WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H7O(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-308.059755949 Hartree
Dipole Moment	3.7051 Debye
Server	batch (125547)
CPU time	85.8 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	25.8809697	0.86329622408
b	0.8187482	0.02731050025
c	0.7936413	0.02647302421

Atom	Symbol	Charge
1	C	-0.178861
2	C	-0.105086
3	C	-0.214027
4	C	0.187499
5	O	-0.581051
6	H	-0.006641
7	H	0.049299
8	H	0.065654
9	C	-0.041639
10	C	-0.429051
11	H	0.074004
12	H	0.066554
13	H	0.062990
14	H	0.050356

Display Range		- / 119
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-18.91746 Hartree
2	-	2	-10.06131 Hartree
3	-	2	-10.03321 Hartree
4	-	2	-10.02507 Hartree
5	-	2	-10.01008 Hartree
6	-	2	-9.99947 Hartree
7	-	2	-9.98361 Hartree
8	-	2	-0.80719 Hartree
9	-	2	-0.63593 Hartree
10	-	2	-0.58967 Hartree
11	-	2	-0.51786 Hartree
12	-	2	-0.42606 Hartree
13	-	2	-0.38544 Hartree
14	-	2	-0.36795 Hartree
15	-	2	-0.29887 Hartree
16	-	2	-0.28896 Hartree
17	-	2	-0.24129 Hartree
18	-	2	-0.23779 Hartree
19	-	2	-0.20224 Hartree
20	-	2	-0.19720 Hartree
21	-	2	-0.18466 Hartree
22	-	2	-0.17862 Hartree
23	-	2	-0.15212 Hartree
24	-	2	-0.08770 Hartree
25	-	2	-0.04769 Hartree
26	-	2	0.01067 Hartree
27	-	0	0.14888 Hartree
28	-	0	0.23671 Hartree
29	-	0	0.25038 Hartree
30	-	0	0.26602 Hartree
31	-	0	0.28520 Hartree
32	-	0	0.29347 Hartree
33	-	0	0.31619 Hartree
34	-	0	0.33088 Hartree
35	-	0	0.33790 Hartree
36	-	0	0.35179 Hartree
37	-	0	0.42682 Hartree
38	-	0	0.47138 Hartree
39	-	0	0.52130 Hartree
40	-	0	0.53690 Hartree
41	-	0	0.56070 Hartree
42	-	0	0.58026 Hartree
43	-	0	0.67962 Hartree
44	-	0	0.68990 Hartree
45	-	0	0.71400 Hartree
46	-	0	0.71645 Hartree
47	-	0	0.76393 Hartree
48	-	0	0.76420 Hartree
49	-	0	0.77675 Hartree
50	-	0	0.78498 Hartree
51	-	0	0.79445 Hartree
52	-	0	0.82730 Hartree
53	-	0	0.84783 Hartree
54	-	0	0.86065 Hartree
55	-	0	0.87076 Hartree
56	-	0	0.87988 Hartree
57	-	0	0.98625 Hartree
58	-	0	0.99876 Hartree
59	-	0	1.01112 Hartree
60	-	0	1.02443 Hartree
61	-	0	1.03460 Hartree
62	-	0	1.05788 Hartree
63	-	0	1.06720 Hartree
64	-	0	1.08506 Hartree
65	-	0	1.11904 Hartree
66	-	0	1.15836 Hartree
67	-	0	1.18716 Hartree
68	-	0	1.20144 Hartree
69	-	0	1.22157 Hartree
70	-	0	1.23260 Hartree
71	-	0	1.27719 Hartree
72	-	0	1.30446 Hartree
73	-	0	1.42347 Hartree
74	-	0	1.46060 Hartree
75	-	0	1.49641 Hartree
76	-	0	1.51027 Hartree
77	-	0	1.52518 Hartree
78	-	0	1.59232 Hartree
79	-	0	1.63118 Hartree
80	-	0	1.67278 Hartree
81	-	0	1.74197 Hartree
82	-	0	1.79811 Hartree
83	-	0	1.82576 Hartree
84	-	0	1.91500 Hartree
85	-	0	1.96258 Hartree
86	-	0	2.01686 Hartree
87	-	0	2.02633 Hartree
88	-	0	2.04122 Hartree
89	-	0	2.05449 Hartree
90	-	0	2.10028 Hartree
91	-	0	2.13321 Hartree
92	-	0	2.15517 Hartree
93	-	0	2.18123 Hartree
94	-	0	2.22866 Hartree
95	-	0	2.29743 Hartree
96	-	0	2.31044 Hartree
97	-	0	2.39923 Hartree
98	-	0	2.45295 Hartree
99	-	0	2.49643 Hartree
100	-	0	2.51029 Hartree
101	-	0	2.55771 Hartree
102	-	0	2.65149 Hartree
103	-	0	2.65306 Hartree
104	-	0	2.68697 Hartree
105	-	0	2.80894 Hartree
106	-	0	2.81354 Hartree
107	-	0	3.00935 Hartree
108	-	0	3.05237 Hartree
109	-	0	3.08245 Hartree
110	-	0	3.16040 Hartree
111	-	0	3.24554 Hartree
112	-	0	3.27573 Hartree
113	-	0	4.08271 Hartree
114	-	0	4.25462 Hartree
115	-	0	4.28574 Hartree
116	-	0	4.34655 Hartree
117	-	0	4.43173 Hartree
118	-	0	4.56890 Hartree
119	-	0	4.69742 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.38400
2	C	-0.19152
3	C	-0.47233
4	C	0.28383
5	O	-0.68693
6	H	0.08572
7	H	0.20340
8	H	0.19419
9	C	-0.22596
10	C	-0.57702
11	H	0.18617
12	H	0.18761
13	H	0.19731
14	H	0.19953

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997897	-9.999457968 Hartree
2	C1 Val(2s)	0.943725318	0.095682822 Hartree
3	C1 Ryd(3s)	0.000676919	1.373340992 Hartree
4	C1 Ryd(4s)	0.000047843	4.210424705 Hartree
5	C1 Val(2p)	1.054183997	0.181712283 Hartree
6	C1 Ryd(3p)	0.003605103	0.918198496 Hartree
7	C1 Val(2p)	1.168631641	0.136913966 Hartree
8	C1 Ryd(3p)	0.004566561	1.243652368 Hartree
9	C1 Val(2p)	1.202532041	0.071073402 Hartree
10	C1 Ryd(3p)	0.002910649	0.791900853 Hartree
11	C1 Ryd(3d)	0.000658818	2.558413629 Hartree
12	C1 Ryd(3d)	0.000450275	2.131814120 Hartree
13	C1 Ryd(3d)	0.000299810	1.985952168 Hartree
14	C1 Ryd(3d)	0.001012575	2.573872289 Hartree
15	C1 Ryd(3d)	0.000701750	2.420024115 Hartree
16	C2 Cor(1s)	1.999997964	-10.025045612 Hartree
17	C2 Val(2s)	0.953304423	0.090139821 Hartree
18	C2 Ryd(3s)	0.000741389	1.396708396 Hartree
19	C2 Ryd(4s)	0.000055217	4.166903850 Hartree
20	C2 Val(2p)	1.096282286	0.180109786 Hartree
21	C2 Ryd(3p)	0.003033575	0.977324181 Hartree
22	C2 Val(2p)	1.166754697	0.127453518 Hartree
23	C2 Ryd(3p)	0.005250650	1.236349365 Hartree
24	C2 Val(2p)	0.961480721	0.073453025 Hartree
25	C2 Ryd(3p)	0.000599454	0.785386909 Hartree
26	C2 Ryd(3d)	0.000677458	2.539584116 Hartree
27	C2 Ryd(3d)	0.001306272	2.124285706 Hartree
28	C2 Ryd(3d)	0.000190202	1.960013745 Hartree
29	C2 Ryd(3d)	0.001090619	2.597188289 Hartree
30	C2 Ryd(3d)	0.000759238	2.376807965 Hartree
31	C3 Cor(1s)	1.999997841	-9.983597648 Hartree
32	C3 Val(2s)	0.980409994	0.086397416 Hartree
33	C3 Ryd(3s)	0.000935706	1.191941051 Hartree
34	C3 Ryd(4s)	0.000104236	4.423106574 Hartree
35	C3 Val(2p)	1.069766666	0.183299421 Hartree
36	C3 Ryd(3p)	0.004846288	0.950610292 Hartree
37	C3 Val(2p)	1.171279123	0.144123628 Hartree
38	C3 Ryd(3p)	0.003787072	1.232201428 Hartree
39	C3 Val(2p)	1.234641081	0.077948758 Hartree
40	C3 Ryd(3p)	0.003440539	0.802514513 Hartree
41	C3 Ryd(3d)	0.000826129	2.571295818 Hartree
42	C3 Ryd(3d)	0.000350899	2.129738393 Hartree
43	C3 Ryd(3d)	0.000347645	1.995388960 Hartree
44	C3 Ryd(3d)	0.000877232	2.560175618 Hartree
45	C3 Ryd(3d)	0.000724527	2.425621867 Hartree
46	C4 Cor(1s)	1.999997291	-10.061284264 Hartree
47	C4 Val(2s)	0.909013965	0.076744423 Hartree
48	C4 Ryd(3s)	0.005524662	1.350587704 Hartree
49	C4 Ryd(4s)	0.000148036	3.929975466 Hartree
50	C4 Val(2p)	0.825292064	0.239913517 Hartree
51	C4 Ryd(3p)	0.016152124	0.895168042 Hartree
52	C4 Val(2p)	1.092665691	0.149424544 Hartree
53	C4 Ryd(3p)	0.002580563	0.986796609 Hartree
54	C4 Val(2p)	0.855275152	0.080423122 Hartree
55	C4 Ryd(3p)	0.001673695	0.747562539 Hartree
56	C4 Ryd(3d)	0.003073566	2.603906041 Hartree
57	C4 Ryd(3d)	0.002371215	2.276744256 Hartree
58	C4 Ryd(3d)	0.000221528	1.985907513 Hartree
59	C4 Ryd(3d)	0.001607505	2.577410108 Hartree
60	C4 Ryd(3d)	0.000572402	2.399528709 Hartree
61	O5 Cor(1s)	1.999999207	-18.917360990 Hartree
62	O5 Val(2s)	1.709592842	-0.464203203 Hartree
63	O5 Ryd(3s)	0.000804238	1.936088467 Hartree
64	O5 Ryd(4s)	0.000027857	3.687795371 Hartree
65	O5 Val(2p)	1.575381392	-0.060898563 Hartree
66	O5 Ryd(3p)	0.000342728	1.438901776 Hartree
67	O5 Val(2p)	1.877669704	-0.046335608 Hartree
68	O5 Ryd(3p)	0.002086546	1.318697163 Hartree
69	O5 Val(2p)	1.509828487	-0.036654435 Hartree
70	O5 Ryd(3p)	0.001334326	1.187973863 Hartree
71	O5 Ryd(3d)	0.002623525	2.337505255 Hartree
72	O5 Ryd(3d)	0.002867814	2.209407191 Hartree
73	O5 Ryd(3d)	0.000078030	2.032838203 Hartree
74	O5 Ryd(3d)	0.003311510	2.621916713 Hartree
75	O5 Ryd(3d)	0.000977037	2.246614530 Hartree
76	H6 Val(1s)	0.910003430	0.188442211 Hartree
77	H6 Ryd(2s)	0.004277627	0.846145379 Hartree
78	H7 Val(1s)	0.794604323	0.260404413 Hartree
79	H7 Ryd(2s)	0.001997354	0.784352550 Hartree
80	H8 Val(1s)	0.803420913	0.233587312 Hartree
81	H8 Ryd(2s)	0.002386438	0.811907280 Hartree
82	C9 Cor(1s)	1.999997919	-10.033179756 Hartree
83	C9 Val(2s)	0.963996472	0.070167273 Hartree
84	C9 Ryd(3s)	0.001042429	1.240518730 Hartree
85	C9 Ryd(4s)	0.000053994	4.282228190 Hartree
86	C9 Val(2p)	1.094871109	0.168411002 Hartree
87	C9 Ryd(3p)	0.003393643	0.902138511 Hartree
88	C9 Val(2p)	1.172408909	0.115884094 Hartree
89	C9 Ryd(3p)	0.005121866	1.212878738 Hartree
90	C9 Val(2p)	0.980326304	0.065175984 Hartree
91	C9 Ryd(3p)	0.000658977	0.775472318 Hartree
92	C9 Ryd(3d)	0.000636109	2.510524642 Hartree
93	C9 Ryd(3d)	0.001292067	2.116874356 Hartree
94	C9 Ryd(3d)	0.000174748	1.944027863 Hartree
95	C9 Ryd(3d)	0.001199860	2.558437310 Hartree
96	C9 Ryd(3d)	0.000783640	2.358651097 Hartree
97	C10 Cor(1s)	1.999997728	-10.010060845 Hartree
98	C10 Val(2s)	1.037632143	0.027380987 Hartree
99	C10 Ryd(3s)	0.000361043	1.583876961 Hartree
100	C10 Ryd(4s)	0.000015546	3.824492272 Hartree
101	C10 Val(2p)	1.131129833	0.140427960 Hartree
102	C10 Ryd(3p)	0.002694316	0.807280272 Hartree
103	C10 Val(2p)	1.163884781	0.125522446 Hartree
104	C10 Ryd(3p)	0.002953285	0.988084230 Hartree
105	C10 Val(2p)	1.230049383	0.043522927 Hartree
106	C10 Ryd(3p)	0.004805547	0.738224110 Hartree
107	C10 Ryd(3d)	0.000913381	2.434947376 Hartree
108	C10 Ryd(3d)	0.000340911	2.020356874 Hartree
109	C10 Ryd(3d)	0.000152228	1.920107525 Hartree
110	C10 Ryd(3d)	0.001156944	2.429376100 Hartree
111	C10 Ryd(3d)	0.000928148	2.280238556 Hartree
112	H11 Val(1s)	0.812751447	0.231324390 Hartree
113	H11 Ryd(2s)	0.001077740	0.772782237 Hartree
114	H12 Val(1s)	0.811631270	0.228261677 Hartree
115	H12 Ryd(2s)	0.000760671	0.762665109 Hartree
116	H13 Val(1s)	0.801008203	0.227464148 Hartree
117	H13 Ryd(2s)	0.001681638	0.778442384 Hartree
118	H14 Val(1s)	0.799004770	0.247373876 Hartree
119	H14 Ryd(2s)	0.001465872	0.773689135 Hartree

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997897	-9.999457968 Hartree
2	CR(1)C2 s(100.00%)	1.999997964	-10.025045612 Hartree
3	CR(1)C3 s(100.00%)	1.999997841	-9.983597648 Hartree
4	CR(1)C4 s(100.00%)	1.999997291	-10.061284264 Hartree
5	CR(1)O5 s(100.00%)	1.999999207	-18.917360990 Hartree
6	CR(1)C9 s(100.00%)	1.999997919	-10.033179756 Hartree
7	CR(1)C10 s(100.00%)	1.999997728	-10.010060845 Hartree
8	LP(1)C3 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.236647910	0.074445962 Hartree
9	LP(1)O5 s(59.97%)p0.67(40.00%)d0.00(0.03%)	1.982557837	-0.354766824 Hartree
10	LP(2)O5 s(0.04%)p99.99(99.82%)d3.15(0.14%)	1.886161283	-0.047501706 Hartree
11	BD(1)C1(C2) 1s(37.35%)p1.68(62.59%)d0.00(0.06%)	0.988182940	0.194217169 Hartree
12	BD(1)C2(C1) 2s(37.87%)p1.64(62.07%)d0.00(0.06%)	1.006399047	0.182271123 Hartree
13	BD(2)C1(C2) 1s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.203881149	0.069115487 Hartree
14	BD(2)C2(C1) 2s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.961603641	0.072945820 Hartree
15	BD(1)C1(C9) 1s(35.09%)p1.85(64.86%)d0.00(0.05%)	0.984138236	0.170002279 Hartree
16	BD(1)C9(C1) 9s(36.03%)p1.77(63.91%)d0.00(0.06%)	1.013321809	0.152492950 Hartree
17	BD(1)C1(H14) 1s(27.54%)p2.63(72.38%)d0.00(0.08%)	1.197822543	0.067870136 Hartree
18	BD(1)H14(C1) 14s(100.00%)	0.799000401	0.248623108 Hartree
19	BD(1)C2(C3) 2s(37.03%)p1.70(62.92%)d0.00(0.05%)	1.018497148	0.168840067 Hartree
20	BD(1)C3(C2) 3s(36.43%)p1.74(63.51%)d0.00(0.06%)	0.977195652	0.195105096 Hartree
21	BD(1)C2(H8) 2s(25.08%)p2.98(74.83%)d0.00(0.09%)	1.194483373	0.062506867 Hartree
22	BD(1)H8(C2) 8s(100.00%)	0.803407267	0.235776052 Hartree
23	BD(1)C3(C4) 3s(35.04%)p1.85(64.90%)d0.00(0.06%)	1.045700829	0.159590736 Hartree
24	BD(1)C4(C3) 4s(40.04%)p1.50(59.90%)d0.00(0.06%)	0.982517849	0.177967728 Hartree
25	BD(1)C3(H7) 3s(28.49%)p2.51(71.44%)d0.00(0.07%)	1.202635800	0.077894836 Hartree
26	BD(1)H7(C3) 7s(100.00%)	0.794596048	0.262159834 Hartree
27	BD(1)C4(O5) 4s(31.70%)p2.15(68.15%)d0.00(0.15%)	0.700272273	0.266526972 Hartree
28	BD(1)O5(C4) 5s(39.99%)p1.49(59.73%)d0.01(0.28%)	1.301881218	-0.163554468 Hartree
29	BD(2)C4(O5) 4s(0.00%)p1.00(99.77%)d0.00(0.23%)	0.855993278	0.080939372 Hartree
30	BD(2)O5(C4) 5s(0.00%)p1.00(99.80%)d0.00(0.20%)	1.512626645	-0.036556675 Hartree
31	BD(1)C4(H6) 4s(28.24%)p2.54(71.66%)d0.00(0.10%)	1.154759903	0.060506399 Hartree
32	BD(1)H6(C4) 6s(100.00%)	0.909830383	0.195190833 Hartree
33	BD(1)C9(C10) 9s(38.52%)p1.59(61.42%)d0.00(0.06%)	1.027634718	0.165082186 Hartree
34	BD(1)C10(C9) 10s(40.07%)p1.49(59.85%)d0.00(0.08%)	0.969133409	0.199158994 Hartree
35	BD(2)C9(C10) 9s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.980871315	0.063967309 Hartree
36	BD(2)C10(C9) 10s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.233450046	0.039890828 Hartree
37	BD(1)C9(H13) 9s(25.42%)p2.93(74.49%)d0.00(0.09%)	1.194450333	0.053710518 Hartree
38	BD(1)H13(C9) 13s(100.00%)	0.801004422	0.228628789 Hartree
39	BD(1)C10(H11) 10s(29.80%)p2.35(70.11%)d0.00(0.09%)	1.185889251	0.058623733 Hartree
40	BD(1)H11(C10) 11s(100.00%)	0.812748324	0.232424981 Hartree
41	BD(1)C10(H12) 10s(30.07%)p2.32(69.84%)d0.00(0.09%)	1.183194978	0.059703565 Hartree
42	BD(1)H12(C10) 12s(100.00%)	0.811630881	0.228654637 Hartree
43	RY(1)C1 s(0.41%)p99.99(93.57%)d14.66(6.02%)	0.004834837	1.366950434 Hartree
44	RY(2)C1 s(0.03%)p99.99(96.45%)d99.99(3.52%)	0.002575065	0.985387946 Hartree
45	RY(3)C1 s(0.00%)p1.00(99.74%)d0.00(0.26%)	0.001821739	0.793421592 Hartree
46	RY(4)C1 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000489790	2.136824437 Hartree
47	RY(5)C1 s(73.98%)p0.04(3.08%)d0.31(22.94%)	0.000171336	1.996173283 Hartree
48	RY(6)C1 s(78.43%)p0.01(0.71%)d0.27(20.86%)	0.000065228	2.671181181 Hartree
49	RY(7)C1 s(5.83%)p0.64(3.75%)d15.52(90.43%)	0.000015466	2.581264559 Hartree
50	RY(8)C1 s(27.33%)p0.07(1.97%)d2.59(70.71%)	0.000003438	3.161652956 Hartree
51	RY(9)C1 s(14.01%)p0.05(0.65%)d6.09(85.34%)	0.000001436	2.517535723 Hartree
52	RY(10)C1 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.000000096	1.981379027 Hartree
53	RY(1)C2 s(0.73%)p99.99(94.75%)d6.18(4.52%)	0.005539842	1.342829408 Hartree
54	RY(2)C2 s(0.01%)p1.00(95.75%)d0.04(4.24%)	0.002789831	1.061147576 Hartree
55	RY(3)C2 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.001712154	2.131265658 Hartree
56	RY(4)C2 s(0.00%)p1.00(99.82%)d0.00(0.18%)	0.000260770	0.793119703 Hartree
57	RY(5)C2 s(57.33%)p0.06(3.57%)d0.68(39.10%)	0.000142805	2.534355789 Hartree
58	RY(6)C2 s(90.88%)p0.00(0.07%)d0.10(9.05%)	0.000065743	2.121266985 Hartree
59	RY(7)C2 s(4.08%)p0.91(3.72%)d22.58(92.19%)	0.000025133	2.444817478 Hartree
60	RY(8)C2 s(28.49%)p0.06(1.83%)d2.45(69.68%)	0.000004481	3.215792633 Hartree
61	RY(9)C2 s(18.50%)p0.03(0.48%)d4.38(81.02%)	0.000002149	2.554741359 Hartree
62	RY(10)C2 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000000086	1.945808203 Hartree
63	RY(1)C3 s(0.34%)p99.99(92.72%)d20.17(6.94%)	0.004019945	1.405663686 Hartree
64	RY(2)C3 s(2.98%)p32.44(96.60%)d0.14(0.42%)	0.003337297	0.946527274 Hartree
65	RY(3)C3 s(0.00%)p1.00(97.03%)d0.03(2.97%)	0.001824031	0.843482340 Hartree
66	RY(4)C3 s(80.39%)p0.02(1.70%)d0.22(17.90%)	0.000539501	1.426489724 Hartree
67	RY(5)C3 s(0.00%)p1.00(2.90%)d33.43(97.10%)	0.000308002	2.098079597 Hartree
68	RY(6)C3 s(66.19%)p0.04(2.86%)d0.47(30.95%)	0.000105513	3.694243006 Hartree
69	RY(7)C3 s(13.68%)p0.12(1.63%)d6.19(84.69%)	0.000016669	2.384716393 Hartree
70	RY(8)C3 s(35.96%)p0.13(4.54%)d1.65(59.50%)	0.000004027	3.063419118 Hartree
71	RY(9)C3 s(0.49%)p0.19(0.09%)d99.99(99.42%)	0.000001740	2.415123245 Hartree
72	RY(10)C3 s(0.00%)p1.00(0.10%)d99.99(99.90%)	0.000000220	1.989582724 Hartree
73	RY(1)C4 s(10.60%)p8.25(87.48%)d0.18(1.92%)	0.012494084	0.952951785 Hartree
74	RY(2)C4 s(11.99%)p2.18(26.16%)d5.16(61.85%)	0.004144138	2.017206256 Hartree
75	RY(3)C4 s(0.00%)p1.00(0.32%)d99.99(99.68%)	0.003388401	2.269004851 Hartree
76	RY(4)C4 s(26.38%)p2.15(56.75%)d0.64(16.87%)	0.002196745	1.395225220 Hartree
77	RY(5)C4 s(32.90%)p0.73(23.88%)d1.31(43.21%)	0.000179438	1.970682387 Hartree
78	RY(6)C4 s(0.00%)p1.00(99.69%)d0.00(0.31%)	0.000159896	0.753699718 Hartree
79	RY(7)C4 s(93.26%)p0.00(0.28%)d0.07(6.46%)	0.000064369	3.364832475 Hartree
80	RY(8)C4 s(16.11%)p0.15(2.49%)d5.05(81.40%)	0.000001050	2.419307782 Hartree
81	RY(9)C4 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.000000016	1.986993488 Hartree
82	RY(10)C4 s(8.78%)p0.37(3.25%)d10.02(87.97%)	0.000000730	2.584248158 Hartree
83	RY(1)O5 s(0.24%)p99.99(98.62%)d4.63(1.13%)	0.001974252	1.296696320 Hartree
84	RY(2)O5 s(0.00%)p1.00(96.75%)d0.03(3.25%)	0.001480690	1.191328049 Hartree
85	RY(3)O5 s(54.77%)p0.67(36.47%)d0.16(8.76%)	0.000199992	1.902322796 Hartree
86	RY(4)O5 s(69.87%)p0.00(0.29%)d0.43(29.84%)	0.000033332	3.178261239 Hartree
87	RY(5)O5 s(33.62%)p0.92(30.92%)d1.05(35.46%)	0.000006884	1.772271346 Hartree
88	RY(6)O5 s(0.00%)p1.00(2.15%)d45.48(97.85%)	0.000001321	2.200988724 Hartree
89	RY(7)O5 s(10.23%)p0.20(2.00%)d8.58(87.78%)	0.000002229	2.232358678 Hartree
90	RY(8)O5 s(5.42%)p5.82(31.53%)d11.63(63.04%)	0.000000311	2.230391150 Hartree
91	RY(9)O5 s(25.85%)p0.02(0.61%)d2.84(73.54%)	0.000000040	2.969603370 Hartree
92	RY(10)O5 s(0.00%)p1.00(1.30%)d75.68(98.70%)	0.000000000	2.037804724 Hartree
93	RY(1)H6 s(100.00%)	0.004450674	0.839396758 Hartree
94	RY(1)H7 s(100.00%)	0.002005629	0.782597129 Hartree
95	RY(1)H8 s(100.00%)	0.002400084	0.809718539 Hartree
96	RY(1)C9 s(0.37%)p99.99(94.16%)d14.66(5.46%)	0.005360938	1.328246962 Hartree
97	RY(2)C9 s(0.41%)p99.99(96.32%)d7.99(3.27%)	0.002433689	0.977017110 Hartree
98	RY(3)C9 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.001453312	2.118431373 Hartree
99	RY(4)C9 s(63.16%)p0.02(1.22%)d0.56(35.62%)	0.000201326	1.843433877 Hartree
100	RY(5)C9 s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.000127466	0.781351277 Hartree
101	RY(6)C9 s(49.13%)p0.06(2.86%)d0.98(48.01%)	0.000071795	3.087063380 Hartree
102	RY(7)C9 s(43.09%)p0.07(3.20%)d1.25(53.71%)	0.000032551	2.207866586 Hartree
103	RY(8)C9 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000000003	1.937800561 Hartree
104	RY(9)C9 s(38.35%)p0.05(1.94%)d1.56(59.71%)	0.000000332	2.991232014 Hartree
105	RY(10)C9 s(5.52%)p0.08(0.47%)d17.03(94.01%)	0.000000542	2.613694004 Hartree
106	RY(1)C10 s(0.02%)p99.99(92.05%)d99.99(7.93%)	0.002950332	1.277796356 Hartree
107	RY(2)C10 s(0.00%)p1.00(94.30%)d0.06(5.70%)	0.001897336	0.802257836 Hartree
108	RY(3)C10 s(14.67%)p5.51(80.83%)d0.31(4.50%)	0.000469156	0.941519196 Hartree
109	RY(4)C10 s(66.26%)p0.01(0.35%)d0.50(33.39%)	0.000025735	2.152401749 Hartree
110	RY(5)C10 s(67.07%)p0.25(16.55%)d0.24(16.38%)	0.000005113	2.248638830 Hartree
111	RY(6)C10 s(26.01%)p0.04(0.95%)d2.81(73.05%)	0.000000170	2.505010166 Hartree
112	RY(7)C10 s(0.00%)p1.00(2.16%)d45.33(97.84%)	0.000000000	1.871523837 Hartree
113	RY(8)C10 s(0.00%)p1.00(3.58%)d26.92(96.42%)	0.000000686	2.008538935 Hartree
114	RY(9)C10 s(17.85%)p0.36(6.37%)d4.25(75.78%)	0.000001016	2.674549242 Hartree
115	RY(10)C10 s(8.18%)p0.38(3.09%)d10.84(88.72%)	0.000000258	2.524225331 Hartree
116	RY(1)H11 s(100.00%)	0.001080863	0.771681646 Hartree
117	RY(1)H12 s(100.00%)	0.000761060	0.762272149 Hartree
118	RY(1)H13 s(100.00%)	0.001685418	0.777277744 Hartree
119	RY(1)H14 s(100.00%)	0.001470241	0.772439903 Hartree

Display Range		- / 119
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999997897	-9.999457968 Hartree
2	CR(1)C2	2	1.999997964	-10.025045612 Hartree
3	CR(1)C3	3	1.999997841	-9.983597648 Hartree
4	CR(1)C4	4	1.999997291	-10.061284264 Hartree
5	CR(1)O5	5	1.999999207	-18.917360990 Hartree
6	CR(1)C9	6	1.999997919	-10.033179756 Hartree
7	CR(1)C10	7	1.999997728	-10.010060845 Hartree
8	LP(1)C3	8	1.236647910	0.074445962 Hartree
9	LP(1)O5	9	1.982557837	-0.354766824 Hartree
10	LP(2)O5	10	1.886161283	-0.047501706 Hartree
11	BD(1)C1-C2	11, 12	1.982443383	-0.410569149 Hartree
12	BD(2)C1-C2	13, 14	1.798077232	-0.070344311 Hartree
13	BD(1)C1-C9	15, 16	1.980973768	-0.394819039 Hartree
14	BD(1)C1-H14	17, 18	1.977975880	-0.301046228 Hartree
15	BD(1)C2-C3	19, 20	1.981838315	-0.398312816 Hartree
16	BD(1)C2-H8	21, 22	1.975431960	-0.305851954 Hartree
17	BD(1)C3-C4	23, 24	1.988422816	-0.401952498 Hartree
18	BD(1)C3-H7	25, 26	1.977827354	-0.292572904 Hartree
19	BD(1)C4-O5	27, 28	1.996817688	-0.658584604 Hartree
20	BD(2)C4-O5	29, 30	1.984760823	-0.154957557 Hartree
21	BD(1)C4-H6	31, 32	1.986199571	-0.302784440 Hartree
22	BD(1)C9-C10	33, 34	1.989218851	-0.435407947 Hartree
23	BD(2)C9-C10	35, 36	1.959700440	-0.096472025 Hartree
24	BD(1)C9-H13	37, 38	1.976745740	-0.316324372 Hartree
25	BD(1)C10-H11	39, 40	1.987967829	-0.322262988 Hartree
26	BD(1)C10-H12	41, 42	1.988949083	-0.325964511 Hartree
27	BD*(1)C1-C2		0.012138605	0.787057441 Hartree
28	BD*(2)C1-C2		0.367407558	0.212405618 Hartree
29	BD*(1)C1-C9		0.016486277	0.717314268 Hartree
30	BD*(1)C1-H14		0.018847065	0.617539472 Hartree
31	BD*(1)C2-C3		0.013854485	0.762257979 Hartree
32	BD*(1)C2-H8		0.022458680	0.604134873 Hartree
33	BD*(1)C3-C4		0.039795862	0.739510962 Hartree
34	BD*(1)C3-H7		0.019404494	0.632627573 Hartree
35	BD*(1)C4-O5		0.005335803	0.761557108 Hartree
36	BD*(2)C4-O5		0.383859099	0.199340254 Hartree
37	BD*(1)C4-H6		0.078390715	0.558481672 Hartree
38	BD*(1)C9-C10		0.007549275	0.799649127 Hartree
39	BD*(2)C9-C10		0.254620921	0.200330161 Hartree
40	BD*(1)C9-H13		0.018709016	0.598663679 Hartree
41	BD*(1)C10-H11		0.010669746	0.613311702 Hartree
42	BD*(1)C10-H12		0.005876776	0.614322712 Hartree
43	RY(1)C1	43	0.004834837	1.366950434 Hartree
44	RY(2)C1	44	0.002575065	0.985387946 Hartree
45	RY(3)C1	45	0.001821739	0.793421592 Hartree
46	RY(4)C1	46	0.000489790	2.136824437 Hartree
47	RY(5)C1	47	0.000171336	1.996173283 Hartree
48	RY(6)C1	48	0.000065228	2.671181181 Hartree
49	RY(7)C1	49	0.000015466	2.581264559 Hartree
50	RY(8)C1	50	0.000003438	3.161652956 Hartree
51	RY(9)C1	51	0.000001436	2.517535723 Hartree
52	RY(10)C1	52	0.000000096	1.981379027 Hartree
53	RY(1)C2	53	0.005539842	1.342829408 Hartree
54	RY(2)C2	54	0.002789831	1.061147576 Hartree
55	RY(3)C2	55	0.001712154	2.131265658 Hartree
56	RY(4)C2	56	0.000260770	0.793119703 Hartree
57	RY(5)C2	57	0.000142805	2.534355789 Hartree
58	RY(6)C2	58	0.000065743	2.121266985 Hartree
59	RY(7)C2	59	0.000025133	2.444817478 Hartree
60	RY(8)C2	60	0.000004481	3.215792633 Hartree
61	RY(9)C2	61	0.000002149	2.554741359 Hartree
62	RY(10)C2	62	0.000000086	1.945808203 Hartree
63	RY(1)C3	63	0.004019945	1.405663686 Hartree
64	RY(2)C3	64	0.003337297	0.946527274 Hartree
65	RY(3)C3	65	0.001824031	0.843482340 Hartree
66	RY(4)C3	66	0.000539501	1.426489724 Hartree
67	RY(5)C3	67	0.000308002	2.098079597 Hartree
68	RY(6)C3	68	0.000105513	3.694243006 Hartree
69	RY(7)C3	69	0.000016669	2.384716393 Hartree
70	RY(8)C3	70	0.000004027	3.063419118 Hartree
71	RY(9)C3	71	0.000001740	2.415123245 Hartree
72	RY(10)C3	72	0.000000220	1.989582724 Hartree
73	RY(1)C4	73	0.012494084	0.952951785 Hartree
74	RY(2)C4	74	0.004144138	2.017206256 Hartree
75	RY(3)C4	75	0.003388401	2.269004851 Hartree
76	RY(4)C4	76	0.002196745	1.395225220 Hartree
77	RY(5)C4	77	0.000179438	1.970682387 Hartree
78	RY(6)C4	78	0.000159896	0.753699718 Hartree
79	RY(7)C4	79	0.000064369	3.364832475 Hartree
80	RY(8)C4	80	0.000001050	2.419307782 Hartree
81	RY(9)C4	81	0.000000016	1.986993488 Hartree
82	RY(10)C4	82	0.000000730	2.584248158 Hartree
83	RY(1)O5	83	0.001974252	1.296696320 Hartree
84	RY(2)O5	84	0.001480690	1.191328049 Hartree
85	RY(3)O5	85	0.000199992	1.902322796 Hartree
86	RY(4)O5	86	0.000033332	3.178261239 Hartree
87	RY(5)O5	87	0.000006884	1.772271346 Hartree
88	RY(6)O5	88	0.000001321	2.200988724 Hartree
89	RY(7)O5	89	0.000002229	2.232358678 Hartree
90	RY(8)O5	90	0.000000311	2.230391150 Hartree
91	RY(9)O5	91	0.000000040	2.969603370 Hartree
92	RY(10)O5	92	0.000000000	2.037804724 Hartree
93	RY(1)H6	93	0.004450674	0.839396758 Hartree
94	RY(1)H7	94	0.002005629	0.782597129 Hartree
95	RY(1)H8	95	0.002400084	0.809718539 Hartree
96	RY(1)C9	96	0.005360938	1.328246962 Hartree
97	RY(2)C9	97	0.002433689	0.977017110 Hartree
98	RY(3)C9	98	0.001453312	2.118431373 Hartree
99	RY(4)C9	99	0.000201326	1.843433877 Hartree
100	RY(5)C9	100	0.000127466	0.781351277 Hartree
101	RY(6)C9	101	0.000071795	3.087063380 Hartree
102	RY(7)C9	102	0.000032551	2.207866586 Hartree
103	RY(8)C9	103	0.000000003	1.937800561 Hartree
104	RY(9)C9	104	0.000000332	2.991232014 Hartree
105	RY(10)C9	105	0.000000542	2.613694004 Hartree
106	RY(1)C10	106	0.002950332	1.277796356 Hartree
107	RY(2)C10	107	0.001897336	0.802257836 Hartree
108	RY(3)C10	108	0.000469156	0.941519196 Hartree
109	RY(4)C10	109	0.000025735	2.152401749 Hartree
110	RY(5)C10	110	0.000005113	2.248638830 Hartree
111	RY(6)C10	111	0.000000170	2.505010166 Hartree
112	RY(7)C10	112	0.000000000	1.871523837 Hartree
113	RY(8)C10	113	0.000000686	2.008538935 Hartree
114	RY(9)C10	114	0.000001016	2.674549242 Hartree
115	RY(10)C10	115	0.000000258	2.524225331 Hartree
116	RY(1)H11	116	0.001080863	0.771681646 Hartree
117	RY(1)H12	117	0.000761060	0.762272149 Hartree
118	RY(1)H13	118	0.001685418	0.777277744 Hartree
119	RY(1)H14	119	0.001470241	0.772439903 Hartree

IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II