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	-153.86723491 Hartree
Dipole Moment	1.9073 Debye
Server	class (397058)
CPU time	80.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	64.1953998	2.14132804502
b	10.4407521	0.34826600274
c	8.9802091	0.29954753231

Atom	Symbol	Charge
1	C	-0.215302
2	C	0.043229
3	O	-0.372028
4	H	0.274736
5	H	0.084591
6	H	0.089455
7	H	0.095318

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-19.16013
2	-	2	-	-10.23105
3	-	2	-	-10.15356
4	-	2	-	-1.06633
5	-	2	-	-0.76125
6	-	2	-	-0.59527
7	-	2	-	-0.55516
8	-	2	-	-0.45186
9	-	2	-	-0.4115
10	-	2	-	-0.39787
11	-	2	-	-0.36362
12	-	2	-	-0.24154
13	-	0	-	-0.01092
14	-	0	-	0.01098
15	-	0	-	0.0316
16	-	0	-	0.03823
17	-	0	-	0.06473
18	-	0	-	0.07
19	-	0	-	0.08384
20	-	0	-	0.11591
21	-	0	-	0.13115
22	-	0	-	0.14969
23	-	0	-	0.16809
24	-	0	-	0.17513
25	-	0	-	0.19492
26	-	0	-	0.2078
27	-	0	-	0.20907
28	-	0	-	0.25319
29	-	0	-	0.29313
30	-	0	-	0.34484
31	-	0	-	0.35518
32	-	0	-	0.44252
33	-	0	-	0.45544
34	-	0	-	0.50358
35	-	0	-	0.51163
36	-	0	-	0.53252
37	-	0	-	0.57316
38	-	0	-	0.60526
39	-	0	-	0.61006
40	-	0	-	0.64648
41	-	0	-	0.66411
42	-	0	-	0.722
43	-	0	-	0.73079
44	-	0	-	0.77604
45	-	0	-	0.81803
46	-	0	-	0.85377
47	-	0	-	0.8766
48	-	0	-	0.992
49	-	0	-	1.03397
50	-	0	-	1.04421
51	-	0	-	1.07821
52	-	0	-	1.09808
53	-	0	-	1.22852
54	-	0	-	1.24596
55	-	0	-	1.31756
56	-	0	-	1.33982
57	-	0	-	1.37325
58	-	0	-	1.49054
59	-	0	-	1.63453
60	-	0	-	1.67844
61	-	0	-	1.71668
62	-	0	-	1.75279
63	-	0	-	1.81454
64	-	0	-	1.88736
65	-	0	-	2.04953
66	-	0	-	2.08232
67	-	0	-	2.12234
68	-	0	-	2.1655
69	-	0	-	2.1705
70	-	0	-	2.35058
71	-	0	-	2.35803
72	-	0	-	2.5011
73	-	0	-	2.55302
74	-	0	-	2.60162
75	-	0	-	2.72215
76	-	0	-	2.72476
77	-	0	-	2.78616
78	-	0	-	2.87556
79	-	0	-	2.88042
80	-	0	-	3.05161
81	-	0	-	3.0685
82	-	0	-	3.11097
83	-	0	-	3.2337
84	-	0	-	3.27338
85	-	0	-	3.33182
86	-	0	-	3.35663
87	-	0	-	3.42959
88	-	0	-	3.5785
89	-	0	-	3.62002
90	-	0	-	3.65347
91	-	0	-	3.78464
92	-	0	-	3.92623
93	-	0	-	4.16254
94	-	0	-	4.79974
95	-	0	-	4.9584
96	-	0	-	5.40052
97	-	0	-	5.89777
98	-	0	-	6.81294
99	-	0	-	6.91752
100	-	0	-	6.97966
101	-	0	-	7.21371
102	-	0	-	7.27742
103	-	0	-	23.78747
104	-	0	-	24.13032
105	-	0	-	49.91362
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.49063
2	C	0.15450
3	O	-0.69944
4	H	0.47483
5	H	0.16001
6	H	0.20107
7	H	0.19967

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999184995	-	-10.012893214
2	C1 Val(2S)	1.049667821	-	-0.212945613
3	C1 Ryd(3S)	0.002952519	-	0.675032567
4	C1 Ryd(4S)	0.000108575	-	0.854853696
5	C1 Ryd(5S)	0.000000864	-	22.979123897
6	C1 Val(2p)	1.122459367	-	-0.067305192
7	C1 Ryd(3p)	0.004979372	-	0.582944759
8	C1 Ryd(4p)	0.000196424	-	1.273729472
9	C1 Ryd(5p)	0.000080619	-	2.315526654
10	C1 Val(2p)	1.178030905	-	-0.044376391
11	C1 Ryd(3p)	0.002254758	-	0.795930560
12	C1 Ryd(4p)	0.000163342	-	1.172023752
13	C1 Ryd(5p)	0.000063909	-	2.321149256
14	C1 Val(2p)	1.120704474	-	-0.115825588
15	C1 Ryd(3p)	0.004045323	-	0.451384069
16	C1 Ryd(4p)	0.000109448	-	0.795628104
17	C1 Ryd(5p)	0.000012591	-	2.205900538
18	C1 Ryd(3d)	0.001219686	-	1.982907515
19	C1 Ryd(4d)	0.000201748	-	3.007390617
20	C1 Ryd(3d)	0.000454207	-	1.397709527
21	C1 Ryd(4d)	0.000022984	-	2.723304048
22	C1 Ryd(3d)	0.000517683	-	1.297447900
23	C1 Ryd(4d)	0.000115763	-	2.653360160
24	C1 Ryd(3d)	0.001246918	-	2.016439690
25	C1 Ryd(4d)	0.000351036	-	3.035608606
26	C1 Ryd(3d)	0.001459423	-	1.710738989
27	C1 Ryd(4d)	0.000029371	-	2.901188829
28	C2 Cor(1S)	1.999021990	-	-10.103922954
29	C2 Val(2S)	0.930863490	-	-0.197534051
30	C2 Ryd(3S)	0.005659596	-	0.693061471
31	C2 Ryd(4S)	0.000131337	-	1.757569633
32	C2 Ryd(5S)	0.000008487	-	21.565747561
33	C2 Val(2p)	0.897638931	-	-0.060353106
34	C2 Ryd(4p)	0.004851216	-	0.778428137
35	C2 Ryd(3p)	0.000482246	-	0.399065659
36	C2 Ryd(5p)	0.000214926	-	2.830359389
37	C2 Val(2p)	1.007810314	-	-0.054708647
38	C2 Ryd(4p)	0.004781073	-	0.976116225
39	C2 Ryd(3p)	0.000289043	-	0.294150851
40	C2 Ryd(5p)	0.000182654	-	2.880371313
41	C2 Val(2p)	0.987167367	-	-0.125520293
42	C2 Ryd(4p)	0.001874236	-	0.566950607
43	C2 Ryd(3p)	0.000172148	-	0.293921134
44	C2 Ryd(5p)	0.000035696	-	2.560219274
45	C2 Ryd(4d)	0.001108402	-	3.405628659
46	C2 Ryd(3d)	0.000063105	-	2.650407661
47	C2 Ryd(4d)	0.001193569	-	2.767419959
48	C2 Ryd(3d)	0.000106520	-	1.975351632
49	C2 Ryd(4d)	0.000177299	-	2.769142763
50	C2 Ryd(3d)	0.000084173	-	1.860369121
51	C2 Ryd(4d)	0.001010195	-	3.389158814
52	C2 Ryd(3d)	0.000129429	-	2.829106158
53	C2 Ryd(4d)	0.000332437	-	3.010990141
54	C2 Ryd(3d)	0.000111018	-	2.308963324
55	O3 Cor(1S)	1.999751781	-	-18.953299933
56	O3 Val(2S)	1.665586685	-	-0.920958746
57	O3 Ryd(3S)	0.002406183	-	0.663791185
58	O3 Ryd(4S)	0.000168272	-	1.661485418
59	O3 Ryd(5S)	0.000000180	-	49.470607095
60	O3 Val(2p)	1.414984120	-	-0.308964620
61	O3 Ryd(3p)	0.002686012	-	0.627381562
62	O3 Ryd(4p)	0.000140928	-	1.151334387
63	O3 Ryd(5p)	0.000020089	-	5.264826623
64	O3 Val(2p)	1.717769412	-	-0.334561470
65	O3 Ryd(3p)	0.001674604	-	0.597800271
66	O3 Ryd(4p)	0.000232336	-	1.007811961
67	O3 Ryd(5p)	0.000038648	-	4.942248019
68	O3 Val(2p)	1.873469382	-	-0.326664127
69	O3 Ryd(3p)	0.003730129	-	0.429148698
70	O3 Ryd(4p)	0.000016477	-	0.974563940
71	O3 Ryd(5p)	0.000002230	-	4.791095627
72	O3 Ryd(3d)	0.006426648	-	2.081995443
73	O3 Ryd(4d)	0.000032039	-	7.048757747
74	O3 Ryd(3d)	0.000085411	-	1.432161654
75	O3 Ryd(4d)	0.000019905	-	6.749262760
76	O3 Ryd(3d)	0.004238525	-	1.461948846
77	O3 Ryd(4d)	0.000035347	-	6.733746947
78	O3 Ryd(3d)	0.002560321	-	1.658778664
79	O3 Ryd(4d)	0.000064057	-	6.894385379
80	O3 Ryd(3d)	0.003301973	-	1.735822067
81	O3 Ryd(4d)	0.000001851	-	6.860191055
82	H4 Val(1S)	0.522724377	-	0.091690506
83	H4 Ryd(2S)	0.000619279	-	0.922096254
84	H4 Ryd(3S)	0.000319603	-	1.776364602
85	H4 Ryd(2p)	0.000379607	-	2.618299687
86	H4 Ryd(2p)	0.000336533	-	2.242123321
87	H4 Ryd(2p)	0.000790874	-	1.889281279
88	H5 Val(1S)	0.837972570	-	0.000469795
89	H5 Ryd(2S)	0.000984918	-	0.655660045
90	H5 Ryd(3S)	0.000114060	-	2.102390855
91	H5 Ryd(2p)	0.000097772	-	2.160873590
92	H5 Ryd(2p)	0.000561191	-	2.774213472
93	H5 Ryd(2p)	0.000261666	-	1.701492275
94	H6 Val(1S)	0.797798881	-	0.042353738
95	H6 Ryd(2S)	0.000339507	-	0.663000871
96	H6 Ryd(3S)	0.000115731	-	2.040114324
97	H6 Ryd(2p)	0.000197597	-	2.615385344
98	H6 Ryd(2p)	0.000252304	-	2.402852695
99	H6 Ryd(2p)	0.000222571	-	1.799302010
100	H7 Val(1S)	0.798038812	-	0.045720254
101	H7 Ryd(2S)	0.001350444	-	0.781343396
102	H7 Ryd(3S)	0.000102374	-	1.926030380
103	H7 Ryd(2p)	0.000089232	-	2.203586713
104	H7 Ryd(2p)	0.000417526	-	2.791053643
105	H7 Ryd(2p)	0.000334001	-	1.803282524

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.124774028	-	-0.120355802
2	BD(1)C2(C1) 2s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.989282214	-	-0.128914816
3	BD(2)C1(C2) 1s(39.05%)p1.56(60.76%)d0.00(0.19%)	0.984464118	-	-0.043338371
4	BD(2)C2(C1) 2s(43.97%)p1.27(55.99%)d0.00(0.05%)	1.016727189	-	-0.066126872
5	BD(1)C1(H6) 1s(30.22%)p2.31(69.69%)d0.00(0.09%)	1.183091958	-	-0.121906097
6	BD(1)H6(C1) 6s(99.96%)p0.00(0.04%)	0.798099648	-	0.044111983
7	BD(1)C1(H7) 1s(30.77%)p2.25(69.16%)d0.00(0.07%)	1.191715341	-	-0.127598686
8	BD(1)H7(C1) 7s(99.96%)p0.00(0.04%)	0.798405824	-	0.049006679
9	BD(1)C2(O3) 2s(25.90%)p2.86(73.97%)d0.01(0.13%)	0.659241263	-	-0.064440469
10	BD(1)O3(C2) 3s(33.76%)p1.95(65.94%)d0.01(0.31%)	1.359669172	-	-0.498760556
11	BD(1)C2(H5) 2s(30.49%)p2.28(69.46%)d0.00(0.06%)	1.169595624	-	-0.152527442
12	BD(1)H5(C2) 5s(99.94%)p0.00(0.06%)	0.838488022	-	0.003457908
13	BD(1)O3(H4) 3s(20.87%)p3.77(78.77%)d0.02(0.37%)	1.470500309	-	-0.447027270
14	BD(1)H4(O3) 4s(99.96%)p0.00(0.04%)	0.522923796	-	0.097397903
15	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999188442	-	-10.013230097
16	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999024125	-	-10.104138313
17	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999751028	-	-18.953682532
18	LP(1)O3 s(45.35%)p1.20(54.53%)d0.00(0.13%)	1.983509440	-	-0.616743188
19	LP(2)O3 s(0.00%)p1.00(99.77%)d0.00(0.23%)	1.878365191	-	-0.329373161
20	RY*(1)C1 s(16.09%)p4.75(76.41%)d0.47(7.50%)	0.004615601	-	1.074873966
21	RY*(2)C1 s(0.00%)p1.00(85.22%)d0.17(14.78%)	0.001208444	-	0.457745077
22	RY*(3)C1 s(25.61%)p2.65(67.93%)d0.25(6.46%)	0.000992999	-	1.323359768
23	RY*(4)C1 s(9.38%)p3.27(30.72%)d6.38(59.89%)	0.000377186	-	1.515622896
24	RY*(5)C1 s(43.34%)p0.53(22.80%)d0.78(33.86%)	0.000167815	-	0.881237265
25	RY*(6)C1 s(6.22%)p3.08(19.15%)d11.99(74.63%)	0.000017392	-	1.271763273
26	RY*(7)C1 s(99.87%)p0.00(0.08%)d0.00(0.06%)	0.000000141	-	22.952503738
27	RY*(8)C1 s(0.85%)p99.99(97.49%)d1.94(1.66%)	0.000000742	-	0.922813457
28	RY*(9)C1 s(2.70%)p33.68(90.99%)d2.33(6.31%)	0.000003512	-	2.436286668
29	RY*(10)C1 s(18.72%)p3.85(72.10%)d0.49(9.19%)	0.000000340	-	0.834834928
30	RY*(11)C1 s(0.00%)p1.00(100.00%)	0.000000000	-	0.883210499
31	RY*(12)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	2.219370215
32	RY*(13)C1 s(38.88%)p0.52(20.38%)d1.05(40.74%)	0.000006982	-	1.231713350
33	RY*(14)C1 s(7.06%)p1.28(9.05%)d11.88(83.89%)	0.000008203	-	2.879156552
34	RY*(15)C1 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000000000	-	1.394940185
35	RY*(16)C1 s(0.00%)p1.00(1.37%)d71.81(98.63%)	0.000000000	-	2.689445491
36	RY*(17)C1 s(0.00%)p1.00(8.40%)d10.90(91.60%)	-0.000000000	-	1.206555814
37	RY*(18)C1 s(0.00%)p1.00(5.01%)d18.97(94.99%)	-0.000000000	-	2.677997280
38	RY*(19)C1 s(13.62%)p0.49(6.69%)d5.85(79.68%)	0.000000033	-	1.740182178
39	RY*(20)C1 s(13.27%)p0.23(3.06%)d6.31(83.68%)	0.000000455	-	3.064321425
40	RY*(21)C1 s(3.95%)p20.78(82.05%)d3.55(14.00%)	0.000000093	-	2.249967072
41	RY*(22)C1 s(0.39%)p3.78(1.48%)d99.99(98.12%)	0.000000298	-	3.214505160
42	RY*(1)C2 s(2.82%)p33.07(93.12%)d1.44(4.06%)	0.004276479	-	1.165438440
43	RY*(2)C2 s(55.01%)p0.66(36.41%)d0.16(8.58%)	0.002759448	-	1.162727742
44	RY*(3)C2 s(17.87%)p3.69(66.02%)d0.90(16.10%)	0.002265614	-	1.284559123
45	RY*(4)C2 s(0.00%)p1.00(9.63%)d9.39(90.37%)	0.001528794	-	2.057769129
46	RY*(5)C2 s(5.12%)p10.89(55.80%)d7.63(39.08%)	0.000657569	-	2.300827644
47	RY*(6)C2 s(26.62%)p2.07(55.18%)d0.68(18.20%)	0.000111889	-	1.860889796
48	RY*(7)C2 s(99.45%)p0.00(0.35%)d0.00(0.20%)	0.000000029	-	21.236569741
49	RY*(8)C2 s(1.86%)p50.92(94.59%)d1.91(3.55%)	0.000007895	-	0.441869012
50	RY*(9)C2 s(7.16%)p12.91(92.42%)d0.06(0.42%)	0.000001103	-	2.687210650
51	RY*(10)C2 s(0.00%)p1.00(90.56%)d0.10(9.44%)	-0.000000000	-	0.767539583
52	RY*(11)C2 s(0.00%)p1.00(98.13%)d0.02(1.87%)	0.000000000	-	0.328882672
53	RY*(12)C2 s(0.00%)p1.00(99.68%)d0.00(0.32%)	-0.000000000	-	2.575828251
54	RY*(13)C2 s(30.25%)p0.51(15.54%)d1.79(54.21%)	0.000007975	-	2.523687936
55	RY*(14)C2 s(8.11%)p0.11(0.85%)d11.22(91.03%)	0.000000316	-	2.733217776
56	RY*(15)C2 s(10.97%)p6.87(75.32%)d1.25(13.71%)	0.000006391	-	1.926161947
57	RY*(16)C2 s(0.00%)p1.00(0.94%)d99.99(99.06%)	-0.000000000	-	2.479589753
58	RY*(17)C2 s(0.00%)p1.00(0.95%)d99.99(99.05%)	0.000000000	-	2.666025108
59	RY*(18)C2 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000000000	-	1.921134516
60	RY*(19)C2 s(27.32%)p0.45(12.37%)d2.21(60.31%)	0.000001913	-	2.266202559
61	RY*(20)C2 s(3.51%)p0.11(0.40%)d27.41(96.09%)	0.000000050	-	2.858128513
62	RY*(21)C2 s(1.37%)p1.22(1.67%)d70.65(96.96%)	0.000000598	-	2.923643024
63	RY*(22)C2 s(2.22%)p0.23(0.52%)d43.71(97.26%)	0.000004421	-	2.368705430
64	RY*(1)O3 s(25.75%)p2.82(72.71%)d0.06(1.53%)	0.003573024	-	0.785284339
65	RY*(2)O3 s(0.00%)p1.00(95.62%)d0.05(4.38%)	0.003232216	-	0.534957084
66	RY*(3)O3 s(50.50%)p0.52(26.07%)d0.46(23.44%)	0.000546376	-	0.795629923
67	RY*(4)O3 s(9.96%)p3.64(36.29%)d5.40(53.75%)	0.000149045	-	1.758249888
68	RY*(5)O3 s(15.74%)p3.73(58.75%)d1.62(25.51%)	0.000103539	-	1.132247977
69	RY*(6)O3 s(0.79%)p97.73(77.42%)d27.51(21.79%)	0.000012310	-	1.405206204
70	RY*(7)O3 s(2.95%)p17.49(51.60%)d15.41(45.46%)	0.000011502	-	1.747346665
71	RY*(8)O3 s(0.31%)p64.96(20.41%)d99.99(79.28%)	0.000020393	-	2.186064169
72	RY*(9)O3 s(2.52%)p34.09(85.88%)d4.61(11.60%)	-0.000000000	-	4.115931798
73	RY*(10)O3 s(0.78%)p99.99(95.50%)d4.78(3.73%)	-0.000000000	-	5.195926661
74	RY*(11)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.973814592
75	RY*(12)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	4.790154057
76	RY*(13)O3 s(2.79%)p22.29(62.16%)d12.57(35.05%)	-0.000000000	-	1.376085748
77	RY*(14)O3 s(0.07%)p32.80(2.43%)d99.99(97.49%)	-0.000000000	-	6.897902032
78	RY*(15)O3 s(0.00%)p1.00(2.69%)d36.19(97.31%)	0.000000000	-	1.427054091
79	RY*(16)O3 s(0.00%)p1.00(0.59%)d99.99(99.41%)	0.000000000	-	6.700043133
80	RY*(17)O3 s(0.00%)p1.00(0.59%)d99.99(99.41%)	0.000000000	-	1.456501747
81	RY*(18)O3 s(0.00%)p1.00(0.73%)d99.99(99.27%)	0.000000000	-	6.692112801
82	RY*(19)O3 s(87.81%)p0.11(9.24%)d0.03(2.95%)	-0.000000000	-	1.683579468
83	RY*(20)O3 s(0.18%)p12.73(2.26%)d99.99(97.56%)	-0.000000000	-	6.295881822
84	RY*(21)O3 s(99.82%)p0.00(0.03%)d0.00(0.15%)	0.000000000	-	49.461182089
85	RY*(22)O3 s(0.05%)p0.51(0.03%)d99.99(99.92%)	-0.000000000	-	6.829126871
86	RY*(1)H4 s(0.00%)p1.00(100.00%)	0.000790874	-	1.889281279
87	RY*(2)H4 s(77.00%)p0.30(23.00%)	0.000685338	-	1.458800747
88	RY*(3)H4 s(48.84%)p1.05(51.16%)	0.000543811	-	1.543634737
89	RY*(4)H4 s(69.05%)p0.45(30.95%)	0.000212144	-	1.989201390
90	RY*(5)H4 s(5.15%)p18.43(94.85%)	0.000014311	-	2.561539594
91	RY*(1)H5 s(96.58%)p0.04(3.42%)	0.001023363	-	0.706154097
92	RY*(2)H5 s(0.00%)p1.00(100.00%)	0.000261666	-	1.701492275
93	RY*(3)H5 s(94.59%)p0.06(5.41%)	0.000118902	-	2.019162126
94	RY*(4)H5 s(3.35%)p28.87(96.65%)	0.000070696	-	2.184942499
95	RY*(5)H5 s(5.54%)p17.04(94.46%)	0.000029529	-	2.779891126
96	RY*(1)H6 s(91.15%)p0.10(8.85%)	0.000368268	-	0.828728605
97	RY*(2)H6 s(0.00%)p1.00(100.00%)	0.000222571	-	1.799302010
98	RY*(3)H6 s(85.52%)p0.17(14.48%)	0.000119872	-	2.154419022
99	RY*(4)H6 s(15.69%)p5.38(84.31%)	0.000102987	-	2.236987918
100	RY*(5)H6 s(7.68%)p12.03(92.32%)	0.000013244	-	2.499459444
101	RY*(1)H7 s(96.31%)p0.04(3.69%)	0.001404304	-	0.803609214
102	RY*(2)H7 s(0.00%)p1.00(100.00%)	0.000334001	-	1.803282524
103	RY*(3)H7 s(80.67%)p0.24(19.33%)	0.000115083	-	2.055356431
104	RY*(4)H7 s(21.60%)p3.63(78.40%)	0.000051288	-	2.273895811
105	RY*(5)H7 s(1.46%)p67.35(98.54%)	0.000021889	-	2.565866250

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	1, 2	1.996003997	-	-0.281730280
2	BD(2)C1-C2	3, 4	1.991576929	-	-0.763168036
3	BD(1)C1-H6	5, 6	1.977303104	-	-0.516594075
4	BD(1)C1-H7	7, 8	1.981727327	-	-0.516469386
5	BD(1)C2-O3	9, 10	1.995636462	-	-0.907781260
6	BD(1)C2-H5	11, 12	1.982584935	-	-0.544458653
7	BD(1)O3-H4	13, 14	1.989155682	-	-0.747375291
8	CR(1)C1	15	1.999188442	-	-10.013230097
9	CR(1)C2	16	1.999024125	-	-10.104138313
10	CR(1)O3	17	1.999751028	-	-18.953682532
11	LP(1)O3	18	1.983509440	-	-0.616743188
12	LP(2)O3	19	1.878365191	-	-0.329373161
13	RY*(1)C1	20	0.004615601	-	1.074873966
14	RY*(2)C1	21	0.001208444	-	0.457745077
15	RY*(3)C1	22	0.000992999	-	1.323359768
16	RY*(4)C1	23	0.000377186	-	1.515622896
17	RY*(5)C1	24	0.000167815	-	0.881237265
18	RY*(6)C1	25	0.000017392	-	1.271763273
19	RY*(7)C1	26	0.000000141	-	22.952503738
20	RY*(8)C1	27	0.000000742	-	0.922813457
21	RY*(9)C1	28	0.000003512	-	2.436286668
22	RY*(10)C1	29	0.000000340	-	0.834834928
23	RY*(11)C1	30	0.000000000	-	0.883210499
24	RY*(12)C1	31	0.000000000	-	2.219370215
25	RY*(13)C1	32	0.000006982	-	1.231713350
26	RY*(14)C1	33	0.000008203	-	2.879156552
27	RY*(15)C1	34	0.000000000	-	1.394940185
28	RY*(16)C1	35	0.000000000	-	2.689445491
29	RY*(17)C1	36	-0.000000000	-	1.206555814
30	RY*(18)C1	37	-0.000000000	-	2.677997280
31	RY*(19)C1	38	0.000000033	-	1.740182178
32	RY*(20)C1	39	0.000000455	-	3.064321425
33	RY*(21)C1	40	0.000000093	-	2.249967072
34	RY*(22)C1	41	0.000000298	-	3.214505160
35	RY*(1)C2	42	0.004276479	-	1.165438440
36	RY*(2)C2	43	0.002759448	-	1.162727742
37	RY*(3)C2	44	0.002265614	-	1.284559123
38	RY*(4)C2	45	0.001528794	-	2.057769129
39	RY*(5)C2	46	0.000657569	-	2.300827644
40	RY*(6)C2	47	0.000111889	-	1.860889796
41	RY*(7)C2	48	0.000000029	-	21.236569741
42	RY*(8)C2	49	0.000007895	-	0.441869012
43	RY*(9)C2	50	0.000001103	-	2.687210650
44	RY*(10)C2	51	-0.000000000	-	0.767539583
45	RY*(11)C2	52	0.000000000	-	0.328882672
46	RY*(12)C2	53	-0.000000000	-	2.575828251
47	RY*(13)C2	54	0.000007975	-	2.523687936
48	RY*(14)C2	55	0.000000316	-	2.733217776
49	RY*(15)C2	56	0.000006391	-	1.926161947
50	RY*(16)C2	57	-0.000000000	-	2.479589753
51	RY*(17)C2	58	0.000000000	-	2.666025108
52	RY*(18)C2	59	0.000000000	-	1.921134516
53	RY*(19)C2	60	0.000001913	-	2.266202559
54	RY*(20)C2	61	0.000000050	-	2.858128513
55	RY*(21)C2	62	0.000000598	-	2.923643024
56	RY*(22)C2	63	0.000004421	-	2.368705430
57	RY*(1)O3	64	0.003573024	-	0.785284339
58	RY*(2)O3	65	0.003232216	-	0.534957084
59	RY*(3)O3	66	0.000546376	-	0.795629923
60	RY*(4)O3	67	0.000149045	-	1.758249888
61	RY*(5)O3	68	0.000103539	-	1.132247977
62	RY*(6)O3	69	0.000012310	-	1.405206204
63	RY*(7)O3	70	0.000011502	-	1.747346665
64	RY*(8)O3	71	0.000020393	-	2.186064169
65	RY*(9)O3	72	-0.000000000	-	4.115931798
66	RY*(10)O3	73	-0.000000000	-	5.195926661
67	RY*(11)O3	74	-0.000000000	-	0.973814592
68	RY*(12)O3	75	0.000000000	-	4.790154057
69	RY*(13)O3	76	-0.000000000	-	1.376085748
70	RY*(14)O3	77	-0.000000000	-	6.897902032
71	RY*(15)O3	78	0.000000000	-	1.427054091
72	RY*(16)O3	79	0.000000000	-	6.700043133
73	RY*(17)O3	80	0.000000000	-	1.456501747
74	RY*(18)O3	81	0.000000000	-	6.692112801
75	RY*(19)O3	82	-0.000000000	-	1.683579468
76	RY*(20)O3	83	-0.000000000	-	6.295881822
77	RY*(21)O3	84	-0.000000000	-	49.461182089
78	RY*(22)O3	85	-0.000000000	-	6.829126871
79	RY*(1)H4	86	0.000790874	-	1.889281279
80	RY*(2)H4	87	0.000685338	-	1.458800747
81	RY*(3)H4	88	0.000543811	-	1.543634737
82	RY*(4)H4	89	0.000212144	-	1.989201390
83	RY*(5)H4	90	0.000014311	-	2.561539594
84	RY*(1)H5	91	0.001023363	-	0.706154097
85	RY*(2)H5	92	0.000261666	-	1.701492275
86	RY*(3)H5	93	0.000118902	-	2.019162126
87	RY*(4)H5	94	0.000070696	-	2.184942499
88	RY*(5)H5	95	0.000029529	-	2.779891126
89	RY*(1)H6	96	0.000368268	-	0.828728605
90	RY*(2)H6	97	0.000222571	-	1.799302010
91	RY*(3)H6	98	0.000119872	-	2.154419022
92	RY*(4)H6	99	0.000102987	-	2.236987918
93	RY*(5)H6	100	0.000013244	-	2.499459444
94	RY*(1)H7	101	0.001404304	-	0.803609214
95	RY*(2)H7	102	0.000334001	-	1.803282524
96	RY*(3)H7	103	0.000115083	-	2.055356431
97	RY*(4)H7	104	0.000051288	-	2.273895811
98	RY*(5)H7	105	0.000021889	-	2.565866250
99	BD*(1)C1-C2		0.118052246	-	0.032459662
100	BD*(2)C1-C2		0.009614377	-	0.653702793
101	BD*(1)C1-H6		0.003888502	-	0.438799961
102	BD*(1)C1-H7		0.008393838	-	0.437877380
103	BD*(1)C2-O3		0.023273973	-	0.344580234
104	BD*(1)C2-H5		0.025498710	-	0.395389120
105	BD*(1)O3-H4		0.004268422	-	0.397745924

... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS