WebMO Job Summary

Quantity	Value
Route	#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	H2O
Symmetry	C2V
Basis	CC-pVTZ
RM062X Energy	-76.4252613342 Hartree
Dipole Moment	1.9578 Debye
Server	batch (98410)
CPU time	16.2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	825.8686559	27.54801309578
b	433.8099228	14.47034143868
c	284.4138369	9.48702441674

Atom	Symbol	Charge
1	O	-0.505703
2	H	0.252851
3	H	0.252851

Display Range		- / 58
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-19.61267 Hartree
2	A1	2	-1.12736 Hartree
3	B2	2	-0.60173 Hartree
4	A1	2	-0.46619 Hartree
5	B1	2	-0.39339 Hartree
6	A1	0	0.06312 Hartree
7	B2	0	0.12767 Hartree
8	B2	0	0.41890 Hartree
9	A1	0	0.46443 Hartree
10	A1	0	0.54717 Hartree
11	B1	0	0.64427 Hartree
12	B2	0	0.66653 Hartree
13	A1	0	0.67316 Hartree
14	A2	0	0.72453 Hartree
15	B1	0	0.82262 Hartree
16	A1	0	0.97175 Hartree
17	B2	0	1.05288 Hartree
18	B2	0	1.34542 Hartree
19	A1	0	1.37093 Hartree
20	B1	0	1.81390 Hartree
21	A2	0	1.84223 Hartree
22	B2	0	1.85675 Hartree
23	A1	0	1.93830 Hartree
24	A1	0	2.00963 Hartree
25	A1	0	2.29664 Hartree
26	B2	0	2.65254 Hartree
27	B1	0	3.07302 Hartree
28	A1	0	3.20536 Hartree
29	A2	0	3.27654 Hartree
30	B2	0	3.35841 Hartree
31	B1	0	3.44383 Hartree
32	B2	0	3.55104 Hartree
33	A1	0	3.58147 Hartree
34	A2	0	3.64534 Hartree
35	B1	0	3.70073 Hartree
36	B2	0	3.75389 Hartree
37	A1	0	3.84588 Hartree
38	A2	0	4.01131 Hartree
39	A1	0	4.05534 Hartree
40	B2	0	4.24910 Hartree
41	B1	0	4.32975 Hartree
42	B2	0	4.50793 Hartree
43	A1	0	4.75058 Hartree
44	A1	0	4.85250 Hartree
45	B2	0	5.11355 Hartree
46	B1	0	5.61541 Hartree
47	A1	0	6.10613 Hartree
48	B1	0	6.41133 Hartree
49	A2	0	6.42056 Hartree
50	A1	0	6.49596 Hartree
51	B1	0	6.53188 Hartree
52	B2	0	6.58930 Hartree
53	A1	0	6.65568 Hartree
54	A2	0	6.75799 Hartree
55	A1	0	6.94618 Hartree
56	B2	0	7.28111 Hartree
57	B2	0	7.67130 Hartree
58	A1	0	12.20383 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	O	-0.91326
2	H	0.45663
3	H	0.45663

Display Range		- / 58
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1S)	1.999864066	-19.394765927 Hartree
2	O1 Val(2S)	1.742657602	-1.042693996 Hartree
3	O1 Ryd(3S)	0.000501719	1.423563500 Hartree
4	O1 Ryd(4S)	0.000000000	8.699075304 Hartree
5	O1 Val(2p)	1.991398049	-0.387034334 Hartree
6	O1 Ryd(3p)	0.001130363	0.688076439 Hartree
7	O1 Ryd(4p)	0.000000281	3.874367816 Hartree
8	O1 Val(2p)	1.453208799	-0.303146628 Hartree
9	O1 Ryd(3p)	0.002669122	0.698008029 Hartree
10	O1 Ryd(4p)	0.000002602	4.585301079 Hartree
11	O1 Val(2p)	1.712671001	-0.348260017 Hartree
12	O1 Ryd(3p)	0.000254345	0.704624724 Hartree
13	O1 Ryd(4p)	0.000104945	4.382820455 Hartree
14	O1 Ryd(3d)	0.000000000	2.267281674 Hartree
15	O1 Ryd(4d)	0.000000000	6.313955109 Hartree
16	O1 Ryd(3d)	0.002721675	2.110384220 Hartree
17	O1 Ryd(4d)	0.000033701	6.294149293 Hartree
18	O1 Ryd(3d)	0.001607538	3.250755409 Hartree
19	O1 Ryd(4d)	0.000211707	6.875270566 Hartree
20	O1 Ryd(3d)	0.000954244	2.716777611 Hartree
21	O1 Ryd(4d)	0.000012199	6.512464259 Hartree
22	O1 Ryd(3d)	0.002817188	2.387243491 Hartree
23	O1 Ryd(4d)	0.000027459	6.400004137 Hartree
24	O1 Ryd(4f)	0.000016252	5.752385838 Hartree
25	O1 Ryd(4f)	0.000028027	5.413284732 Hartree
26	O1 Ryd(4f)	0.000029998	6.206541763 Hartree
27	O1 Ryd(4f)	0.000074636	6.087047927 Hartree
28	O1 Ryd(4f)	0.000000000	5.872540588 Hartree
29	O1 Ryd(4f)	0.000211009	5.684035957 Hartree
30	O1 Ryd(4f)	0.000051705	5.691986037 Hartree
31	H2 Val(1S)	0.536761409	0.146613553 Hartree
32	H2 Ryd(2S)	0.001551679	0.775858802 Hartree
33	H2 Ryd(3S)	0.000059988	1.679232466 Hartree
34	H2 Ryd(2p)	0.002213072	1.518627593 Hartree
35	H2 Ryd(3p)	0.000000497	3.458498090 Hartree
36	H2 Ryd(2p)	0.000298346	2.847972763 Hartree
37	H2 Ryd(3p)	0.000468958	3.836616151 Hartree
38	H2 Ryd(2p)	0.001474482	2.352258321 Hartree
39	H2 Ryd(3p)	0.000384303	3.696850283 Hartree
40	H2 Ryd(3d)	0.000021318	3.732794926 Hartree
41	H2 Ryd(3d)	0.000003561	3.560465759 Hartree
42	H2 Ryd(3d)	0.000009127	4.104545013 Hartree
43	H2 Ryd(3d)	0.000098597	3.835644426 Hartree
44	H2 Ryd(3d)	0.000024549	3.793108553 Hartree
45	H3 Val(1S)	0.536761409	0.146613553 Hartree
46	H3 Ryd(2S)	0.001551679	0.775858802 Hartree
47	H3 Ryd(3S)	0.000059988	1.679232466 Hartree
48	H3 Ryd(2p)	0.002213072	1.518627593 Hartree
49	H3 Ryd(3p)	0.000000497	3.458498090 Hartree
50	H3 Ryd(2p)	0.000298346	2.847972763 Hartree
51	H3 Ryd(3p)	0.000468958	3.836616151 Hartree
52	H3 Ryd(2p)	0.001474482	2.352258321 Hartree
53	H3 Ryd(3p)	0.000384303	3.696850283 Hartree
54	H3 Ryd(3d)	0.000021318	3.732794926 Hartree
55	H3 Ryd(3d)	0.000003561	3.560465759 Hartree
56	H3 Ryd(3d)	0.000009127	4.104545013 Hartree
57	H3 Ryd(3d)	0.000098597	3.835644426 Hartree
58	H3 Ryd(3d)	0.000024549	3.793108553 Hartree

Display Range		- / 58
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)O1(H2) 1s(23.70%)p3.21(76.16%)d0.01(0.14%)	1.461238879	-0.467246235 Hartree
2	BD(1)H2(O1)	0.537699178	0.152044172 Hartree
3	BD(1)O1(H3) 1s(23.70%)p3.21(76.16%)d0.01(0.14%)	1.461238879	-0.467246235 Hartree
4	BD(1)H3(O1)	0.537699178	0.152044172 Hartree
5	CR(1)O1 s(100.00%)	1.999864052	-19.394821125 Hartree
6	LP(1)O1 s(0.00%)p1.00(99.85%)d0.00(0.14%)	1.995523106	-0.388758373 Hartree
7	LP(2)O1 s(52.57%)p0.90(47.35%)d0.00(0.08%)	1.995379868	-0.747830151 Hartree
8	RY*(1)O1 s(99.97%)p0.00(0.03%)d0.00(0.00%)	0.000000000	1.422317865 Hartree
9	RY*(2)O1 s(100.00%)	0.000000000	8.699075304 Hartree
10	RY*(3)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.688730527 Hartree
11	RY*(4)O1 s(0.00%)p1.00(100.00%)	0.000000000	3.874359159 Hartree
12	RY*(5)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.692693931 Hartree
13	RY*(6)O1 s(0.00%)p1.00(100.00%)	0.000000000	4.585226144 Hartree
14	RY*(7)O1 s(0.01%)p1.00(99.99%)d0.00(0.00%)	0.000000000	0.704839482 Hartree
15	RY*(8)O1 s(0.01%)p1.00(99.99%)d0.00(0.00%)	0.000005338	4.383347813 Hartree
16	RY*(9)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.267281674 Hartree
17	RY*(10)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.313955109 Hartree
18	RY*(11)O1 s(0.00%)p1.00(0.14%)d99.99(99.86%)	0.000000000	2.111498441 Hartree
19	RY*(12)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.293908493 Hartree
20	RY*(13)O1 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000000000	3.246605256 Hartree
21	RY*(14)O1 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000000000	6.874766703 Hartree
22	RY*(15)O1 s(0.05%)p0.23(0.01%)d99.99(99.94%)	0.000009702	2.714808354 Hartree
23	RY*(16)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000163	6.512452395 Hartree
24	RY*(17)O1 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000000000	2.388142825 Hartree
25	RY*(18)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.399728111 Hartree
26	RY*(19)O1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000049	5.752411764 Hartree
27	RY*(20)O1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	5.413303120 Hartree
28	RY*(21)O1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	6.206631547 Hartree
29	RY*(22)O1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000191	6.087003874 Hartree
30	RY*(23)O1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	5.872540588 Hartree
31	RY*(24)O1 s(0.00%)p1.00(0.01%)d0.00(0.00%)	0.000000000	5.684222758 Hartree
32	RY*(25)O1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	5.692095938 Hartree
33	RY*(1)H2 s(43.06%)p1.29(55.59%)d0.03(1.35%)	0.002310163	1.269195861 Hartree
34	RY*(2)H2 s(0.00%)p1.00(98.89%)d0.01(1.11%)	0.002238447	1.635513160 Hartree
35	RY*(3)H2 s(53.07%)p0.80(42.70%)d0.08(4.23%)	0.001067222	1.440785371 Hartree
36	RY*(4)H2 s(92.44%)p0.04(3.49%)d0.04(4.07%)	0.000054876	1.967355496 Hartree
37	RY*(5)H2 s(1.20%)p82.64(98.78%)d0.02(0.02%)	0.000000000	3.378287824 Hartree
38	RY*(6)H2 s(2.92%)p33.21(97.05%)d0.01(0.03%)	0.000000000	3.671791171 Hartree
39	RY*(7)H2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	3.430297510 Hartree
40	RY*(8)H2 s(1.86%)p52.63(98.12%)d0.01(0.01%)	0.000000000	3.659674663 Hartree
41	RY*(9)H2 s(0.00%)p1.00(0.95%)d99.99(99.05%)	0.000000000	3.612553191 Hartree
42	RY*(10)H2 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000000000	3.592022506 Hartree
43	RY*(11)H2 s(1.09%)p0.16(0.18%)d90.34(98.73%)	0.000000000	4.010746793 Hartree
44	RY*(12)H2 s(2.38%)p1.53(3.64%)d39.55(93.98%)	0.000000000	3.729593378 Hartree
45	RY*(13)H2 s(2.15%)p0.14(0.30%)d45.35(97.55%)	0.000000000	3.789225605 Hartree
46	RY*(1)H3 s(43.06%)p1.29(55.59%)d0.03(1.35%)	0.002310163	1.269195861 Hartree
47	RY*(2)H3 s(0.00%)p1.00(98.89%)d0.01(1.11%)	0.002238447	1.635513160 Hartree
48	RY*(3)H3 s(53.07%)p0.80(42.70%)d0.08(4.23%)	0.001067222	1.440785371 Hartree
49	RY*(4)H3 s(92.44%)p0.04(3.49%)d0.04(4.07%)	0.000054876	1.967355496 Hartree
50	RY*(5)H3 s(1.20%)p82.64(98.78%)d0.02(0.02%)	0.000000000	3.378287824 Hartree
51	RY*(6)H3 s(2.92%)p33.21(97.05%)d0.01(0.03%)	0.000000000	3.671791171 Hartree
52	RY*(7)H3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	3.430297510 Hartree
53	RY*(8)H3 s(1.86%)p52.63(98.12%)d0.01(0.01%)	0.000000000	3.659674663 Hartree
54	RY*(9)H3 s(0.00%)p1.00(0.95%)d99.99(99.05%)	0.000000000	3.612553191 Hartree
55	RY*(10)H3 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000000000	3.592022506 Hartree
56	RY*(11)H3 s(1.09%)p0.16(0.18%)d90.34(98.73%)	0.000000000	4.010746793 Hartree
57	RY*(12)H3 s(2.38%)p1.53(3.64%)d39.55(93.98%)	0.000000000	3.729593378 Hartree
58	RY*(13)H3 s(2.15%)p0.14(0.30%)d45.35(97.55%)	0.000000000	3.789225605 Hartree

Display Range		- / 58
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)O1-H2	1, 2	1.998930457	-0.828344658 Hartree
2	BD(1)O1-H3	3, 4	1.998930457	-0.828344658 Hartree
3	CR(1)O1	5	1.999864052	-19.394821125 Hartree
4	LP(1)O1	6	1.995523106	-0.388758373 Hartree
5	LP(2)O1	7	1.995379868	-0.747830151 Hartree
6	RY*(1)O1	8	0.000000000	1.422317865 Hartree
7	RY*(2)O1	9	0.000000000	8.699075304 Hartree
8	RY*(3)O1	10	0.000000000	0.688730527 Hartree
9	RY*(4)O1	11	0.000000000	3.874359159 Hartree
10	RY*(5)O1	12	0.000000000	0.692693931 Hartree
11	RY*(6)O1	13	0.000000000	4.585226144 Hartree
12	RY*(7)O1	14	0.000000000	0.704839482 Hartree
13	RY*(8)O1	15	0.000005338	4.383347813 Hartree
14	RY*(9)O1	16	0.000000000	2.267281674 Hartree
15	RY*(10)O1	17	0.000000000	6.313955109 Hartree
16	RY*(11)O1	18	0.000000000	2.111498441 Hartree
17	RY*(12)O1	19	0.000000000	6.293908493 Hartree
18	RY*(13)O1	20	0.000000000	3.246605256 Hartree
19	RY*(14)O1	21	0.000000000	6.874766703 Hartree
20	RY*(15)O1	22	0.000009702	2.714808354 Hartree
21	RY*(16)O1	23	0.000000163	6.512452395 Hartree
22	RY*(17)O1	24	0.000000000	2.388142825 Hartree
23	RY*(18)O1	25	0.000000000	6.399728111 Hartree
24	RY*(19)O1	26	0.000000049	5.752411764 Hartree
25	RY*(20)O1	27	0.000000000	5.413303120 Hartree
26	RY*(21)O1	28	0.000000000	6.206631547 Hartree
27	RY*(22)O1	29	0.000000191	6.087003874 Hartree
28	RY*(23)O1	30	0.000000000	5.872540588 Hartree
29	RY*(24)O1	31	0.000000000	5.684222758 Hartree
30	RY*(25)O1	32	0.000000000	5.692095938 Hartree
31	RY*(1)H2	33	0.002310163	1.269195861 Hartree
32	RY*(2)H2	34	0.002238447	1.635513160 Hartree
33	RY*(3)H2	35	0.001067222	1.440785371 Hartree
34	RY*(4)H2	36	0.000054876	1.967355496 Hartree
35	RY*(5)H2	37	0.000000000	3.378287824 Hartree
36	RY*(6)H2	38	0.000000000	3.671791171 Hartree
37	RY*(7)H2	39	0.000000000	3.430297510 Hartree
38	RY*(8)H2	40	0.000000000	3.659674663 Hartree
39	RY*(9)H2	41	0.000000000	3.612553191 Hartree
40	RY*(10)H2	42	0.000000000	3.592022506 Hartree
41	RY*(11)H2	43	0.000000000	4.010746793 Hartree
42	RY*(12)H2	44	0.000000000	3.729593378 Hartree
43	RY*(13)H2	45	0.000000000	3.789225605 Hartree
44	RY*(1)H3	46	0.002310163	1.269195861 Hartree
45	RY*(2)H3	47	0.002238447	1.635513160 Hartree
46	RY*(3)H3	48	0.001067222	1.440785371 Hartree
47	RY*(4)H3	49	0.000054876	1.967355496 Hartree
48	RY*(5)H3	50	0.000000000	3.378287824 Hartree
49	RY*(6)H3	51	0.000000000	3.671791171 Hartree
50	RY*(7)H3	52	0.000000000	3.430297510 Hartree
51	RY*(8)H3	53	0.000000000	3.659674663 Hartree
52	RY*(9)H3	54	0.000000000	3.612553191 Hartree
53	RY*(10)H3	55	0.000000000	3.592022506 Hartree
54	RY*(11)H3	56	0.000000000	4.010746793 Hartree
55	RY*(12)H3	57	0.000000000	3.729593378 Hartree
56	RY*(13)H3	58	0.000000000	3.789225605 Hartree
57	BD*(1)O1-H2		0.000007599	0.513142595 Hartree
58	BD*(1)O1-H3		0.000007599	0.513142595 Hartree

MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980