WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C2H4O
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-153.885754888 Hartree
Dipole Moment	2.9144 Debye
Server	class (270095)
CPU time	9.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	57.2679157	1.91025204844
b	10.1629613	0.33899989906
c	9.1151203	0.30404768555

Atom	Symbol	Charge
1	C	-0.407655
2	C	0.272545
3	O	-0.360340
4	H	0.080189
5	H	0.142133
6	H	0.136565
7	H	0.136565

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-19.13185
2	-	2	-	-10.27092
3	-	2	-	-10.18679
4	-	2	-	-1.06242
5	-	2	-	-0.7638
6	-	2	-	-0.59007
7	-	2	-	-0.48978
8	-	2	-	-0.4554
9	-	2	-	-0.44906
10	-	2	-	-0.40909
11	-	2	-	-0.37776
12	-	2	-	-0.26921
13	-	0	-	-0.03992
14	-	0	-	0.00298
15	-	0	-	0.02414
16	-	0	-	0.04413
17	-	0	-	0.04513
18	-	0	-	0.07349
19	-	0	-	0.07484
20	-	0	-	0.08843
21	-	0	-	0.12338
22	-	0	-	0.13011
23	-	0	-	0.14625
24	-	0	-	0.17076
25	-	0	-	0.2108
26	-	0	-	0.22721
27	-	0	-	0.24394
28	-	0	-	0.24772
29	-	0	-	0.2799
30	-	0	-	0.28749
31	-	0	-	0.38204
32	-	0	-	0.40455
33	-	0	-	0.4219
34	-	0	-	0.4762
35	-	0	-	0.48869
36	-	0	-	0.51986
37	-	0	-	0.53624
38	-	0	-	0.54958
39	-	0	-	0.59137
40	-	0	-	0.63092
41	-	0	-	0.63167
42	-	0	-	0.66754
43	-	0	-	0.74226
44	-	0	-	0.77
45	-	0	-	0.80583
46	-	0	-	0.84456
47	-	0	-	1.00378
48	-	0	-	1.02014
49	-	0	-	1.04818
50	-	0	-	1.07035
51	-	0	-	1.08419
52	-	0	-	1.10564
53	-	0	-	1.12969
54	-	0	-	1.2441
55	-	0	-	1.32799
56	-	0	-	1.34337
57	-	0	-	1.42705
58	-	0	-	1.51353
59	-	0	-	1.52009
60	-	0	-	1.63439
61	-	0	-	1.65579
62	-	0	-	1.76349
63	-	0	-	1.85968
64	-	0	-	1.89315
65	-	0	-	1.96931
66	-	0	-	1.98023
67	-	0	-	2.16023
68	-	0	-	2.18835
69	-	0	-	2.20338
70	-	0	-	2.29828
71	-	0	-	2.32643
72	-	0	-	2.4043
73	-	0	-	2.45001
74	-	0	-	2.53916
75	-	0	-	2.6348
76	-	0	-	2.68109
77	-	0	-	2.71896
78	-	0	-	2.78239
79	-	0	-	2.80245
80	-	0	-	3.0754
81	-	0	-	3.11246
82	-	0	-	3.2282
83	-	0	-	3.27244
84	-	0	-	3.28987
85	-	0	-	3.31571
86	-	0	-	3.33857
87	-	0	-	3.44525
88	-	0	-	3.4493
89	-	0	-	3.52767
90	-	0	-	3.66309
91	-	0	-	3.93967
92	-	0	-	4.17758
93	-	0	-	4.22798
94	-	0	-	4.40049
95	-	0	-	5.02476
96	-	0	-	5.14682
97	-	0	-	5.95946
98	-	0	-	6.78241
99	-	0	-	6.8228
100	-	0	-	7.00408
101	-	0	-	7.18
102	-	0	-	7.18945
103	-	0	-	23.93045
104	-	0	-	24.01332
105	-	0	-	49.93411
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.67856
2	C	0.44852
3	O	-0.53555
4	H	0.09686
5	H	0.22182
6	H	0.22345
7	H	0.22345

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999334315	-	-10.049507141
2	C1 Val(2S)	1.128536212	-	-0.295192778
3	C1 Ryd(3S)	0.001393751	-	0.673156415
4	C1 Ryd(4S)	0.000237329	-	0.792815928
5	C1 Ryd(5S)	0.000000851	-	23.354162869
6	C1 Val(2p)	1.181713835	-	-0.123617090
7	C1 Ryd(3p)	0.001845382	-	0.596562245
8	C1 Ryd(4p)	0.000095843	-	0.736873662
9	C1 Ryd(5p)	0.000015174	-	2.515133727
10	C1 Val(2p)	1.151552830	-	-0.125521749
11	C1 Ryd(3p)	0.000993104	-	0.595612596
12	C1 Ryd(4p)	0.000200658	-	0.639802603
13	C1 Ryd(5p)	0.000078738	-	2.510611845
14	C1 Val(2p)	1.206836502	-	-0.125949181
15	C1 Ryd(3p)	0.000148796	-	0.537055018
16	C1 Ryd(4p)	0.000011023	-	0.654094271
17	C1 Ryd(5p)	0.000030486	-	2.555145908
18	C1 Ryd(3d)	0.001554858	-	1.945315381
19	C1 Ryd(4d)	0.000102856	-	3.009731705
20	C1 Ryd(3d)	0.001498012	-	1.763441347
21	C1 Ryd(4d)	0.000009505	-	2.927308553
22	C1 Ryd(3d)	0.000332527	-	1.381139198
23	C1 Ryd(4d)	0.000079200	-	2.620584880
24	C1 Ryd(3d)	0.000690295	-	1.603436606
25	C1 Ryd(4d)	0.000151986	-	2.796650091
26	C1 Ryd(3d)	0.001077430	-	1.738406427
27	C1 Ryd(4d)	0.000033764	-	2.917554694
28	C2 Cor(1S)	1.999559823	-	-10.151507370
29	C2 Val(2S)	0.935595136	-	-0.223560785
30	C2 Ryd(3S)	0.009680007	-	0.659331795
31	C2 Ryd(4S)	0.000124709	-	3.841541606
32	C2 Ryd(5S)	0.000015758	-	19.524381460
33	C2 Val(2p)	0.827688621	-	-0.023317764
34	C2 Ryd(4p)	0.013494536	-	1.033218413
35	C2 Ryd(3p)	0.000512986	-	0.440276908
36	C2 Ryd(5p)	0.000122213	-	2.368603960
37	C2 Val(2p)	1.062617484	-	-0.080435970
38	C2 Ryd(4p)	0.001260464	-	1.209436570
39	C2 Ryd(3p)	0.000625659	-	0.383020622
40	C2 Ryd(5p)	0.000194424	-	2.248329346
41	C2 Val(2p)	0.693162519	-	-0.133304301
42	C2 Ryd(4p)	0.001075114	-	0.747395019
43	C2 Ryd(3p)	0.000418507	-	0.280467050
44	C2 Ryd(5p)	0.000172718	-	2.324502749
45	C2 Ryd(4d)	0.002176489	-	3.233480010
46	C2 Ryd(3d)	0.000014643	-	2.832181771
47	C2 Ryd(4d)	0.001137031	-	2.873967553
48	C2 Ryd(3d)	0.000063977	-	2.141718562
49	C2 Ryd(4d)	0.000109693	-	2.598958848
50	C2 Ryd(3d)	0.000016745	-	1.980905378
51	C2 Ryd(4d)	0.001326407	-	3.270453966
52	C2 Ryd(3d)	0.000039588	-	2.625524983
53	C2 Ryd(4d)	0.000222166	-	2.920160111
54	C2 Ryd(3d)	0.000053641	-	2.363135081
55	O3 Cor(1S)	1.999753014	-	-18.868305521
56	O3 Val(2S)	1.702204872	-	-0.909082013
57	O3 Ryd(3S)	0.002347679	-	1.011851451
58	O3 Ryd(4S)	0.000157094	-	1.372102716
59	O3 Ryd(5S)	0.000000264	-	49.506674598
60	O3 Val(2p)	1.586783446	-	-0.319893689
61	O3 Ryd(3p)	0.000687085	-	0.673113370
62	O3 Ryd(4p)	0.000158986	-	0.917935441
63	O3 Ryd(5p)	0.000099004	-	5.581212747
64	O3 Val(2p)	1.875046415	-	-0.278209576
65	O3 Ryd(3p)	0.006319488	-	0.587668743
66	O3 Ryd(4p)	0.000027128	-	0.914839172
67	O3 Ryd(5p)	0.000002573	-	5.048677099
68	O3 Val(2p)	1.341498900	-	-0.263573918
69	O3 Ryd(3p)	0.000529614	-	0.496221646
70	O3 Ryd(4p)	0.000001383	-	0.866962384
71	O3 Ryd(5p)	0.000013571	-	4.957334869
72	O3 Ryd(3d)	0.005386240	-	1.747168781
73	O3 Ryd(4d)	0.000119380	-	6.939273944
74	O3 Ryd(3d)	0.005207365	-	1.563720279
75	O3 Ryd(4d)	0.000010056	-	6.839811525
76	O3 Ryd(3d)	0.000041645	-	1.492829819
77	O3 Ryd(4d)	0.000001825	-	6.709818271
78	O3 Ryd(3d)	0.007007242	-	2.020914556
79	O3 Ryd(4d)	0.000014602	-	6.982505650
80	O3 Ryd(3d)	0.002121604	-	1.697879264
81	O3 Ryd(4d)	0.000008639	-	6.830803477
82	H4 Val(1S)	0.898862864	-	-0.040669377
83	H4 Ryd(2S)	0.003190707	-	0.427777528
84	H4 Ryd(3S)	0.000114307	-	2.161860569
85	H4 Ryd(2p)	0.000166242	-	2.265935572
86	H4 Ryd(2p)	0.000741986	-	2.563011161
87	H4 Ryd(2p)	0.000065793	-	1.689607391
88	H5 Val(1S)	0.775813473	-	0.021163704
89	H5 Ryd(2S)	0.001759618	-	0.863822233
90	H5 Ryd(3S)	0.000078232	-	1.871884061
91	H5 Ryd(2p)	0.000166094	-	2.164975101
92	H5 Ryd(2p)	0.000231728	-	2.628482814
93	H5 Ryd(2p)	0.000126697	-	1.877783818
94	H6 Val(1S)	0.775075944	-	0.002144155
95	H6 Ryd(2S)	0.000899024	-	0.703392183
96	H6 Ryd(3S)	0.000088177	-	1.994135987
97	H6 Ryd(2p)	0.000162829	-	2.221145815
98	H6 Ryd(2p)	0.000124128	-	1.917445496
99	H6 Ryd(2p)	0.000198310	-	2.448541760
100	H7 Val(1S)	0.775075944	-	0.002144155
101	H7 Ryd(2S)	0.000899024	-	0.703392183
102	H7 Ryd(3S)	0.000088177	-	1.994135987
103	H7 Ryd(2p)	0.000162829	-	2.221145815
104	H7 Ryd(2p)	0.000124128	-	1.917445496
105	H7 Ryd(2p)	0.000198310	-	2.448541760

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(28.05%)p2.56(71.82%)d0.00(0.13%)	1.054739970	-	-0.152086862
2	BD(1)C2(C1) 2s(37.63%)p1.66(62.33%)d0.00(0.04%)	0.987147920	-	-0.136597591
3	BD(1)C1(H5) 1s(25.28%)p2.95(74.65%)d0.00(0.07%)	1.220463941	-	-0.168250380
4	BD(1)H5(C1) 5s(99.97%)p0.00(0.03%)	0.776035391	-	0.023742323
5	BD(1)C1(H6) 1s(23.36%)p3.28(76.54%)d0.00(0.10%)	1.200079911	-	-0.167652195
6	BD(1)H6(C1) 6s(99.98%)p0.00(0.02%)	0.775271724	-	0.003620589
7	BD(1)C1(H7) 1s(23.36%)p3.28(76.54%)d0.00(0.10%)	1.200079911	-	-0.167652195
8	BD(1)H7(C1) 7s(99.98%)p0.00(0.02%)	0.775271724	-	0.003620589
9	BD(1)C2(O3) 2s(32.70%)p2.05(67.17%)d0.00(0.13%)	0.691545850	-	0.029546735
10	BD(1)O3(C2) 3s(41.97%)p1.37(57.48%)d0.01(0.55%)	1.313893269	-	-0.510780591
11	BD(2)C2(O3) 2s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.695173865	-	-0.135143414
12	BD(2)O3(C2) 3s(0.00%)p1.00(99.62%)d0.00(0.38%)	1.346929104	-	-0.265645768
13	BD(1)C2(H4) 2s(30.12%)p2.32(69.82%)d0.00(0.07%)	1.158710850	-	-0.176903439
14	BD(1)H4(C2) 4s(99.93%)p0.00(0.07%)	0.899446427	-	-0.034154715
15	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999331960	-	-10.049510631
16	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999559631	-	-10.151494072
17	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999751604	-	-18.869559330
18	LP(1)O3 s(58.06%)p0.72(41.85%)d0.00(0.09%)	1.984440090	-	-0.710418892
19	LP(2)O3 s(0.02%)p99.99(99.71%)d18.38(0.28%)	1.883201847	-	-0.281239846
20	RY*(1)C1 s(17.80%)p4.39(78.21%)d0.22(3.99%)	0.002136364	-	0.914293205
21	RY*(2)C1 s(42.29%)p0.30(12.84%)d1.06(44.87%)	0.000931953	-	0.596772658
22	RY*(3)C1 s(5.04%)p17.18(86.62%)d1.66(8.34%)	0.000318398	-	0.961835693
23	RY*(4)C1 s(0.00%)p1.00(48.68%)d1.05(51.32%)	0.000264986	-	1.361193606
24	RY*(5)C1 s(17.55%)p2.45(42.93%)d2.25(39.52%)	0.000195577	-	2.097689322
25	RY*(6)C1 s(0.73%)p99.99(98.76%)d0.71(0.51%)	0.000000452	-	2.436828181
26	RY*(7)C1 s(99.79%)p0.00(0.13%)d0.00(0.09%)	0.000000025	-	23.250736731
27	RY*(8)C1 s(35.29%)p1.75(61.89%)d0.08(2.82%)	0.000002112	-	0.626115723
28	RY*(9)C1 s(47.22%)p1.03(48.64%)d0.09(4.14%)	0.000002142	-	0.722759044
29	RY*(10)C1 s(9.13%)p9.94(90.81%)d0.01(0.06%)	0.000002823	-	0.774553694
30	RY*(11)C1 s(0.00%)p1.00(98.12%)d0.02(1.88%)	0.000000000	-	0.700425384
31	RY*(12)C1 s(0.00%)p1.00(100.00%)	-0.000000000	-	2.360432053
32	RY*(13)C1 s(3.77%)p5.03(18.97%)d20.47(77.26%)	0.000001960	-	1.649344480
33	RY*(14)C1 s(0.78%)p6.76(5.25%)d99.99(93.97%)	0.000000796	-	3.198752364
34	RY*(15)C1 s(0.00%)p1.00(47.80%)d1.09(52.20%)	0.000000000	-	1.382576743
35	RY*(16)C1 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000000000	-	2.851902369
36	RY*(17)C1 s(0.00%)p1.00(1.10%)d89.98(98.90%)	-0.000000000	-	1.302487468
37	RY*(18)C1 s(0.00%)p1.00(4.33%)d22.09(95.67%)	-0.000000000	-	2.476978780
38	RY*(19)C1 s(11.18%)p4.21(47.06%)d3.74(41.76%)	0.000000456	-	1.648879405
39	RY*(20)C1 s(6.39%)p0.54(3.42%)d14.12(90.19%)	0.000000054	-	2.967693817
40	RY*(21)C1 s(2.39%)p1.92(4.61%)d38.85(93.00%)	0.000001002	-	1.612903228
41	RY*(22)C1 s(0.61%)p0.27(0.16%)d99.99(99.22%)	0.000000472	-	2.954806343
42	RY*(1)C2 s(25.35%)p2.94(74.56%)d0.00(0.08%)	0.012059994	-	0.948364031
43	RY*(2)C2 s(28.33%)p0.90(25.50%)d1.63(46.17%)	0.004376621	-	1.730934287
44	RY*(3)C2 s(1.39%)p57.71(80.32%)d13.14(18.29%)	0.001392871	-	1.197874111
45	RY*(4)C2 s(0.00%)p1.00(36.98%)d1.70(63.02%)	0.000982440	-	1.544062350
46	RY*(5)C2 s(27.94%)p1.72(48.07%)d0.86(23.99%)	0.000374663	-	2.529546250
47	RY*(6)C2 s(25.97%)p2.37(61.55%)d0.48(12.48%)	0.000133236	-	1.270969283
48	RY*(7)C2 s(13.38%)p2.30(30.82%)d4.17(55.81%)	0.000019326	-	4.224099957
49	RY*(8)C2 s(30.87%)p1.89(58.48%)d0.34(10.65%)	0.000001545	-	1.329171677
50	RY*(9)C2 s(9.94%)p8.48(84.24%)d0.59(5.83%)	0.000000092	-	2.301642163
51	RY*(10)C2 s(0.00%)p1.00(63.03%)d0.59(36.97%)	0.000000000	-	1.534523581
52	RY*(11)C2 s(0.00%)p1.00(97.68%)d0.02(2.32%)	0.000000000	-	0.267529880
53	RY*(12)C2 s(0.00%)p1.00(94.42%)d0.06(5.58%)	-0.000000000	-	2.650541989
54	RY*(13)C2 s(31.63%)p1.14(36.17%)d1.02(32.20%)	0.000000001	-	1.717054634
55	RY*(14)C2 s(0.47%)p1.88(0.88%)d99.99(98.66%)	0.000000274	-	2.812455134
56	RY*(15)C2 s(5.27%)p17.20(90.61%)d0.78(4.12%)	0.000000186	-	2.107968605
57	RY*(16)C2 s(0.00%)p1.00(3.04%)d31.93(96.96%)	0.000000000	-	2.410475223
58	RY*(17)C2 s(0.00%)p1.00(4.67%)d20.43(95.33%)	-0.000000000	-	2.503637489
59	RY*(18)C2 s(0.00%)p1.00(0.34%)d99.99(99.66%)	-0.000000000	-	2.038983760
60	RY*(19)C2 s(97.79%)p0.01(1.07%)d0.01(1.14%)	0.000000011	-	18.732256168
61	RY*(20)C2 s(0.23%)p2.85(0.66%)d99.99(99.10%)	0.000000110	-	2.775738408
62	RY*(21)C2 s(0.43%)p9.07(3.89%)d99.99(95.68%)	0.000000144	-	2.669047654
63	RY*(22)C2 s(0.56%)p6.95(3.87%)d99.99(95.57%)	0.000001431	-	2.562580720
64	RY*(1)O3 s(3.92%)p23.93(93.76%)d0.59(2.32%)	0.005978164	-	0.787927286
65	RY*(2)O3 s(72.00%)p0.28(20.12%)d0.11(7.88%)	0.000720258	-	0.785657107
66	RY*(3)O3 s(0.00%)p1.00(90.07%)d0.11(9.93%)	0.000375255	-	0.709297688
67	RY*(4)O3 s(0.14%)p99.99(56.89%)d99.99(42.97%)	0.000114688	-	1.226476149
68	RY*(5)O3 s(3.91%)p5.72(22.37%)d18.83(73.71%)	0.000105598	-	2.537617566
69	RY*(6)O3 s(12.81%)p5.19(66.43%)d1.62(20.76%)	0.000029299	-	1.573294653
70	RY*(7)O3 s(97.73%)p0.02(1.77%)d0.01(0.50%)	0.000000001	-	1.444438773
71	RY*(8)O3 s(8.16%)p11.16(91.02%)d0.10(0.82%)	0.000000041	-	0.791688471
72	RY*(9)O3 s(0.00%)p1.00(99.19%)d0.01(0.81%)	0.000000018	-	5.035871704
73	RY*(10)O3 s(99.86%)p0.00(0.10%)d0.00(0.03%)	0.000000002	-	49.425761259
74	RY*(11)O3 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.000000000	-	0.904607580
75	RY*(12)O3 s(0.00%)p1.00(99.99%)d0.00(0.01%)	-0.000000000	-	4.967865087
76	RY*(13)O3 s(0.17%)p99.99(57.81%)d99.99(42.02%)	0.000000096	-	2.798764555
77	RY*(14)O3 s(0.01%)p99.99(3.80%)d99.99(96.19%)	0.000000037	-	6.606143162
78	RY*(15)O3 s(0.00%)p1.00(3.02%)d32.07(96.98%)	-0.000000000	-	1.518061100
79	RY*(16)O3 s(0.00%)p1.00(2.75%)d35.33(97.25%)	-0.000000000	-	6.686121682
80	RY*(17)O3 s(0.00%)p1.00(4.16%)d23.04(95.84%)	0.000000000	-	1.450883881
81	RY*(18)O3 s(0.00%)p1.00(0.42%)d99.99(99.58%)	0.000000000	-	6.691933626
82	RY*(19)O3 s(0.23%)p99.99(39.19%)d99.99(60.58%)	0.000007325	-	1.852614926
83	RY*(20)O3 s(0.33%)p0.27(0.09%)d99.99(99.58%)	0.000000001	-	6.920291147
84	RY*(21)O3 s(0.63%)p77.08(48.23%)d81.73(51.14%)	0.000002395	-	3.230153922
85	RY*(22)O3 s(0.07%)p2.87(0.19%)d99.99(99.75%)	0.000000022	-	6.812428187
86	RY*(1)H4 s(98.70%)p0.01(1.30%)	0.003357378	-	0.454530963
87	RY*(2)H4 s(37.60%)p1.66(62.40%)	0.000142236	-	2.122760327
88	RY*(3)H4 s(61.92%)p0.61(38.08%)	0.000100284	-	2.138855002
89	RY*(4)H4 s(0.00%)p1.00(100.00%)	0.000065793	-	1.689607391
90	RY*(5)H4 s(1.86%)p52.83(98.14%)	0.000029782	-	2.695923876
91	RY*(1)H5 s(97.52%)p0.03(2.48%)	0.001807886	-	0.907689746
92	RY*(2)H5 s(0.00%)p1.00(100.00%)	0.000126697	-	1.877783818
93	RY*(3)H5 s(50.04%)p1.00(49.96%)	0.000103032	-	2.216531824
94	RY*(4)H5 s(28.91%)p2.46(71.09%)	0.000072975	-	2.121907655
95	RY*(5)H5 s(23.56%)p3.25(76.44%)	0.000029862	-	2.280456366
96	RY*(1)H6 s(93.27%)p0.07(6.73%)	0.000961030	-	0.851135463
97	RY*(2)H6 s(6.26%)p14.97(93.74%)	0.000113309	-	1.912698159
98	RY*(3)H6 s(33.03%)p2.03(66.97%)	0.000108717	-	1.917886516
99	RY*(4)H6 s(61.92%)p0.62(38.08%)	0.000072168	-	2.081700889
100	RY*(5)H6 s(5.55%)p17.03(94.45%)	0.000021462	-	2.519763780
101	RY*(1)H7 s(93.27%)p0.07(6.73%)	0.000961030	-	0.851135463
102	RY*(2)H7 s(6.26%)p14.97(93.74%)	0.000113309	-	1.912698159
103	RY*(3)H7 s(33.03%)p2.03(66.97%)	0.000108717	-	1.917886516
104	RY*(4)H7 s(61.92%)p0.62(38.08%)	0.000072168	-	2.081700889
105	RY*(5)H7 s(5.55%)p17.03(94.45%)	0.000021462	-	2.519763779

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	475, 476	1.994348432	-	-0.669699149
2	BD(1)C1-H5	477, 478	1.989711344	-	-0.527394279
3	BD(1)C1-H6	479, 480	1.969842962	-	-0.527226753
4	BD(1)C1-H7	481, 482	1.969842962	-	-0.527226753
5	BD(1)C2-O3	483, 484	1.998167948	-	-1.101468274
6	BD(2)C2-O3	485, 486	1.991315098	-	-0.397540155
7	BD(1)C2-H4	487, 488	1.987138299	-	-0.547320351
8	CR(1)C1	489	1.999331960	-	-10.049510631
9	CR(1)C2	490	1.999559631	-	-10.151494072
10	CR(1)O3	491	1.999751604	-	-18.869559330
11	LP(1)O3	492	1.984440090	-	-0.710418892
12	LP(2)O3	493	1.883201847	-	-0.281239846
13	RY*(1)C1	494	0.002136364	-	0.914293205
14	RY*(2)C1	495	0.000931953	-	0.596772658
15	RY*(3)C1	496	0.000318398	-	0.961835693
16	RY*(4)C1	497	0.000264986	-	1.361193606
17	RY*(5)C1	498	0.000195577	-	2.097689322
18	RY*(6)C1	499	0.000000452	-	2.436828181
19	RY*(7)C1	500	0.000000025	-	23.250736731
20	RY*(8)C1	501	0.000002112	-	0.626115723
21	RY*(9)C1	502	0.000002142	-	0.722759044
22	RY*(10)C1	503	0.000002823	-	0.774553694
23	RY*(11)C1	504	0.000000000	-	0.700425384
24	RY*(12)C1	505	-0.000000000	-	2.360432053
25	RY*(13)C1	506	0.000001960	-	1.649344480
26	RY*(14)C1	507	0.000000796	-	3.198752364
27	RY*(15)C1	508	0.000000000	-	1.382576743
28	RY*(16)C1	509	0.000000000	-	2.851902369
29	RY*(17)C1	510	-0.000000000	-	1.302487468
30	RY*(18)C1	511	-0.000000000	-	2.476978780
31	RY*(19)C1	512	0.000000456	-	1.648879405
32	RY*(20)C1	513	0.000000054	-	2.967693817
33	RY*(21)C1	514	0.000001002	-	1.612903228
34	RY*(22)C1	515	0.000000472	-	2.954806343
35	RY*(1)C2	516	0.012059994	-	0.948364031
36	RY*(2)C2	517	0.004376621	-	1.730934287
37	RY*(3)C2	518	0.001392871	-	1.197874111
38	RY*(4)C2	519	0.000982440	-	1.544062350
39	RY*(5)C2	520	0.000374663	-	2.529546250
40	RY*(6)C2	521	0.000133236	-	1.270969283
41	RY*(7)C2	522	0.000019326	-	4.224099957
42	RY*(8)C2	523	0.000001545	-	1.329171677
43	RY*(9)C2	524	0.000000092	-	2.301642163
44	RY*(10)C2	525	0.000000000	-	1.534523581
45	RY*(11)C2	526	0.000000000	-	0.267529880
46	RY*(12)C2	527	-0.000000000	-	2.650541989
47	RY*(13)C2	528	0.000000001	-	1.717054634
48	RY*(14)C2	529	0.000000274	-	2.812455134
49	RY*(15)C2	530	0.000000186	-	2.107968605
50	RY*(16)C2	531	0.000000000	-	2.410475223
51	RY*(17)C2	532	-0.000000000	-	2.503637489
52	RY*(18)C2	533	-0.000000000	-	2.038983760
53	RY*(19)C2	534	0.000000011	-	18.732256168
54	RY*(20)C2	535	0.000000110	-	2.775738408
55	RY*(21)C2	536	0.000000144	-	2.669047654
56	RY*(22)C2	537	0.000001431	-	2.562580720
57	RY*(1)O3	538	0.005978164	-	0.787927286
58	RY*(2)O3	539	0.000720258	-	0.785657107
59	RY*(3)O3	540	0.000375255	-	0.709297688
60	RY*(4)O3	541	0.000114688	-	1.226476149
61	RY*(5)O3	542	0.000105598	-	2.537617566
62	RY*(6)O3	543	0.000029299	-	1.573294653
63	RY*(7)O3	544	0.000000001	-	1.444438773
64	RY*(8)O3	545	0.000000041	-	0.791688471
65	RY*(9)O3	546	0.000000018	-	5.035871704
66	RY*(10)O3	547	0.000000002	-	49.425761259
67	RY*(11)O3	548	0.000000000	-	0.904607580
68	RY*(12)O3	549	-0.000000000	-	4.967865087
69	RY*(13)O3	550	0.000000096	-	2.798764555
70	RY*(14)O3	551	0.000000037	-	6.606143162
71	RY*(15)O3	552	-0.000000000	-	1.518061100
72	RY*(16)O3	553	-0.000000000	-	6.686121682
73	RY*(17)O3	554	0.000000000	-	1.450883881
74	RY*(18)O3	555	0.000000000	-	6.691933626
75	RY*(19)O3	556	0.000007325	-	1.852614926
76	RY*(20)O3	557	0.000000001	-	6.920291147
77	RY*(21)O3	558	0.000002395	-	3.230153922
78	RY*(22)O3	559	0.000000022	-	6.812428187
79	RY*(1)H4	560	0.003357378	-	0.454530963
80	RY*(2)H4	561	0.000142236	-	2.122760327
81	RY*(3)H4	562	0.000100284	-	2.138855002
82	RY*(4)H4	563	0.000065793	-	1.689607391
83	RY*(5)H4	564	0.000029782	-	2.695923876
84	RY*(1)H5	565	0.001807886	-	0.907689746
85	RY*(2)H5	566	0.000126697	-	1.877783818
86	RY*(3)H5	567	0.000103032	-	2.216531824
87	RY*(4)H5	568	0.000072975	-	2.121907655
88	RY*(5)H5	569	0.000029862	-	2.280456366
89	RY*(1)H6	570	0.000961030	-	0.851135463
90	RY*(2)H6	571	0.000113309	-	1.912698159
91	RY*(3)H6	572	0.000108717	-	1.917886516
92	RY*(4)H6	573	0.000072168	-	2.081700889
93	RY*(5)H6	574	0.000021462	-	2.519763780
94	RY*(1)H7	575	0.000961030	-	0.851135463
95	RY*(2)H7	576	0.000113309	-	1.912698159
96	RY*(3)H7	577	0.000108717	-	1.917886516
97	RY*(4)H7	578	0.000072168	-	2.081700889
98	RY*(5)H7	579	0.000021462	-	2.519763779
99	BD*(1)C1-C2		0.047539457	-	0.381014697
100	BD*(1)C1-H5		0.006787987	-	0.382886222
101	BD*(1)C1-H6		0.005508672	-	0.363195148
102	BD*(1)C1-H7		0.005508672	-	0.363195148
103	BD*(1)C2-O3		0.007271172	-	0.620234419
104	BD*(2)C2-O3		0.050787870	-	-0.003249027
105	BD*(1)C2-H4		0.071018977	-	0.336262197

DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS'