WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C2H2
Symmetry	D*H
Basis	6-311+G(2d,p)
RB3LYP Energy	-77.3579256919 Hartree
Dipole Moment	0.0000 Debye
Server	class (387059)
CPU time	63.9 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.0000000	0.00000000000
b	35.7410162	1.19219197302
c	35.7410162	1.19219197302

Atom	Symbol	Charge
1	C	-0.144919
2	H	0.144919
3	C	-0.144919
4	H	0.144919

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	SGG	2	-	-10.18189
2	SGU	2	-	-10.17933
3	SGG	2	-	-0.76198
4	SGU	2	-	-0.57479
5	SGG	2	-	-0.5064
6	PIU	2	-	-0.30167
7	PIU	2	-	-0.30167
8	PIG	0	-	0.01276
9	PIG	0	-	0.01276
10	SGG	0	-	0.01826
11	SGU	0	-	0.02206
12	PIU	0	-	0.06669
13	PIU	0	-	0.06669
14	SGG	0	-	0.07153
15	PIG	0	-	0.13357
16	PIG	0	-	0.13357
17	SGU	0	-	0.13756
18	SGU	0	-	0.17809
19	SGG	0	-	0.2122
20	SGU	0	-	0.34907
21	SGG	0	-	0.38818
22	PIU	0	-	0.5091
23	PIU	0	-	0.5091
24	DLTG	0	-	0.58431
25	DLTG	0	-	0.58431
26	PIG	0	-	0.5948
27	PIG	0	-	0.5948
28	SGU	0	-	0.69077
29	SGG	0	-	0.69264
30	PIU	0	-	0.73895
31	PIU	0	-	0.73895
32	SGG	0	-	0.79216
33	SGU	0	-	0.86798
34	DLTU	0	-	0.88354
35	DLTU	0	-	0.88354
36	SGU	0	-	1.00479
37	PIG	0	-	1.12482
38	PIG	0	-	1.12482
39	SGG	0	-	1.30492
40	SGU	0	-	1.69224
41	PIU	0	-	1.86679
42	PIU	0	-	1.86679
43	PIG	0	-	2.16179
44	PIG	0	-	2.16179
45	SGG	0	-	2.53793
46	SGU	0	-	2.59915
47	PIU	0	-	2.76692
48	PIU	0	-	2.76692
49	SGG	0	-	2.84352
50	PIU	0	-	2.91378
51	PIU	0	-	2.91378
52	SGU	0	-	2.9541
53	PIG	0	-	3.06097
54	PIG	0	-	3.06097
55	DLTG	0	-	3.18524
56	DLTG	0	-	3.18524
57	SGG	0	-	3.31509
58	DLTU	0	-	3.3756
59	DLTU	0	-	3.3756
60	SGG	0	-	3.54281
61	SGU	0	-	3.76787
62	PIG	0	-	3.83626
63	PIG	0	-	3.83626
64	SGU	0	-	4.77024
65	SGG	0	-	23.46319
66	SGU	0	-	24.76467
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.22372
2	H	0.22372
3	C	-0.22372
4	H	0.22372

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.998784700	-	-10.034562621
2	C1 Val(2S)	1.012876192	-	-0.160250118
3	C1 Ryd(4S)	0.005126415	-	0.712367835
4	C1 Ryd(3S)	0.000029716	-	0.394365400
5	C1 Ryd(5S)	0.000000274	-	22.921536069
6	C1 Val(2p)	0.999097173	-	-0.106448983
7	C1 Ryd(4p)	0.000007959	-	1.313899528
8	C1 Ryd(3p)	0.000046347	-	0.286014197
9	C1 Ryd(5p)	0.000000005	-	1.847856798
10	C1 Val(2p)	0.999097173	-	-0.106448983
11	C1 Ryd(4p)	0.000007959	-	1.313899528
12	C1 Ryd(3p)	0.000046347	-	0.286014197
13	C1 Ryd(5p)	0.000000005	-	1.847856798
14	C1 Val(2p)	1.205040301	-	0.024702990
15	C1 Ryd(4p)	0.001075490	-	1.730392827
16	C1 Ryd(3p)	0.000176077	-	0.836335506
17	C1 Ryd(5p)	0.000056603	-	2.139575835
18	C1 Ryd(4d)	0.000000000	-	2.774265650
19	C1 Ryd(3d)	0.000000000	-	1.240083505
20	C1 Ryd(4d)	0.000685449	-	2.801270721
21	C1 Ryd(3d)	0.000018024	-	1.892813854
22	C1 Ryd(4d)	0.000685449	-	2.801270721
23	C1 Ryd(3d)	0.000018024	-	1.892813854
24	C1 Ryd(4d)	-0.000000000	-	2.774265616
25	C1 Ryd(3d)	-0.000000000	-	1.240083503
26	C1 Ryd(4d)	0.000757058	-	3.825588318
27	C1 Ryd(3d)	0.000090687	-	2.679823303
28	H2 Val(1S)	0.774378249	-	0.046131971
29	H2 Ryd(3S)	0.000746483	-	1.689514168
30	H2 Ryd(2S)	0.000261201	-	0.746312250
31	H2 Ryd(2p)	0.000145042	-	1.707356913
32	H2 Ryd(2p)	0.000145042	-	1.707356913
33	H2 Ryd(2p)	0.000600554	-	2.836475940
34	C3 Cor(1S)	1.998784700	-	-10.034562621
35	C3 Val(2S)	1.012876192	-	-0.160250118
36	C3 Ryd(4S)	0.005126415	-	0.712367835
37	C3 Ryd(3S)	0.000029716	-	0.394365390
38	C3 Ryd(5S)	0.000000274	-	22.921536078
39	C3 Val(2p)	0.999097173	-	-0.106448983
40	C3 Ryd(4p)	0.000007959	-	1.313899528
41	C3 Ryd(3p)	0.000046347	-	0.286014197
42	C3 Ryd(5p)	0.000000005	-	1.847856798
43	C3 Val(2p)	0.999097173	-	-0.106448983
44	C3 Ryd(4p)	0.000007959	-	1.313899528
45	C3 Ryd(3p)	0.000046347	-	0.286014197
46	C3 Ryd(5p)	0.000000005	-	1.847856798
47	C3 Val(2p)	1.205040301	-	0.024702990
48	C3 Ryd(4p)	0.001075490	-	1.730392827
49	C3 Ryd(3p)	0.000176077	-	0.836335506
50	C3 Ryd(5p)	0.000056603	-	2.139575835
51	C3 Ryd(4d)	0.000000000	-	2.774265650
52	C3 Ryd(3d)	0.000000000	-	1.240083505
53	C3 Ryd(4d)	0.000685449	-	2.801270721
54	C3 Ryd(3d)	0.000018024	-	1.892813854
55	C3 Ryd(4d)	0.000685449	-	2.801270721
56	C3 Ryd(3d)	0.000018024	-	1.892813854
57	C3 Ryd(4d)	-0.000000000	-	2.774265616
58	C3 Ryd(3d)	-0.000000000	-	1.240083503
59	C3 Ryd(4d)	0.000757058	-	3.825588318
60	C3 Ryd(3d)	0.000090687	-	2.679823303
61	H4 Val(1S)	0.774378249	-	0.046131971
62	H4 Ryd(3S)	0.000746483	-	1.689514168
63	H4 Ryd(2S)	0.000261201	-	0.746312250
64	H4 Ryd(2p)	0.000145042	-	1.707356913
65	H4 Ryd(2p)	0.000145042	-	1.707356913
66	H4 Ryd(2p)	0.000600554	-	2.836475940

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(H2) 1s(47.87%)p1.09(52.10%)d0.00(0.03%)	1.220698704	-	-0.207865543
2	BD(1)H2(C1) 2s(99.93%)p0.00(0.07%)	0.774917864	-	0.050703867
3	BD(1)C1(C3) 1s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.999854958	-	-0.104342534
4	BD(1)C3(C1) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.999854958	-	-0.104342534
5	BD(2)C1(C3) 1s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.999854958	-	-0.104342534
6	BD(2)C3(C1) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.999854958	-	-0.104342534
7	BD(3)C1(C3) 1s(52.26%)p0.91(47.68%)d0.00(0.06%)	1.000775026	-	0.082944516
8	BD(3)C3(C1) 3s(52.26%)p0.91(47.68%)d0.00(0.06%)	1.000775026	-	0.082944516
9	BD(1)C3(H4) 3s(47.87%)p1.09(52.10%)d0.00(0.03%)	1.220698704	-	-0.207865543
10	BD(1)H4(C3) 4s(99.93%)p0.00(0.07%)	0.774917864	-	0.050703867
11	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998794752	-	-10.035247296
12	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998794752	-	-10.035247296
13	RY*(1)C1 s(76.40%)p0.31(23.40%)d0.00(0.20%)	0.003569483	-	1.239942495
14	RY*(2)C1 s(21.02%)p3.32(69.86%)d0.43(9.12%)	0.000164992	-	0.665399299
15	RY*(3)C1 s(99.95%)p0.00(0.05%)d0.00(0.01%)	0.000000000	-	22.910492171
16	RY*(4)C1 s(0.00%)p1.00(100.00%)	-0.000000000	-	1.314313847
17	RY*(5)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.285818701
18	RY*(6)C1 s(0.00%)p1.00(100.00%)	0.000000000	-	1.847861290
19	RY*(7)C1 s(0.00%)p1.00(100.00%)	-0.000000000	-	1.314313847
20	RY*(8)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.285818701
21	RY*(9)C1 s(0.00%)p1.00(100.00%)	0.000000000	-	1.847861290
22	RY*(10)C1 s(86.38%)p0.16(13.62%)d0.00(0.00%)	0.000000398	-	0.655555626
23	RY*(11)C1 s(0.26%)p99.99(99.72%)d0.07(0.02%)	0.000000925	-	0.723918380
24	RY*(12)C1 s(12.93%)p6.73(87.07%)	0.000004513	-	2.594520769
25	RY*(13)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.774265650
26	RY*(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.240083505
27	RY*(15)C1 s(0.00%)p1.00(0.07%)d99.99(99.93%)	-0.000000000	-	2.799040106
28	RY*(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.892714704
29	RY*(17)C1 s(0.00%)p1.00(0.07%)d99.99(99.93%)	-0.000000000	-	2.799040106
30	RY*(18)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	1.892714704
31	RY*(19)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	2.774265616
32	RY*(20)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	1.240083503
33	RY*(21)C1 s(2.30%)p2.56(5.88%)d40.01(91.82%)	0.000000705	-	3.695539659
34	RY*(22)C1 s(0.63%)p1.00(0.62%)d99.99(98.75%)	0.000004014	-	2.744675266
35	RY*(1)H2 s(97.31%)p0.03(2.69%)	0.000773471	-	1.767818471
36	RY*(2)H2 s(99.40%)p0.01(0.60%)	0.000262692	-	0.760640782
37	RY*(3)H2 s(0.00%)p1.00(100.00%)	0.000145042	-	1.707356913
38	RY*(4)H2 s(0.00%)p1.00(100.00%)	0.000145042	-	1.707356913
39	RY*(5)H2 s(3.37%)p28.71(96.63%)	0.000032460	-	2.739271209
40	RY*(1)C3 s(76.40%)p0.31(23.40%)d0.00(0.20%)	0.003569483	-	1.239942495
41	RY*(2)C3 s(21.02%)p3.32(69.86%)d0.43(9.12%)	0.000164992	-	0.665399298
42	RY*(3)C3 s(99.95%)p0.00(0.05%)d0.00(0.01%)	0.000000000	-	22.910492184
43	RY*(4)C3 s(0.00%)p1.00(100.00%)	0.000000000	-	1.314313847
44	RY*(5)C3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.285818701
45	RY*(6)C3 s(0.00%)p1.00(100.00%)	-0.000000000	-	1.847861290
46	RY*(7)C3 s(0.00%)p1.00(100.00%)	-0.000000000	-	1.314313847
47	RY*(8)C3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.285818701
48	RY*(9)C3 s(0.00%)p1.00(100.00%)	-0.000000000	-	1.847861290
49	RY*(10)C3 s(86.38%)p0.16(13.62%)d0.00(0.00%)	0.000000398	-	0.655555620
50	RY*(11)C3 s(0.26%)p99.99(99.72%)d0.07(0.02%)	0.000000925	-	0.723918379
51	RY*(12)C3 s(12.93%)p6.73(87.07%)	0.000004513	-	2.594520768
52	RY*(13)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.774265650
53	RY*(14)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.240083505
54	RY*(15)C3 s(0.00%)p1.00(0.07%)d99.99(99.93%)	-0.000000000	-	2.799040106
55	RY*(16)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	1.892714704
56	RY*(17)C3 s(0.00%)p1.00(0.07%)d99.99(99.93%)	-0.000000000	-	2.799040106
57	RY*(18)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.892714704
58	RY*(19)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	2.774265616
59	RY*(20)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	1.240083503
60	RY*(21)C3 s(2.30%)p2.56(5.88%)d40.01(91.82%)	0.000000705	-	3.695539657
61	RY*(22)C3 s(0.63%)p1.00(0.62%)d99.99(98.75%)	0.000004014	-	2.744675264
62	RY*(1)H4 s(97.31%)p0.03(2.69%)	0.000773471	-	1.767818471
63	RY*(2)H4 s(99.40%)p0.01(0.60%)	0.000262692	-	0.760640782
64	RY*(3)H4 s(0.00%)p1.00(100.00%)	0.000145042	-	1.707356913
65	RY*(4)H4 s(0.00%)p1.00(100.00%)	0.000145042	-	1.707356913
66	RY*(5)H4 s(3.37%)p28.71(96.63%)	0.000032460	-	2.739271209

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-H2	2630, 2631	1.989538934	-	-0.604965236
2	BD(1)C1-C3	2632, 2633	1.999709914	-	-0.301385347
3	BD(2)C1-C3	2634, 2635	1.999709914	-	-0.301385347
4	BD(3)C1-C3	2636, 2637	1.992054150	-	-0.882104913
5	BD(1)C3-H4	2638, 2639	1.989538934	-	-0.604965236
6	CR(1)C1	2640	1.998794752	-	-10.035247296
7	CR(1)C3	2641	1.998794752	-	-10.035247296
8	RY*(1)C1	2642	0.003569483	-	1.239942495
9	RY*(2)C1	2643	0.000164992	-	0.665399299
10	RY*(3)C1	2644	0.000000000	-	22.910492171
11	RY*(4)C1	2645	-0.000000000	-	1.314313847
12	RY*(5)C1	2646	-0.000000000	-	0.285818701
13	RY*(6)C1	2647	0.000000000	-	1.847861290
14	RY*(7)C1	2648	-0.000000000	-	1.314313847
15	RY*(8)C1	2649	-0.000000000	-	0.285818701
16	RY*(9)C1	2650	0.000000000	-	1.847861290
17	RY*(10)C1	2651	0.000000398	-	0.655555626
18	RY*(11)C1	2652	0.000000925	-	0.723918380
19	RY*(12)C1	2653	0.000004513	-	2.594520769
20	RY*(13)C1	2654	0.000000000	-	2.774265650
21	RY*(14)C1	2655	0.000000000	-	1.240083505
22	RY*(15)C1	2656	-0.000000000	-	2.799040106
23	RY*(16)C1	2657	0.000000000	-	1.892714704
24	RY*(17)C1	2658	-0.000000000	-	2.799040106
25	RY*(18)C1	2659	-0.000000000	-	1.892714704
26	RY*(19)C1	2660	-0.000000000	-	2.774265616
27	RY*(20)C1	2661	-0.000000000	-	1.240083503
28	RY*(21)C1	2662	0.000000705	-	3.695539659
29	RY*(22)C1	2663	0.000004014	-	2.744675266
30	RY*(1)H2	2664	0.000773471	-	1.767818471
31	RY*(2)H2	2665	0.000262692	-	0.760640782
32	RY*(3)H2	2666	0.000145042	-	1.707356913
33	RY*(4)H2	2667	0.000145042	-	1.707356913
34	RY*(5)H2	2668	0.000032460	-	2.739271209
35	RY*(1)C3	2669	0.003569483	-	1.239942495
36	RY*(2)C3	2670	0.000164992	-	0.665399298
37	RY*(3)C3	2671	0.000000000	-	22.910492184
38	RY*(4)C3	2672	0.000000000	-	1.314313847
39	RY*(5)C3	2673	-0.000000000	-	0.285818701
40	RY*(6)C3	2674	-0.000000000	-	1.847861290
41	RY*(7)C3	2675	-0.000000000	-	1.314313847
42	RY*(8)C3	2676	-0.000000000	-	0.285818701
43	RY*(9)C3	2677	-0.000000000	-	1.847861290
44	RY*(10)C3	2678	0.000000398	-	0.655555620
45	RY*(11)C3	2679	0.000000925	-	0.723918379
46	RY*(12)C3	2680	0.000004513	-	2.594520768
47	RY*(13)C3	2681	0.000000000	-	2.774265650
48	RY*(14)C3	2682	0.000000000	-	1.240083505
49	RY*(15)C3	2683	-0.000000000	-	2.799040106
50	RY*(16)C3	2684	-0.000000000	-	1.892714704
51	RY*(17)C3	2685	-0.000000000	-	2.799040106
52	RY*(18)C3	2686	0.000000000	-	1.892714704
53	RY*(19)C3	2687	-0.000000000	-	2.774265616
54	RY*(20)C3	2688	-0.000000000	-	1.240083503
55	RY*(21)C3	2689	0.000000705	-	3.695539657
56	RY*(22)C3	2690	0.000004014	-	2.744675264
57	RY*(1)H4	2691	0.000773471	-	1.767818471
58	RY*(2)H4	2692	0.000262692	-	0.760640782
59	RY*(3)H4	2693	0.000145042	-	1.707356913
60	RY*(4)H4	2694	0.000145042	-	1.707356913
61	RY*(5)H4	2695	0.000032460	-	2.739271209
62	BD*(1)C1-H2		0.006077634	-	0.447803560
63	BD*(1)C1-C3		0.000000000	-	0.092700280
64	BD*(2)C1-C3		-0.000000000	-	0.092700280
65	BD*(3)C1-C3		0.009495899	-	1.047993945
66	BD*(1)C3-H4		0.006077634	-	0.447803560

SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU.