WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	N2
Symmetry	D*H
Basis	6-31G(d)
RB3LYP Energy	-109.524129072 Hartree
Dipole Moment	0.0000 Debye
Server	batch (259624)
CPU time	10.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.0000000	0.00000000000
b	59.0606819	1.97005229198
c	59.0606819	1.97005229198

Atom	Symbol	Charge
1	N	0.000000
2	N	0.000000

Display Range		- / 30
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGG	2	-14.44677 Hartree
2	SGU	2	-14.44512 Hartree
3	SGG	2	-1.12383 Hartree
4	SGU	2	-0.55343 Hartree
5	PIU	2	-0.46240 Hartree
6	PIU	2	-0.46240 Hartree
7	SGG	2	-0.42687 Hartree
8	PIG	0	-0.02412 Hartree
9	PIG	0	-0.02412 Hartree
10	SGU	0	0.41365 Hartree
11	SGG	0	0.59105 Hartree
12	PIU	0	0.60590 Hartree
13	PIU	0	0.60590 Hartree
14	SGG	0	0.64005 Hartree
15	PIG	0	0.75116 Hartree
16	PIG	0	0.75116 Hartree
17	SGU	0	0.78519 Hartree
18	SGU	0	1.23890 Hartree
19	DLTG	0	1.44991 Hartree
20	DLTG	0	1.44992 Hartree
21	PIU	0	1.54799 Hartree
22	PIU	0	1.54799 Hartree
23	DLTU	0	1.93901 Hartree
24	DLTU	0	1.93901 Hartree
25	SGG	0	2.40433 Hartree
26	PIG	0	2.59368 Hartree
27	PIG	0	2.59368 Hartree
28	SGU	0	2.81671 Hartree
29	SGG	0	3.28940 Hartree
30	SGU	0	3.58817 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	N	0.00000
2	N	0.00000

Display Range		- / 30
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1S)	1.999752775	-14.230555681 Hartree
2	N1 Val(2S)	1.624817859	-0.664551164 Hartree
3	N1 Ryd(3S)	0.021931341	0.911306635 Hartree
4	N1 Ryd(4S)	0.000021385	3.374665764 Hartree
5	N1 Val(2p)	0.995412089	-0.221538897 Hartree
6	N1 Ryd(3p)	0.000038489	0.673276546 Hartree
7	N1 Val(2p)	0.995412089	-0.221538897 Hartree
8	N1 Ryd(3p)	0.000038489	0.673276546 Hartree
9	N1 Val(2p)	1.341661774	-0.185579173 Hartree
10	N1 Ryd(3p)	0.006672619	0.627267323 Hartree
11	N1 Ryd(3d)	0.000000000	1.694461037 Hartree
12	N1 Ryd(3d)	0.004549421	2.054370125 Hartree
13	N1 Ryd(3d)	0.004549421	2.054370125 Hartree
14	N1 Ryd(3d)	0.000000000	1.694460656 Hartree
15	N1 Ryd(3d)	0.005142248	2.553171179 Hartree
16	N2 Cor(1S)	1.999752775	-14.230555681 Hartree
17	N2 Val(2S)	1.624817859	-0.664551164 Hartree
18	N2 Ryd(3S)	0.021931341	0.911306635 Hartree
19	N2 Ryd(4S)	0.000021385	3.374665764 Hartree
20	N2 Val(2p)	0.995412089	-0.221538897 Hartree
21	N2 Ryd(3p)	0.000038489	0.673276546 Hartree
22	N2 Val(2p)	0.995412089	-0.221538897 Hartree
23	N2 Ryd(3p)	0.000038489	0.673276546 Hartree
24	N2 Val(2p)	1.341661774	-0.185579173 Hartree
25	N2 Ryd(3p)	0.006672619	0.627267323 Hartree
26	N2 Ryd(3d)	0.000000000	1.694461037 Hartree
27	N2 Ryd(3d)	0.004549421	2.054370125 Hartree
28	N2 Ryd(3d)	0.004549421	2.054370125 Hartree
29	N2 Ryd(3d)	0.000000000	1.694460656 Hartree
30	N2 Ryd(3d)	0.005142248	2.553171179 Hartree

Display Range		- / 30
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)N1(N2) 1s(37.78%)p1.64(61.82%)d0.01(0.39%)	1.000000764	-0.171136779 Hartree
2	BD(1)N2(N1) 2s(37.78%)p1.64(61.82%)d0.01(0.39%)	1.000000764	-0.171136779 Hartree
3	BD(2)N1(N2) 1s(0.00%)p1.00(99.55%)d0.00(0.45%)	1.000000000	-0.218692598 Hartree
4	BD(2)N2(N1) 2s(0.00%)p1.00(99.55%)d0.00(0.45%)	1.000000000	-0.218692598 Hartree
5	BD(3)N1(N2) 1s(0.00%)p1.00(99.55%)d0.00(0.45%)	1.000000000	-0.218692598 Hartree
6	BD(3)N2(N1) 2s(0.00%)p1.00(99.55%)d0.00(0.45%)	1.000000000	-0.218692598 Hartree
7	CR(1)N1 s(100.00%)p0.00(0.00%)	1.999752154	-14.231247192 Hartree
8	CR(1)N2 s(100.00%)p0.00(0.00%)	1.999752154	-14.231247192 Hartree
9	LP(1)N1 s(63.49%)p0.57(36.45%)d0.00(0.05%)	1.993675102	-0.638868505 Hartree
10	LP(1)N2 s(63.49%)p0.57(36.45%)d0.00(0.05%)	1.993675102	-0.638868505 Hartree
11	RY*(1)N1 s(46.94%)p1.08(50.69%)d0.05(2.37%)	0.006534161	0.732018406 Hartree
12	RY*(2)N1 s(43.70%)p0.65(28.23%)d0.64(28.06%)	0.000037499	1.441950694 Hartree
13	RY*(3)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.674271823 Hartree
14	RY*(4)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.674271823 Hartree
15	RY*(5)N1 s(99.92%)p0.00(0.04%)d0.00(0.04%)	0.000000003	3.334193650 Hartree
16	RY*(6)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.694461037 Hartree
17	RY*(7)N1 s(0.00%)p1.00(0.45%)d99.99(99.55%)	0.000000000	2.050528548 Hartree
18	RY*(8)N1 s(0.00%)p1.00(0.45%)d99.99(99.55%)	0.000000000	2.050528548 Hartree
19	RY*(9)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.694460656 Hartree
20	RY*(10)N1 s(8.16%)p2.79(22.76%)d8.46(69.08%)	0.000000316	1.918814609 Hartree
21	RY*(1)N2 s(46.94%)p1.08(50.69%)d0.05(2.37%)	0.006534161	0.732018406 Hartree
22	RY*(2)N2 s(43.70%)p0.65(28.23%)d0.64(28.06%)	0.000037499	1.441950694 Hartree
23	RY*(3)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.674271823 Hartree
24	RY*(4)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.674271823 Hartree
25	RY*(5)N2 s(99.92%)p0.00(0.04%)d0.00(0.04%)	0.000000003	3.334193650 Hartree
26	RY*(6)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.694461037 Hartree
27	RY*(7)N2 s(0.00%)p1.00(0.45%)d99.99(99.55%)	0.000000000	2.050528548 Hartree
28	RY*(8)N2 s(0.00%)p1.00(0.45%)d99.99(99.55%)	0.000000000	2.050528548 Hartree
29	RY*(9)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.694460656 Hartree
30	RY*(10)N2 s(8.16%)p2.79(22.76%)d8.46(69.08%)	0.000000316	1.918814609 Hartree

Display Range		- / 30
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)N1-N2	82, 83	1.999999999	-1.240588004 Hartree
2	BD(2)N1-N2	84, 85	1.999999999	-0.462395896 Hartree
3	BD(3)N1-N2	86, 87	1.999999999	-0.462395896 Hartree
4	CR(1)N1	88	1.999752154	-14.231247192 Hartree
5	CR(1)N2	89	1.999752154	-14.231247192 Hartree
6	LP(1)N1	90	1.993675102	-0.638868505 Hartree
7	LP(1)N2	91	1.993675102	-0.638868505 Hartree
8	RY*(1)N1	92	0.006534161	0.732018406 Hartree
9	RY*(2)N1	93	0.000037499	1.441950694 Hartree
10	RY*(3)N1	94	0.000000000	0.674271823 Hartree
11	RY*(4)N1	95	0.000000000	0.674271823 Hartree
12	RY*(5)N1	96	0.000000003	3.334193650 Hartree
13	RY*(6)N1	97	0.000000000	1.694461037 Hartree
14	RY*(7)N1	98	0.000000000	2.050528548 Hartree
15	RY*(8)N1	99	0.000000000	2.050528548 Hartree
16	RY*(9)N1	100	0.000000000	1.694460656 Hartree
17	RY*(10)N1	101	0.000000316	1.918814609 Hartree
18	RY*(1)N2	102	0.006534161	0.732018406 Hartree
19	RY*(2)N2	103	0.000037499	1.441950694 Hartree
20	RY*(3)N2	104	0.000000000	0.674271823 Hartree
21	RY*(4)N2	105	0.000000000	0.674271823 Hartree
22	RY*(5)N2	106	0.000000003	3.334193650 Hartree
23	RY*(6)N2	107	0.000000000	1.694461037 Hartree
24	RY*(7)N2	108	0.000000000	2.050528548 Hartree
25	RY*(8)N2	109	0.000000000	2.050528548 Hartree
26	RY*(9)N2	110	0.000000000	1.694460656 Hartree
27	RY*(10)N2	111	0.000000316	1.918814609 Hartree
28	BD*(1)N1-N2		0.000001528	0.898314447 Hartree
29	BD*(2)N1-N2		0.000000000	0.025010701 Hartree
30	BD*(3)N1-N2		0.000000000	0.025010701 Hartree

IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW