.677055134 Hartree
112	RY(1)H13	150	0.001190107	-	0.629155928 Hartree
113	RY(1)O14	151	0.001406821	-	1.026491640 Hartree
114	RY(2)O14	152	0.001364407	-	1.253068259 Hartree
115	RY(3)O14	153	0.000112855	-	1.741407527 Hartree
116	RY(4)O14	154	0.000026259	-	1.611517452 Hartree
117	RY(5)O14	155	0.000015525	-	2.609399942 Hartree
118	RY(6)O14	156	0.000011428	-	1.779450582 Hartree
119	RY(7)O14	157	0.000003344	-	2.344301432 Hartree
120	RY(8)O14	158	0.000001319	-	2.745278732 Hartree
121	RY(9)O14	159	0.000000173	-	1.879991678 Hartree
122	RY(10)O14	160	0.000000723	-	2.406146453 Hartree
123	RY(1)H15	161	0.001676729	-	0.661355242 Hartree
124	RY(1)H16	162	0.001829816	-	0.674455099 Hartree
125	RY(1)H17	163	0.001847372	-	0.664754253 Hartree

... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945