WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H2
Symmetry	D*H
Basis	6-31G(d)
RB3LYP Energy	-77.3256461805 Hartree
Dipole Moment	0.0000 Debye
Server	batch (114175)
CPU time	13.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.0000000	0.00000000000
b	35.2737594	1.17660596385
c	35.2737594	1.17660596385

Atom	Symbol	Charge
1	C	-0.188313
2	C	-0.188313
3	H	0.188313
4	H	0.188313

Display Range		- / 34
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGG	2	-10.19217 Hartree
2	SGU	2	-10.18976 Hartree
3	SGG	2	-0.74262 Hartree
4	SGU	2	-0.56539 Hartree
5	SGG	2	-0.49158 Hartree
6	PIU	2	-0.28193 Hartree
7	PIU	2	-0.28193 Hartree
8	PIG	0	0.05243 Hartree
9	PIG	0	0.05243 Hartree
10	SGU	0	0.10558 Hartree
11	SGG	0	0.14883 Hartree
12	SGU	0	0.42673 Hartree
13	SGG	0	0.47082 Hartree
14	PIU	0	0.53292 Hartree
15	PIU	0	0.53292 Hartree
16	PIG	0	0.65425 Hartree
17	PIG	0	0.65425 Hartree
18	SGU	0	0.74675 Hartree
19	SGG	0	0.82440 Hartree
20	SGG	0	1.02846 Hartree
21	SGU	0	1.21766 Hartree
22	SGU	0	1.50514 Hartree
23	PIU	0	1.50643 Hartree
24	PIU	0	1.50643 Hartree
25	DLTG	0	1.54918 Hartree
26	DLTG	0	1.54918 Hartree
27	DLTU	0	1.94364 Hartree
28	DLTU	0	1.94364 Hartree
29	SGG	0	2.43195 Hartree
30	PIG	0	2.48719 Hartree
31	PIG	0	2.48719 Hartree
32	SGU	0	3.19107 Hartree
33	SGG	0	4.13473 Hartree
34	SGU	0	4.32924 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.24751
2	C	-0.24751
3	H	0.24751
4	H	0.24751

Display Range		- / 34
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997444	-10.190930527 Hartree
2	C1 Val(2s)	1.016685905	-0.074654639 Hartree
3	C1 Ryd(3s)	0.001433547	1.473580113 Hartree
4	C1 Ryd(4s)	0.000008052	3.472636470 Hartree
5	C1 Val(2p)	0.999094034	-0.090509406 Hartree
6	C1 Ryd(3p)	0.000072770	0.578680070 Hartree
7	C1 Val(2p)	0.999094034	-0.090509406 Hartree
8	C1 Ryd(3p)	0.000072770	0.578680070 Hartree
9	C1 Val(2p)	1.226723613	0.064590007 Hartree
10	C1 Ryd(3p)	0.000852939	1.029921943 Hartree
11	C1 Ryd(3d)	0.000000000	1.746414659 Hartree
12	C1 Ryd(3d)	0.000833196	1.987479001 Hartree
13	C1 Ryd(3d)	0.000833196	1.987479001 Hartree
14	C1 Ryd(3d)	0.000000000	1.746414545 Hartree
15	C1 Ryd(3d)	0.001811652	2.799936927 Hartree
16	C2 Cor(1s)	1.999997444	-10.190930527 Hartree
17	C2 Val(2s)	1.016685905	-0.074654639 Hartree
18	C2 Ryd(3s)	0.001433547	1.473580113 Hartree
19	C2 Ryd(4s)	0.000008052	3.472636470 Hartree
20	C2 Val(2p)	0.999094034	-0.090509406 Hartree
21	C2 Ryd(3p)	0.000072770	0.578680070 Hartree
22	C2 Val(2p)	0.999094034	-0.090509406 Hartree
23	C2 Ryd(3p)	0.000072770	0.578680070 Hartree
24	C2 Val(2p)	1.226723613	0.064590007 Hartree
25	C2 Ryd(3p)	0.000852939	1.029921943 Hartree
26	C2 Ryd(3d)	0.000000000	1.746414659 Hartree
27	C2 Ryd(3d)	0.000833196	1.987479001 Hartree
28	C2 Ryd(3d)	0.000833196	1.987479001 Hartree
29	C2 Ryd(3d)	0.000000000	1.746414545 Hartree
30	C2 Ryd(3d)	0.001811652	2.799936927 Hartree
31	H3 Val(1s)	0.752393256	0.101388942 Hartree
32	H3 Ryd(2s)	0.000093592	0.513456623 Hartree
33	H4 Val(1s)	0.752393256	0.101388942 Hartree
34	H4 Ryd(2s)	0.000093592	0.513456623 Hartree

Display Range		- / 34
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997444	-10.190930527 Hartree
2	CR(1)C2 s(100.00%)	1.999997444	-10.190930527 Hartree
3	BD(1)C1(C2) 1s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.000000000	-0.088795989 Hartree
4	BD(1)C2(C1) 2s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.000000000	-0.088795989 Hartree
5	BD(2)C1(C2) 1s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.000000000	-0.088795989 Hartree
6	BD(2)C2(C1) 2s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.000000000	-0.088795989 Hartree
7	BD(3)C1(C2) 1s(52.95%)p0.89(46.96%)d0.00(0.09%)	0.999799912	0.171149264 Hartree
8	BD(3)C2(C1) 2s(52.95%)p0.89(46.96%)d0.00(0.09%)	0.999799912	0.171149264 Hartree
9	BD(1)C1(H4) 1s(46.92%)p1.13(52.99%)d0.00(0.09%)	1.246574146	-0.167976788 Hartree
10	BD(1)H4(C1) 4s(100.00%)	0.752392554	0.101884931 Hartree
11	BD(1)C2(H3) 2s(46.92%)p1.13(52.99%)d0.00(0.09%)	1.246574146	-0.167976788 Hartree
12	BD(1)H3(C2) 3s(100.00%)	0.752392554	0.101884931 Hartree
13	RY(1)C1 s(60.63%)p0.65(39.21%)d0.00(0.16%)	0.001140075	1.460753918 Hartree
14	RY(2)C1 s(80.13%)p0.25(19.85%)d0.00(0.01%)	0.000000000	3.144453456 Hartree
15	RY(3)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.580037307 Hartree
16	RY(4)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.580037307 Hartree
17	RY(5)C1 s(50.13%)p0.72(36.25%)d0.27(13.62%)	0.000000331	1.639078914 Hartree
18	RY(6)C1 s(9.23%)p0.51(4.74%)d9.32(86.03%)	0.000001244	2.518552056 Hartree
19	RY(7)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.746414659 Hartree
20	RY(8)C1 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000000	1.984408347 Hartree
21	RY(9)C1 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000000	1.984408347 Hartree
22	RY(10)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.746414545 Hartree
23	RY(1)C2 s(60.63%)p0.65(39.21%)d0.00(0.16%)	0.001140075	1.460753918 Hartree
24	RY(2)C2 s(80.13%)p0.25(19.85%)d0.00(0.01%)	0.000000000	3.144453871 Hartree
25	RY(3)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.580037307 Hartree
26	RY(4)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.580037307 Hartree
27	RY(5)C2 s(50.13%)p0.72(36.25%)d0.27(13.62%)	0.000000331	1.639078461 Hartree
28	RY(6)C2 s(9.23%)p0.51(4.74%)d9.32(86.03%)	0.000001244	2.518552094 Hartree
29	RY(7)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.746414659 Hartree
30	RY(8)C2 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000000	1.984408347 Hartree
31	RY(9)C2 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000000	1.984408347 Hartree
32	RY(10)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.746414545 Hartree
33	RY(1)H3 s(100.00%)	0.000094294	0.512960634 Hartree
34	RY(1)H4 s(100.00%)	0.000094294	0.512960634 Hartree

Display Range		- / 34
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1449	1.999997444	-10.190930527 Hartree
2	CR(1)C2	1450	1.999997444	-10.190930527 Hartree
3	BD(1)C1-C2	1451, 1452	2.000000000	-0.281925211 Hartree
4	BD(2)C1-C2	1453, 1454	2.000000000	-0.281925211 Hartree
5	BD(3)C1-C2	1455, 1456	1.990621168	-0.687650278 Hartree
6	BD(1)C1-H4	1457, 1458	1.992717052	-0.547160588 Hartree
7	BD(1)C2-H3	1459, 1460	1.992717052	-0.547160588 Hartree
8	BD*(1)C1-C2		0.000000000	0.104333233 Hartree
9	BD*(2)C1-C2		0.000000000	0.104333233 Hartree
10	BD*(3)C1-C2		0.008978656	1.029948806 Hartree
11	BD*(1)C1-H4		0.006249648	0.481068731 Hartree
12	BD*(1)C2-H3		0.006249648	0.481068731 Hartree
13	RY(1)C1	1461	0.001140075	1.460753918 Hartree
14	RY(2)C1	1462	0.000000000	3.144453456 Hartree
15	RY(3)C1	1463	0.000000000	0.580037307 Hartree
16	RY(4)C1	1464	0.000000000	0.580037307 Hartree
17	RY(5)C1	1465	0.000000331	1.639078914 Hartree
18	RY(6)C1	1466	0.000001244	2.518552056 Hartree
19	RY(7)C1	1467	0.000000000	1.746414659 Hartree
20	RY(8)C1	1468	0.000000000	1.984408347 Hartree
21	RY(9)C1	1469	0.000000000	1.984408347 Hartree
22	RY(10)C1	1470	0.000000000	1.746414545 Hartree
23	RY(1)C2	1471	0.001140075	1.460753918 Hartree
24	RY(2)C2	1472	0.000000000	3.144453871 Hartree
25	RY(3)C2	1473	0.000000000	0.580037307 Hartree
26	RY(4)C2	1474	0.000000000	0.580037307 Hartree
27	RY(5)C2	1475	0.000000331	1.639078461 Hartree
28	RY(6)C2	1476	0.000001244	2.518552094 Hartree
29	RY(7)C2	1477	0.000000000	1.746414659 Hartree
30	RY(8)C2	1478	0.000000000	1.984408347 Hartree
31	RY(9)C2	1479	0.000000000	1.984408347 Hartree
32	RY(10)C2	1480	0.000000000	1.746414545 Hartree
33	RY(1)H3	1481	0.000094294	0.512960634 Hartree
34	RY(1)H4	1482	0.000094294	0.512960634 Hartree

... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ