WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	P(2)
Symmetry	OH
Basis	6-311+G(2d,p)
UB3LYP Energy	-341.220167695 Hartree
Dipole Moment	0.0000 Debye
Server	class (33765)
CPU time	1.9 sec

Atom	Symbol	Charge
1	P	0.000000

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1G	1	α	-77.10956
2	A1G	1	α	-6.59982
3	T1U	1	α	-4.76922
4	T1U	1	α	-4.76487
5	T1U	1	α	-4.74869
6	-	1	α	-0.57645
7	-	1	α	-0.26332
8	-	1	α	-0.22216
9	-	0	α	-0.1882
10	-	0	α	0.01065
11	-	0	α	0.0448
12	-	0	α	0.04644
13	-	0	α	0.04905
14	-	0	α	0.28478
15	-	0	α	0.28844
16	T2G	0	α	0.29362
17	-	0	α	0.29792
18	-	0	α	0.30206
19	T2G	0	α	0.31849
20	T2G	0	α	0.32355
21	-	0	α	0.33348
22	-	0	α	0.48145
23	T1U	0	α	1.49838
24	T1U	0	α	1.49892
25	T1U	0	α	1.53205
26	T2G	0	α	1.80469
27	-	0	α	1.80649
28	T2G	0	α	1.83077
29	T2G	0	α	1.83707
30	-	0	α	1.84504
31	A1G	0	α	6.5639
32	T1U	0	α	13.76343
33	T1U	0	α	13.76541
34	T1U	0	α	13.78365
35	A1G	0	α	162.657
36	A1G	1	β	-77.1048
37	A1G	1	β	-6.59536
38	T1U	1	β	-4.76675
39	T1U	1	β	-4.7492
40	T1U	1	β	-4.74596
41	-	1	β	-0.53582
42	-	1	β	-0.21079
43	-	0	β	-0.1766
44	-	0	β	-0.13775
45	-	0	β	0.01354
46	-	0	β	0.04646
47	-	0	β	0.04821
48	-	0	β	0.05173
49	-	0	β	0.29128
50	-	0	β	0.30443
51	-	0	β	0.30965
52	-	0	β	0.32801
53	T2G	0	β	0.32819
54	T2G	0	β	0.34011
55	T2G	0	β	0.35872
56	-	0	β	0.36388
57	-	0	β	0.49567
58	T1U	0	β	1.50469
59	T1U	0	β	1.53812
60	T1U	0	β	1.539
61	-	0	β	1.82117
62	T2G	0	β	1.82841
63	T2G	0	β	1.83158
64	T2G	0	β	1.85948
65	-	0	β	1.86109
66	A1G	0	β	6.57393
67	T1U	0	β	13.76704
68	T1U	0	β	13.78648
69	T1U	0	β	13.78744
70	A1G	0	β	162.66145
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	P	-0.50000

Atom	Symbol	Charge
1	P	0.50000

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	P1 Cor(1S)	1.000000000	-	-77.108814955
2	P1 Cor(2S)	0.999997793	-	-6.597736337
3	P1 Val(3S)	0.998893704	-	-0.578251132
4	P1 Ryd(4S)	0.000016617	-	0.265737046
5	P1 Ryd(7S)	0.000000000	-	103.228370094
6	P1 Ryd(5S)	0.000000023	-	6.239121241
7	P1 Ryd(6S)	-0.000000000	-	59.980036609
8	P1 Cor(2p)	0.999999791	-	-4.764865777
9	P1 Val(3p)	0.998943161	-	-0.262907683
10	P1 Ryd(4p)	0.001056847	-	0.121978249
11	P1 Ryd(6p)	0.000000115	-	3.463930122
12	P1 Ryd(7p)	0.000000086	-	10.554653158
13	P1 Ryd(5p)	0.000000000	-	1.452403032
14	P1 Cor(2p)	0.999998735	-	-4.748678640
15	P1 Val(3p)	0.999932437	-	-0.222137620
16	P1 Ryd(4p)	0.000067708	-	0.136199750
17	P1 Ryd(6p)	0.000001113	-	3.491727013
18	P1 Ryd(7p)	0.000000006	-	10.578721786
19	P1 Ryd(5p)	0.000000001	-	1.460130157
20	P1 Cor(2p)	0.999998744	-	-4.769210226
21	P1 Ryd(3p)	0.000000137	-	-0.188072898
22	P1 Ryd(4p)	0.000000212	-	0.127108794
23	P1 Val(6p)	0.000000900	-	3.465235070
24	P1 Ryd(7p)	0.000000006	-	10.553616682
25	P1 Ryd(5p)	0.000000000	-	1.451138091
26	P1 Ryd(3d)	0.000000000	-	0.338584453
27	P1 Ryd(4d)	0.000000000	-	1.816979634
28	P1 Ryd(3d)	0.000000000	-	0.313335699
29	P1 Ryd(4d)	0.000000000	-	1.784979563
30	P1 Ryd(3d)	0.000000000	-	0.343790982
31	P1 Ryd(4d)	0.000000000	-	1.810528625
32	P1 Ryd(3d)	0.001079740	-	0.338510649
33	P1 Ryd(4d)	0.000000775	-	1.817019519
34	P1 Ryd(3d)	0.000009302	-	0.331681599
35	P1 Ryd(4d)	0.000002047	-	1.794423857

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	CR(1)P1 s(100.00%)	1.000000000	α	-77.108814955
2	CR(2)P1 s(100.00%)	0.999997793	α	-6.597736337
3	CR(3)P1 s(0.00%)p1.00(100.00%)	0.999999791	α	-4.764865777
4	CR(4)P1 s(0.00%)p1.00(100.00%)	0.999998735	α	-4.748678640
5	CR(5)P1 s(0.00%)p1.00(100.00%)	0.999998744	α	-4.769210226
6	LP(1)P1 s(99.89%)p0.00(0.00%)d0.00(0.11%)	1.000000000	α	-0.579268266
7	LP(2)P1 s(0.00%)p1.00(100.00%)	1.000000000	α	-0.263315470
8	LP(3)P1 s(0.00%)p1.00(100.00%)	1.000000000	α	-0.222161909
9	LP*(4)P1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000001	α	0.265751063
10	RY*(1)P1 s(100.00%)	0.000000000	α	103.228370094
11	RY*(2)P1 s(100.00%)	0.000000023	α	6.239121249
12	RY*(3)P1 s(100.00%)	0.000000000	α	59.980036609
13	RY*(4)P1 s(0.00%)p1.00(100.00%)	0.000000008	α	0.122385867
14	RY*(5)P1 s(0.00%)p1.00(100.00%)	0.000000115	α	3.463930112
15	RY*(6)P1 s(0.00%)p1.00(100.00%)	0.000000086	α	10.554653300
16	RY*(7)P1 s(0.00%)p1.00(100.00%)	0.000000000	α	1.452403069
17	RY*(8)P1 s(0.00%)p1.00(100.00%)	0.000000165	α	0.136223924
18	RY*(9)P1 s(0.00%)p1.00(100.00%)	0.000001100	α	3.491726965
19	RY*(10)P1 s(0.00%)p1.00(100.00%)	0.000000000	α	10.578721918
20	RY*(11)P1 s(0.00%)p1.00(100.00%)	0.000000000	α	1.460130187
21	RY*(12)P1 s(0.00%)p1.00(100.00%)	0.000000137	α	-0.188072898
22	RY*(13)P1 s(0.00%)p1.00(100.00%)	0.000000212	α	0.127108794
23	RY*(14)P1 s(0.00%)p1.00(100.00%)	0.000000900	α	3.465235070
24	RY*(15)P1 s(0.00%)p1.00(100.00%)	0.000000006	α	10.553616682
25	RY*(16)P1 s(0.00%)p1.00(100.00%)	0.000000000	α	1.451138091
26	RY*(17)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.338584453
27	RY*(18)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.816979634
28	RY*(19)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.313335699
29	RY*(20)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.784979563
30	RY*(21)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.343790982
31	RY*(22)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.810528625
32	RY*(23)P1 s(0.11%)p0.00(0.00%)d99.99(99.89%)	0.000000008	α	0.339500980
33	RY*(24)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000724	α	1.817017050
34	RY*(25)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000201	α	0.331693746
35	RY*(26)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000001250	α	1.794426958
36	CR(1)P1 s(100.00%)	1.000000000	β	-77.104060269
37	CR(2)P1 s(100.00%)	0.999997731	β	-6.593349962
38	CR(3)P1 s(0.00%)p1.00(100.00%)	0.999999438	β	-4.749193324
39	CR(4)P1 s(0.00%)p1.00(100.00%)	0.999998923	β	-4.745942866
40	CR(5)P1 s(0.00%)p1.00(100.00%)	0.999998538	β	-4.766742017
41	LP(1)P1 s(99.89%)p0.00(0.00%)d0.00(0.11%)	1.000000000	β	-0.538539072
42	LP(2)P1 s(0.00%)p1.00(100.00%)	1.000000000	β	-0.210792315
43	LP(3)P1 s(0.00%)p1.00(100.00%)	0.000000001	β	0.273861896
44	LP*(4)P1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	103.235207468
45	RY*(1)P1 s(100.00%)	0.000000023	β	6.248048804
46	RY*(2)P1 s(100.00%)	-0.000000000	β	59.987808996
47	RY*(3)P1 s(100.00%)	0.000000400	β	-0.135835614
48	RY*(4)P1 s(0.00%)p1.00(100.00%)	0.000000010	β	0.144341353
49	RY*(5)P1 s(0.00%)p1.00(100.00%)	0.000000069	β	3.498537237
50	RY*(6)P1 s(0.00%)p1.00(100.00%)	0.000000083	β	10.583471750
51	RY*(7)P1 s(0.00%)p1.00(100.00%)	0.000000000	β	1.458591220
52	RY*(8)P1 s(0.00%)p1.00(100.00%)	0.000000222	β	0.138523165
53	RY*(9)P1 s(0.00%)p1.00(100.00%)	0.000000847	β	3.496652750
54	RY*(10)P1 s(0.00%)p1.00(100.00%)	0.000000009	β	10.583754317
55	RY*(11)P1 s(0.00%)p1.00(100.00%)	0.000000000	β	1.459267754
56	RY*(12)P1 s(0.00%)p1.00(100.00%)	0.000000079	β	-0.176280001
57	RY*(13)P1 s(0.00%)p1.00(100.00%)	0.000000181	β	0.129715989
58	RY*(14)P1 s(0.00%)p1.00(100.00%)	0.000001202	β	3.469847219
59	RY*(15)P1 s(0.00%)p1.00(100.00%)	0.000000000	β	10.558463791
60	RY*(16)P1 s(0.00%)p1.00(100.00%)	0.000000000	β	1.451116540
61	RY*(17)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	0.379487699
62	RY*(18)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.838716036
63	RY*(19)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	0.359988860
64	RY*(20)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.808527287
65	RY*(21)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	0.348282367
66	RY*(22)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.811490534
67	RY*(23)P1 s(0.11%)p0.00(0.00%)d99.99(99.89%)	0.000000155	β	0.383875661
68	RY*(24)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000219	β	1.840386632
69	RY*(25)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000027	β	0.348156703
70	RY*(26)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000001845	β	1.801377553

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	CR(1)P1	855	1.000000000	α	-77.108814955
2	CR(2)P1	856	0.999997793	α	-6.597736337
3	CR(3)P1	857	0.999999791	α	-4.764865777
4	CR(4)P1	858	0.999998735	α	-4.748678640
5	CR(5)P1	859	0.999998744	α	-4.769210226
6	LP(1)P1	860	1.000000000	α	-0.579268266
7	LP(2)P1	861	1.000000000	α	-0.263315470
8	LP(3)P1	862	1.000000000	α	-0.222161909
9	LP*(4)P1	863	0.000000001	α	0.265751063
10	RY*(1)P1	864	0.000000000	α	103.228370094
11	RY*(2)P1	865	0.000000023	α	6.239121249
12	RY*(3)P1	866	0.000000000	α	59.980036609
13	RY*(4)P1	867	0.000000008	α	0.122385867
14	RY*(5)P1	868	0.000000115	α	3.463930112
15	RY*(6)P1	869	0.000000086	α	10.554653300
16	RY*(7)P1	870	0.000000000	α	1.452403069
17	RY*(8)P1	871	0.000000165	α	0.136223924
18	RY*(9)P1	872	0.000001100	α	3.491726965
19	RY*(10)P1	873	0.000000000	α	10.578721918
20	RY*(11)P1	874	0.000000000	α	1.460130187
21	RY*(12)P1	875	0.000000137	α	-0.188072898
22	RY*(13)P1	876	0.000000212	α	0.127108794
23	RY*(14)P1	877	0.000000900	α	3.465235070
24	RY*(15)P1	878	0.000000006	α	10.553616682
25	RY*(16)P1	879	0.000000000	α	1.451138091
26	RY*(17)P1	880	0.000000000	α	0.338584453
27	RY*(18)P1	881	0.000000000	α	1.816979634
28	RY*(19)P1	882	0.000000000	α	0.313335699
29	RY*(20)P1	883	0.000000000	α	1.784979563
30	RY*(21)P1	884	0.000000000	α	0.343790982
31	RY*(22)P1	885	0.000000000	α	1.810528625
32	RY*(23)P1	886	0.000000008	α	0.339500980
33	RY*(24)P1	887	0.000000724	α	1.817017050
34	RY*(25)P1	888	0.000000201	α	0.331693746
35	RY*(26)P1	889	0.000001250	α	1.794426958
36	CR(1)P1	890	1.000000000	β	-77.104060269
37	CR(2)P1	891	0.999997731	β	-6.593349962
38	CR(3)P1	892	0.999999438	β	-4.749193324
39	CR(4)P1	893	0.999998923	β	-4.745942866
40	CR(5)P1	894	0.999998538	β	-4.766742017
41	LP(1)P1	895	1.000000000	β	-0.538539072
42	LP(2)P1	896	1.000000000	β	-0.210792315
43	LP(3)P1	897	0.000000001	β	0.273861896
44	LP*(4)P1	898	0.000000000	β	103.235207468
45	RY*(1)P1	899	0.000000023	β	6.248048804
46	RY*(2)P1	900	-0.000000000	β	59.987808996
47	RY*(3)P1	901	0.000000400	β	-0.135835614
48	RY*(4)P1	902	0.000000010	β	0.144341353
49	RY*(5)P1	903	0.000000069	β	3.498537237
50	RY*(6)P1	904	0.000000083	β	10.583471750
51	RY*(7)P1	905	0.000000000	β	1.458591220
52	RY*(8)P1	906	0.000000222	β	0.138523165
53	RY*(9)P1	907	0.000000847	β	3.496652750
54	RY*(10)P1	908	0.000000009	β	10.583754317
55	RY*(11)P1	909	0.000000000	β	1.459267754
56	RY*(12)P1	910	0.000000079	β	-0.176280001
57	RY*(13)P1	911	0.000000181	β	0.129715989
58	RY*(14)P1	912	0.000001202	β	3.469847219
59	RY*(15)P1	913	0.000000000	β	10.558463791
60	RY*(16)P1	914	0.000000000	β	1.451116540
61	RY*(17)P1	915	0.000000000	β	0.379487699
62	RY*(18)P1	916	0.000000000	β	1.838716036
63	RY*(19)P1	917	0.000000000	β	0.359988860
64	RY*(20)P1	918	0.000000000	β	1.808527287
65	RY*(21)P1	919	0.000000000	β	0.348282367
66	RY*(22)P1	920	0.000000000	β	1.811490534
67	RY*(23)P1	921	0.000000155	β	0.383875661
68	RY*(24)P1	922	0.000000219	β	1.840386632
69	RY*(25)P1	923	0.000000027	β	0.348156703
70	RY*(26)P1	924	0.000001845	β	1.801377553

O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE')