WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CO
Symmetry	C*V
Basis	6-31G(d)
RB3LYP Energy	-113.309454336 Hartree
Dipole Moment	0.0599 Debye
Server	batch (55439)
CPU time	13 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.0000000	0.00000000000
b	56.9252740	1.89882275157
c	56.9252740	1.89882275157

Atom	Symbol	Charge
1	C	0.174373
2	O	-0.174373

Display Range		- / 30
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.25805 Hartree
2	-	2	-10.30433 Hartree
3	-	2	-1.15791 Hartree
4	-	2	-0.57004 Hartree
5	-	2	-0.46743 Hartree
6	-	2	-0.46743 Hartree
7	-	2	-0.37145 Hartree
8	-	0	-0.02177 Hartree
9	-	0	-0.02177 Hartree
10	-	0	0.26241 Hartree
11	-	0	0.51174 Hartree
12	-	0	0.51174 Hartree
13	-	0	0.57522 Hartree
14	-	0	0.74924 Hartree
15	-	0	0.79954 Hartree
16	-	0	0.91633 Hartree
17	-	0	0.91633 Hartree
18	-	0	1.37167 Hartree
19	-	0	1.47906 Hartree
20	-	0	1.47906 Hartree
21	-	0	1.54043 Hartree
22	-	0	1.54043 Hartree
23	-	0	1.94253 Hartree
24	-	0	1.94254 Hartree
25	-	0	2.39581 Hartree
26	-	0	2.59906 Hartree
27	-	0	2.59906 Hartree
28	-	0	2.94967 Hartree
29	-	0	3.67316 Hartree
30	-	0	3.90056 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	0.50564
2	O	-0.50564

Display Range		- / 30
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999992861	-10.304075937 Hartree
2	C1 Val(2s)	1.667104767	-0.350033977 Hartree
3	C1 Ryd(3s)	0.019609172	0.764001846 Hartree
4	C1 Ryd(4s)	0.000057136	3.815413547 Hartree
5	C1 Val(2p)	0.462298012	-0.095314663 Hartree
6	C1 Ryd(3p)	0.000026441	0.506478060 Hartree
7	C1 Val(2p)	0.462298012	-0.095314663 Hartree
8	C1 Ryd(3p)	0.000026441	0.506478060 Hartree
9	C1 Val(2p)	0.863558751	0.111028963 Hartree
10	C1 Ryd(3p)	0.011197968	0.572829116 Hartree
11	C1 Ryd(3d)	0.000000000	1.703231910 Hartree
12	C1 Ryd(3d)	0.002729131	2.192434122 Hartree
13	C1 Ryd(3d)	0.002729131	2.192434122 Hartree
14	C1 Ryd(3d)	0.000000000	1.703222287 Hartree
15	C1 Ryd(3d)	0.002732693	2.429332046 Hartree
16	O2 Cor(1s)	1.999998699	-19.257898311 Hartree
17	O2 Val(2s)	1.740855845	-0.788960101 Hartree
18	O2 Ryd(3s)	0.005246754	1.741398152 Hartree
19	O2 Ryd(4s)	0.000096253	3.152875665 Hartree
20	O2 Val(2p)	1.529318979	-0.350745747 Hartree
21	O2 Ryd(3p)	0.000023276	0.910469247 Hartree
22	O2 Val(2p)	1.529318979	-0.350745747 Hartree
23	O2 Ryd(3p)	0.000023276	0.910469247 Hartree
24	O2 Val(2p)	1.674940566	-0.386474054 Hartree
25	O2 Ryd(3p)	0.000848578	1.062624592 Hartree
26	O2 Ryd(3d)	0.000000000	1.718367635 Hartree
27	O2 Ryd(3d)	0.005604160	1.915044829 Hartree
28	O2 Ryd(3d)	0.005604160	1.915044829 Hartree
29	O2 Ryd(3d)	0.000000000	1.718367483 Hartree
30	O2 Ryd(3d)	0.013759957	2.453429044 Hartree

Display Range		- / 30
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999992861	-10.304075937 Hartree
2	CR(1)O2 s(100.00%)	1.999998699	-19.257898311 Hartree
3	LP(1)C1 s(77.38%)p0.29(22.59%)d0.00(0.03%)	1.998610056	-0.416498289 Hartree
4	LP(1)O2 s(54.77%)p0.82(45.12%)d0.00(0.11%)	1.992993385	-0.643661023 Hartree
5	BD(1)C1(O2) 1s(24.66%)p3.04(74.96%)d0.02(0.38%)	0.558638430	0.275456247 Hartree
6	BD(1)O2(C1) 2s(45.37%)p1.19(53.86%)d0.02(0.77%)	1.441361653	-0.526061081 Hartree
7	BD(2)C1(O2) 1s(0.00%)p1.00(99.41%)d0.01(0.59%)	0.465053585	-0.086326844 Hartree
8	BD(2)O2(C1) 2s(0.00%)p1.00(99.63%)d0.00(0.37%)	1.534946415	-0.351963753 Hartree
9	BD(3)C1(O2) 1s(0.00%)p1.00(99.41%)d0.01(0.59%)	0.465053585	-0.086326844 Hartree
10	BD(3)O2(C1) 2s(0.00%)p1.00(99.63%)d0.00(0.37%)	1.534946415	-0.351963753 Hartree
11	RY(1)C1 s(34.43%)p1.89(65.04%)d0.02(0.53%)	0.007009156	0.701855901 Hartree
12	RY(2)C1 s(27.37%)p0.36(9.72%)d2.30(62.91%)	0.000002794	1.849088718 Hartree
13	RY(3)C1 s(99.38%)p0.00(0.30%)d0.00(0.32%)	0.000000000	3.585092692 Hartree
14	RY(4)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.508148779 Hartree
15	RY(5)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.508148779 Hartree
16	RY(6)C1 s(36.78%)p0.74(27.39%)d0.97(35.83%)	0.000000051	1.347576271 Hartree
17	RY(7)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.703231910 Hartree
18	RY(8)C1 s(0.00%)p1.00(0.59%)d99.99(99.41%)	0.000000000	2.181775583 Hartree
19	RY(9)C1 s(0.00%)p1.00(0.59%)d99.99(99.41%)	0.000000000	2.181775583 Hartree
20	RY(10)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.703222287 Hartree
21	RY(1)O2 s(41.43%)p0.64(26.43%)d0.78(32.14%)	0.001391215	1.791118054 Hartree
22	RY(2)O2 s(48.53%)p0.86(41.61%)d0.20(9.86%)	0.000001620	1.900138617 Hartree
23	RY(3)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.910756815 Hartree
24	RY(4)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.910756815 Hartree
25	RY(5)O2 s(65.46%)p0.23(15.08%)d0.30(19.46%)	0.000000079	1.821681457 Hartree
26	RY(6)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.718367635 Hartree
27	RY(7)O2 s(0.00%)p1.00(0.37%)d99.99(99.63%)	0.000000000	1.915975267 Hartree
28	RY(8)O2 s(0.00%)p1.00(0.37%)d99.99(99.63%)	0.000000000	1.915975267 Hartree
29	RY(9)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.718367483 Hartree
30	RY(10)O2 s(44.44%)p0.40(17.90%)d0.85(37.66%)	0.000000000	2.891677273 Hartree

Display Range		- / 30
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999992861	-10.304075937 Hartree
2	CR(1)O2	2	1.999998699	-19.257898311 Hartree
3	LP(1)C1	3	1.998610056	-0.416498289 Hartree
4	LP(1)O2	4	1.992993385	-0.643661023 Hartree
5	BD(1)C1-O2	5, 6	2.000000000	-1.033304454 Hartree
6	BD(2)C1-O2	7, 8	2.000000000	-0.467428959 Hartree
7	BD(3)C1-O2	9, 10	2.000000000	-0.467428959 Hartree
8	BD*(1)C1-O2		0.000000083	0.782699619 Hartree
9	BD*(2)C1-O2		0.000000000	0.029138362 Hartree
10	BD*(3)C1-O2		0.000000000	0.029138362 Hartree
11	RY(1)C1	11	0.007009156	0.701855901 Hartree
12	RY(2)C1	12	0.000002794	1.849088718 Hartree
13	RY(3)C1	13	0.000000000	3.585092692 Hartree
14	RY(4)C1	14	0.000000000	0.508148779 Hartree
15	RY(5)C1	15	0.000000000	0.508148779 Hartree
16	RY(6)C1	16	0.000000051	1.347576271 Hartree
17	RY(7)C1	17	0.000000000	1.703231910 Hartree
18	RY(8)C1	18	0.000000000	2.181775583 Hartree
19	RY(9)C1	19	0.000000000	2.181775583 Hartree
20	RY(10)C1	20	0.000000000	1.703222287 Hartree
21	RY(1)O2	21	0.001391215	1.791118054 Hartree
22	RY(2)O2	22	0.000001620	1.900138617 Hartree
23	RY(3)O2	23	0.000000000	0.910756815 Hartree
24	RY(4)O2	24	0.000000000	0.910756815 Hartree
25	RY(5)O2	25	0.000000079	1.821681457 Hartree
26	RY(6)O2	26	0.000000000	1.718367635 Hartree
27	RY(7)O2	27	0.000000000	1.915975267 Hartree
28	RY(8)O2	28	0.000000000	1.915975267 Hartree
29	RY(9)O2	29	0.000000000	1.718367483 Hartree
30	RY(10)O2	30	0.000000000	2.891677273 Hartree

...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519