WebMO Job Summary

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C2H2
Symmetry	D*H
Basis	6-31G(d)
RHF Energy	-76.8153869151 Hartree
MP2 Energy	-77.06679350052 Hartree
Dipole Moment	0.0000 Debye
Server	batch (368892)
CPU time	1.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.0000000	0.00000000000
b	34.7286435	1.15842285465
c	34.7286435	1.15842285465

Atom	Symbol	Charge
1	C	-0.282510
2	C	-0.282510
3	H	0.282510
4	H	0.282510

Display Range		- / 34
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGG	2	-11.24437 Hartree
2	SGU	2	-11.24100 Hartree
3	SGG	2	-1.01505 Hartree
4	SGU	2	-0.76112 Hartree
5	SGG	2	-0.66950 Hartree
6	PIU	2	-0.39690 Hartree
7	PIU	2	-0.39690 Hartree
8	PIG	0	0.21239 Hartree
9	PIG	0	0.21239 Hartree
10	SGU	0	0.24636 Hartree
11	SGG	0	0.29476 Hartree
12	SGU	0	0.60985 Hartree
13	SGG	0	0.64702 Hartree
14	PIU	0	0.74971 Hartree
15	PIU	0	0.74971 Hartree
16	PIG	0	0.90319 Hartree
17	PIG	0	0.90319 Hartree
18	SGU	0	0.93878 Hartree
19	SGG	0	1.04572 Hartree
20	SGG	0	1.28345 Hartree
21	SGU	0	1.52947 Hartree
22	SGU	0	1.74253 Hartree
23	PIU	0	1.78495 Hartree
24	PIU	0	1.78495 Hartree
25	DLTG	0	1.82080 Hartree
26	DLTG	0	1.82080 Hartree
27	DLTU	0	2.24264 Hartree
28	DLTU	0	2.24264 Hartree
29	SGG	0	2.76142 Hartree
30	PIG	0	2.80968 Hartree
31	PIG	0	2.80968 Hartree
32	SGU	0	3.55792 Hartree
33	SGG	0	4.54854 Hartree
34	SGU	0	4.76018 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.24558
2	C	-0.24558
3	H	0.24558
4	H	0.24558

Display Range		- / 34
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998741176	-11.092126063 Hartree
2	C1 Val(2S)	1.009668998	-0.156373598 Hartree
3	C1 Ryd(3S)	0.003200528	1.292741753 Hartree
4	C1 Ryd(4S)	0.000047780	4.088898932 Hartree
5	C1 Val(2p)	0.998256269	-0.052753266 Hartree
6	C1 Ryd(3p)	0.000006612	0.800041912 Hartree
7	C1 Val(2p)	0.998256269	-0.052753266 Hartree
8	C1 Ryd(3p)	0.000006612	0.800041912 Hartree
9	C1 Val(2p)	1.230387354	0.033661530 Hartree
10	C1 Ryd(3p)	0.001943677	1.321804717 Hartree
11	C1 Ryd(3d)	0.000000000	2.031723527 Hartree
12	C1 Ryd(3d)	0.001737118	2.284222695 Hartree
13	C1 Ryd(3d)	0.001737118	2.284222695 Hartree
14	C1 Ryd(3d)	0.000000000	2.031723527 Hartree
15	C1 Ryd(3d)	0.001593688	3.194483996 Hartree
16	C2 Cor(1S)	1.998741176	-11.092126063 Hartree
17	C2 Val(2S)	1.009668998	-0.156373598 Hartree
18	C2 Ryd(3S)	0.003200528	1.292741753 Hartree
19	C2 Ryd(4S)	0.000047780	4.088898932 Hartree
20	C2 Val(2p)	0.998256269	-0.052753266 Hartree
21	C2 Ryd(3p)	0.000006612	0.800041912 Hartree
22	C2 Val(2p)	0.998256269	-0.052753266 Hartree
23	C2 Ryd(3p)	0.000006612	0.800041912 Hartree
24	C2 Val(2p)	1.230387354	0.033661530 Hartree
25	C2 Ryd(3p)	0.001943677	1.321804717 Hartree
26	C2 Ryd(3d)	0.000000000	2.031723527 Hartree
27	C2 Ryd(3d)	0.001737118	2.284222695 Hartree
28	C2 Ryd(3d)	0.001737118	2.284222695 Hartree
29	C2 Ryd(3d)	0.000000000	2.031723527 Hartree
30	C2 Ryd(3d)	0.001593688	3.194483996 Hartree
31	H3 Val(1S)	0.753634842	0.202075232 Hartree
32	H3 Ryd(2S)	0.000781958	0.632311532 Hartree
33	H4 Val(1S)	0.753634842	0.202075232 Hartree
34	H4 Ryd(2S)	0.000781958	0.632311532 Hartree

Display Range		- / 34
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(0.00%)p1.00(99.83%)d0.00(0.17%)	1.000000000	-0.048295765 Hartree
2	BD(1)C2(C1) 2s(0.00%)p1.00(99.83%)d0.00(0.17%)	1.000000000	-0.048295765 Hartree
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.83%)d0.00(0.17%)	1.000000000	-0.048295765 Hartree
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.83%)d0.00(0.17%)	1.000000000	-0.048295765 Hartree
5	BD(3)C1(C2) 1s(51.78%)p0.93(48.16%)d0.00(0.06%)	1.001661823	0.111796964 Hartree
6	BD(3)C2(C1) 2s(51.78%)p0.93(48.16%)d0.00(0.06%)	1.001661823	0.111796964 Hartree
7	BD(1)C1(H4) 1s(48.10%)p1.08(51.80%)d0.00(0.09%)	1.241359867	-0.217451155 Hartree
8	BD(1)H4(C1) 4s(100.00%)	0.753625418	0.204226382 Hartree
9	BD(1)C2(H3) 2s(48.10%)p1.08(51.80%)d0.00(0.09%)	1.241359867	-0.217451155 Hartree
10	BD(1)H3(C2) 3s(100.00%)	0.753625418	0.204226382 Hartree
11	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998751088	-11.092859258 Hartree
12	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998751088	-11.092859258 Hartree
13	RY*(1)C1 s(63.31%)p0.58(36.69%)d0.00(0.01%)	0.003740580	1.500203796 Hartree
14	RY*(2)C1 s(37.84%)p1.47(55.78%)d0.17(6.38%)	0.000061250	1.269299536 Hartree
15	RY*(3)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.800597159 Hartree
16	RY*(4)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.800597159 Hartree
17	RY*(5)C1 s(96.44%)p0.04(3.56%)d0.00(0.00%)	0.000000274	4.063029158 Hartree
18	RY*(6)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.031723527 Hartree
19	RY*(7)C1 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000000000	2.279209946 Hartree
20	RY*(8)C1 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000000000	2.279209946 Hartree
21	RY*(9)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.031723527 Hartree
22	RY*(10)C1 s(2.52%)p1.59(4.01%)d37.02(93.46%)	0.000008318	3.049072225 Hartree
23	RY*(1)C2 s(63.31%)p0.58(36.69%)d0.00(0.01%)	0.003740580	1.500203796 Hartree
24	RY*(2)C2 s(37.84%)p1.47(55.78%)d0.17(6.38%)	0.000061250	1.269299536 Hartree
25	RY*(3)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.800597159 Hartree
26	RY*(4)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.800597159 Hartree
27	RY*(5)C2 s(96.44%)p0.04(3.56%)d0.00(0.00%)	0.000000274	4.063029159 Hartree
28	RY*(6)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.031723527 Hartree
29	RY*(7)C2 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000000000	2.279209946 Hartree
30	RY*(8)C2 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000000000	2.279209946 Hartree
31	RY*(9)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.031723527 Hartree
32	RY*(10)C2 s(2.52%)p1.59(4.01%)d37.02(93.46%)	0.000008318	3.049072225 Hartree
33	RY*(1)H3 s(100.00%)	0.000791381	0.630160383 Hartree
34	RY*(1)H4 s(100.00%)	0.000791381	0.630160383 Hartree

Display Range		- / 34
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	587, 588	1.999999999	-0.396898166 Hartree
2	BD(2)C1-C2	589, 590	1.999999999	-0.396898166 Hartree
3	BD(3)C1-C2	591, 592	1.990290536	-1.115251613 Hartree
4	BD(1)C1-H4	593, 594	1.988873760	-0.788217242 Hartree
5	BD(1)C2-H3	595, 596	1.988873760	-0.788217242 Hartree
6	CR(1)C1	597	1.998751088	-11.092859258 Hartree
7	CR(1)C2	598	1.998751088	-11.092859258 Hartree
8	RY*(1)C1	599	0.003740580	1.500203796 Hartree
9	RY*(2)C1	600	0.000061250	1.269299536 Hartree
10	RY*(3)C1	601	0.000000000	0.800597159 Hartree
11	RY*(4)C1	602	0.000000000	0.800597159 Hartree
12	RY*(5)C1	603	0.000000274	4.063029158 Hartree
13	RY*(6)C1	604	0.000000000	2.031723527 Hartree
14	RY*(7)C1	605	0.000000000	2.279209946 Hartree
15	RY*(8)C1	606	0.000000000	2.279209946 Hartree
16	RY*(9)C1	607	0.000000000	2.031723527 Hartree
17	RY*(10)C1	608	0.000008318	3.049072225 Hartree
18	RY*(1)C2	609	0.003740580	1.500203796 Hartree
19	RY*(2)C2	610	0.000061250	1.269299536 Hartree
20	RY*(3)C2	611	0.000000000	0.800597159 Hartree
21	RY*(4)C2	612	0.000000000	0.800597159 Hartree
22	RY*(5)C2	613	0.000000274	4.063029159 Hartree
23	RY*(6)C2	614	0.000000000	2.031723527 Hartree
24	RY*(7)C2	615	0.000000000	2.279209946 Hartree
25	RY*(8)C2	616	0.000000000	2.279209946 Hartree
26	RY*(9)C2	617	0.000000000	2.031723527 Hartree
27	RY*(10)C2	618	0.000008318	3.049072225 Hartree
28	RY*(1)H3	619	0.000791381	0.630160383 Hartree
29	RY*(1)H4	620	0.000791381	0.630160383 Hartree
30	BD*(1)C1-C2		0.000000000	0.300306636 Hartree
31	BD*(2)C1-C2		0.000000000	0.300306636 Hartree
32	BD*(3)C1-C2		0.013033108	1.338845540 Hartree
33	BD*(1)C1-H4		0.006111525	0.774992469 Hartree
34	BD*(1)C2-H3		0.006111525	0.774992469 Hartree

ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984