WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	Ti
Symmetry	OH
Basis	6-311+G(2d,p)
RB3LYP Energy	-849.290555451 Hartree
Dipole Moment	0.0000 Debye
Server	class (33799)
CPU time	2.5 sec

Atom	Symbol	Charge
1	Ti	-0.000000

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1G	2	α	-178.87842
2	A1G	2	α	-19.88772
3	T1U	2	α	-16.62895
4	T1U	2	α	-16.59784
5	T1U	2	α	-16.59784
6	-	2	α	-2.38313
7	-	2	α	-1.52466
8	-	2	α	-1.47833
9	-	2	α	-1.47833
10	-	2	α	-0.18431
11	-	2	α	-0.1777
12	-	0	α	-0.1151
13	-	0	α	-0.10047
14	-	0	α	-0.10047
15	-	0	α	-0.0655
16	-	0	α	-0.04049
17	-	0	α	-0.03426
18	-	0	α	-0.03426
19	-	0	α	0.0025
20	-	0	α	0.12238
21	-	0	α	0.12756
22	-	0	α	0.13501
23	-	0	α	0.13501
24	-	0	α	0.13505
25	-	0	α	0.13602
26	-	0	α	0.13902
27	-	0	α	0.13902
28	-	0	α	0.14826
29	-	0	α	0.8242
30	T2G	0	α	0.83238
31	T2G	0	α	0.83297
32	T2G	0	α	0.83297
33	-	0	α	0.85793
34	-	0	α	0.93739
35	-	0	α	0.93889
36	-	0	α	0.93889
37	A2U	0	α	0.93923
38	-	0	α	0.95374
39	-	0	α	0.95374
40	-	0	α	0.95428
41	-	0	α	1.09435
42	-	0	α	1.11904
43	-	0	α	1.11904
44	-	0	α	1.77969
45	-	0	α	3.50524
46	T2G	0	α	3.51758
47	T2G	0	α	3.51758
48	T2G	0	α	3.53511
49	-	0	α	3.55441
50	-	0	α	3.73317
51	-	0	α	3.73937
52	-	0	α	3.73937
53	A2U	0	α	3.75092
54	-	0	α	3.7595
55	-	0	α	3.78059
56	-	0	α	3.78059
57	-	0	α	5.44964
58	-	0	α	5.49627
59	-	0	α	5.49627
60	A1G	0	α	17.63064
61	T1U	0	α	24.00658
62	T1U	0	α	24.05146
63	T1U	0	α	24.05146
64	A1G	0	α	108.48746
65	A1G	0	α	595.79279
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	Ti	-0.00000

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	Ti1 Cor(1S)	2.000000000	-	-178.876012954
2	Ti1 Cor(2S)	1.999998716	-	-19.802920316
3	Ti1 Cor(3S)	1.999862952	-	-2.464478882
4	Ti1 Val(4S)	1.856123096	-	-0.178340867
5	Ti1 Ryd(7S)	-0.000000000	-	92.276360592
6	Ti1 Ryd(10S)	-0.000000000	-	376.059486210
7	Ti1 Ryd(6S)	-0.000000000	-	8.295117366
8	Ti1 Ryd(5S)	0.000000000	-	2.218439685
9	Ti1 Ryd(8S)	0.000000000	-	102.944541640
10	Ti1 Ryd(9S)	0.000000000	-	142.021787090
11	Ti1 Cor(2p)	1.999999899	-	-16.586575939
12	Ti1 Cor(3p)	1.999897135	-	-1.489398728
13	Ti1 Val(5p)	0.000006851	-	0.643722984
14	Ti1 Ryd(7p)	0.000000056	-	12.510766525
15	Ti1 Ryd(4p)	0.000000000	-	0.049611900
16	Ti1 Ryd(8p)	0.000000000	-	15.792233825
17	Ti1 Ryd(6p)	-0.000000000	-	1.770902286
18	Ti1 Cor(2p)	1.999999746	-	-16.617462145
19	Ti1 Cor(3p)	1.999840409	-	-1.535825505
20	Ti1 Val(5p)	0.000027405	-	0.615556903
21	Ti1 Ryd(7p)	0.000000225	-	12.468146034
22	Ti1 Ryd(4p)	0.000000000	-	0.048211350
23	Ti1 Ryd(8p)	0.000000000	-	15.745878054
24	Ti1 Ryd(6p)	-0.000000000	-	1.759390496
25	Ti1 Cor(2p)	1.999999899	-	-16.586575939
26	Ti1 Cor(3p)	1.999897135	-	-1.489398728
27	Ti1 Val(5p)	0.000006851	-	0.643722984
28	Ti1 Ryd(7p)	0.000000056	-	12.510766525
29	Ti1 Ryd(4p)	-0.000000000	-	0.049611900
30	Ti1 Ryd(8p)	-0.000000000	-	15.792233825
31	Ti1 Ryd(6p)	0.000000000	-	1.770902286
32	Ti1 Val(3d)	0.000000000	-	-0.099914735
33	Ti1 Ryd(4d)	0.000000000	-	0.432121768
34	Ti1 Ryd(5d)	0.000000000	-	0.825677870
35	Ti1 Ryd(6d)	0.000000000	-	3.231217239
36	Ti1 Val(3d)	1.999968099	-	-0.184302678
37	Ti1 Ryd(4d)	0.000031798	-	0.427440184
38	Ti1 Ryd(5d)	0.000000104	-	0.826749916
39	Ti1 Ryd(6d)	0.000000000	-	3.248331814
40	Ti1 Val(3d)	0.000000000	-	-0.099914735
41	Ti1 Ryd(4d)	0.000000000	-	0.432121768
42	Ti1 Ryd(5d)	0.000000000	-	0.825677870
43	Ti1 Ryd(6d)	0.000000000	-	3.231217239
44	Ti1 Val(3d)	0.107573762	-	-0.105584102
45	Ti1 Ryd(4d)	0.000431425	-	0.431407987
46	Ti1 Ryd(5d)	0.000005295	-	0.825746158
47	Ti1 Ryd(6d)	0.000000945	-	3.230862973
48	Ti1 Val(3d)	0.035857921	-	-0.077281055
49	Ti1 Ryd(4d)	0.000143808	-	0.447826989
50	Ti1 Ryd(5d)	0.000001765	-	0.831804007
51	Ti1 Ryd(6d)	0.000000315	-	3.255199661
52	Ti1 Ryd(5f)	0.000081988	-	2.649709002
53	Ti1 Ryd(4f)	0.000001173	-	2.069683932
54	Ti1 Ryd(5f)	0.000011697	-	2.655470897
55	Ti1 Ryd(4f)	0.000006433	-	2.070609742
56	Ti1 Ryd(5f)	0.000049447	-	2.635347079
57	Ti1 Ryd(4f)	0.000000133	-	2.062281266
58	Ti1 Ryd(5f)	0.000007251	-	2.634494485
59	Ti1 Ryd(4f)	0.000005647	-	2.058786200
60	Ti1 Ryd(5f)	0.000000000	-	2.632669067
61	Ti1 Ryd(4f)	0.000000000	-	2.057479815
62	Ti1 Ryd(5f)	0.000077542	-	2.628732590
63	Ti1 Ryd(4f)	0.000000386	-	2.057860390
64	Ti1 Ryd(5f)	0.000082412	-	2.628782934
65	Ti1 Ryd(4f)	0.000000222	-	2.058074389

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	CR(1)Ti1 s(100.00%)	2.000000000	α	-178.876012954
2	CR(2)Ti1 s(100.00%)	1.999998716	α	-19.802920316
3	CR(3)Ti1 s(100.00%)	1.999862952	α	-2.464478882
4	CR(4)Ti1 s(0.00%)p1.00(100.00%)	1.999999899	α	-16.586575939
5	CR(5)Ti1 s(0.00%)p1.00(100.00%)	1.999897135	α	-1.489398728
6	CR(6)Ti1 s(0.00%)p1.00(100.00%)	1.999999746	α	-16.617462145
7	CR(7)Ti1 s(0.00%)p1.00(100.00%)	1.999840409	α	-1.535825505
8	CR(8)Ti1 s(0.00%)p1.00(100.00%)	1.999999899	α	-16.586575939
9	CR(9)Ti1 s(0.00%)p1.00(100.00%)	1.999897135	α	-1.489398728
10	LP(1)Ti1 s(92.81%)p0.00(0.00%)d0.08(7.19%)	2.000000000	α	-0.183341540
11	LP(2)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	2.000000000	α	-0.184312005
12	LP*(3)Ti1 s(0.00%)p1.00(17.17%)d0.00(0.00%)	0.000159591	α	2.386347512
13	LP*(4)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000137048	α	0.532872821
14	LP*(5)Ti1 s(0.00%)p1.00(6.66%)d0.00(0.00%)	0.000102865	α	2.377219263
15	LP*(6)Ti1 s(0.00%)p1.00(6.66%)d0.00(0.00%)	0.000102865	α	2.377219263
16	LP*(7)Ti1 s(100.00%)	0.000000000	α	102.944541640
17	LP*(8)Ti1 s(100.00%)	0.000000000	α	142.021787090
18	LP*(9)Ti1 s(0.00%)p1.00(91.88%)d0.00(0.00%)	0.000000000	α	0.804809808
19	RY*(1)Ti1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000056	α	12.510696429
20	RY*(2)Ti1 s(0.00%)p1.00(100.00%)	0.000000000	α	0.049611900
21	RY*(3)Ti1 s(0.00%)p1.00(100.00%)	0.000000000	α	15.792233825
22	RY*(4)Ti1 s(0.00%)p1.00(100.00%)	0.000000000	α	1.770902286
23	RY*(5)Ti1 s(0.00%)p1.00(64.34%)d0.00(0.00%)	0.000000001	α	1.335554536
24	RY*(6)Ti1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000225	α	12.467977931
25	RY*(7)Ti1 s(0.00%)p1.00(100.00%)	0.000000000	α	0.048211350
26	RY*(8)Ti1 s(0.00%)p1.00(100.00%)	0.000000000	α	15.745878054
27	RY*(9)Ti1 s(0.00%)p1.00(100.00%)	-0.000000000	α	1.759390496
28	RY*(10)Ti1 s(0.00%)p1.00(92.29%)d0.00(0.00%)	0.000000000	α	0.800054271
29	RY*(11)Ti1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000056	α	12.510696426
30	RY*(12)Ti1 s(0.00%)p1.00(100.00%)	0.000000000	α	0.049611900
31	RY*(13)Ti1 s(0.00%)p1.00(100.00%)	0.000000000	α	15.792233825
32	RY*(14)Ti1 s(0.00%)p1.00(100.00%)	0.000000000	α	1.770902286
33	RY*(15)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	-0.099914735
34	RY*(16)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.432121768
35	RY*(17)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.825677870
36	RY*(18)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	3.231217239
37	RY*(19)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	0.427449910
38	RY*(20)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	0.826749537
39	RY*(21)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	3.248331793
40	RY*(22)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	-0.099914735
41	RY*(23)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.432121768
42	RY*(24)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.825677870
43	RY*(25)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	3.231217239
44	RY*(26)Ti1 s(5.49%)p0.00(0.00%)d17.20(94.51%)	0.000000000	α	-0.102114331
45	RY*(27)Ti1 s(100.00%)	-0.000000000	α	92.276360592
46	RY*(28)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000022	α	0.716438097
47	RY*(29)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000941	α	3.229198949
48	RY*(30)Ti1 s(1.70%)p0.00(0.00%)d57.96(98.30%)	0.000000000	α	-0.074977434
49	RY*(31)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.483329085
50	RY*(32)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000007	α	0.805590237
51	RY*(33)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000314	α	3.254645868
52	RY*(34)Ti1 s(100.00%)	-0.000000000	α	376.059486210
53	RY*(35)Ti1 s(0.00%)p1.00(0.10%)d0.00(0.00%)	0.000000030	α	2.372326974
54	RY*(36)Ti1 s(0.00%)p1.00(0.99%)d0.00(0.00%)	0.000000016	α	2.626482961
55	RY*(37)Ti1 s(0.00%)p1.00(0.45%)d0.00(0.00%)	0.000000014	α	2.332613745
56	RY*(38)Ti1 s(0.00%)p1.00(18.41%)d0.00(0.00%)	0.000000000	α	2.315263393
57	RY*(39)Ti1 s(0.00%)p1.00(0.06%)d0.00(0.00%)	0.000000010	α	1.974697719
58	RY*(40)Ti1 s(0.00%)p1.00(0.57%)d0.00(0.00%)	0.000000015	α	2.608367499
59	RY*(41)Ti1 s(0.00%)p1.00(0.39%)d0.00(0.00%)	0.000000000	α	1.898498695
60	RY*(42)Ti1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	2.632669067
61	RY*(43)Ti1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	2.057479815
62	RY*(44)Ti1 s(100.00%)	-0.000000000	α	8.295117366
63	RY*(45)Ti1 s(0.00%)p1.00(0.02%)d0.00(0.00%)	0.000000015	α	1.915340922
64	RY*(46)Ti1 s(100.00%)	0.000000000	α	2.218439685
65	RY*(47)Ti1 s(0.00%)p1.00(0.02%)d0.00(0.00%)	0.000000017	α	1.988347516

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	CR(1)Ti1	1374	2.000000000	α	-178.876012954
2	CR(2)Ti1	1375	1.999998716	α	-19.802920316
3	CR(3)Ti1	1376	1.999862952	α	-2.464478882
4	CR(4)Ti1	1377	1.999999899	α	-16.586575939
5	CR(5)Ti1	1378	1.999897135	α	-1.489398728
6	CR(6)Ti1	1379	1.999999746	α	-16.617462145
7	CR(7)Ti1	1380	1.999840409	α	-1.535825505
8	CR(8)Ti1	1381	1.999999899	α	-16.586575939
9	CR(9)Ti1	1382	1.999897135	α	-1.489398728
10	LP(1)Ti1	1383	2.000000000	α	-0.183341540
11	LP(2)Ti1	1384	2.000000000	α	-0.184312005
12	LP*(3)Ti1	1385	0.000159591	α	2.386347512
13	LP*(4)Ti1	1386	0.000137048	α	0.532872821
14	LP*(5)Ti1	1387	0.000102865	α	2.377219263
15	LP*(6)Ti1	1388	0.000102865	α	2.377219263
16	LP*(7)Ti1	1389	0.000000000	α	102.944541640
17	LP*(8)Ti1	1390	0.000000000	α	142.021787090
18	LP*(9)Ti1	1391	0.000000000	α	0.804809808
19	RY*(1)Ti1	1392	0.000000056	α	12.510696429
20	RY*(2)Ti1	1393	0.000000000	α	0.049611900
21	RY*(3)Ti1	1394	0.000000000	α	15.792233825
22	RY*(4)Ti1	1395	0.000000000	α	1.770902286
23	RY*(5)Ti1	1396	0.000000001	α	1.335554536
24	RY*(6)Ti1	1397	0.000000225	α	12.467977931
25	RY*(7)Ti1	1398	0.000000000	α	0.048211350
26	RY*(8)Ti1	1399	0.000000000	α	15.745878054
27	RY*(9)Ti1	1400	-0.000000000	α	1.759390496
28	RY*(10)Ti1	1401	0.000000000	α	0.800054271
29	RY*(11)Ti1	1402	0.000000056	α	12.510696426
30	RY*(12)Ti1	1403	0.000000000	α	0.049611900
31	RY*(13)Ti1	1404	0.000000000	α	15.792233825
32	RY*(14)Ti1	1405	0.000000000	α	1.770902286
33	RY*(15)Ti1	1406	0.000000000	α	-0.099914735
34	RY*(16)Ti1	1407	0.000000000	α	0.432121768
35	RY*(17)Ti1	1408	0.000000000	α	0.825677870
36	RY*(18)Ti1	1409	0.000000000	α	3.231217239
37	RY*(19)Ti1	1410	-0.000000000	α	0.427449910
38	RY*(20)Ti1	1411	-0.000000000	α	0.826749537
39	RY*(21)Ti1	1412	-0.000000000	α	3.248331793
40	RY*(22)Ti1	1413	0.000000000	α	-0.099914735
41	RY*(23)Ti1	1414	0.000000000	α	0.432121768
42	RY*(24)Ti1	1415	0.000000000	α	0.825677870
43	RY*(25)Ti1	1416	0.000000000	α	3.231217239
44	RY*(26)Ti1	1417	0.000000000	α	-0.102114331
45	RY*(27)Ti1	1418	-0.000000000	α	92.276360592
46	RY*(28)Ti1	1419	0.000000022	α	0.716438097
47	RY*(29)Ti1	1420	0.000000941	α	3.229198949
48	RY*(30)Ti1	1421	0.000000000	α	-0.074977434
49	RY*(31)Ti1	1422	0.000000000	α	0.483329085
50	RY*(32)Ti1	1423	0.000000007	α	0.805590237
51	RY*(33)Ti1	1424	0.000000314	α	3.254645868
52	RY*(34)Ti1	1425	-0.000000000	α	376.059486210
53	RY*(35)Ti1	1426	0.000000030	α	2.372326974
54	RY*(36)Ti1	1427	0.000000016	α	2.626482961
55	RY*(37)Ti1	1428	0.000000014	α	2.332613745
56	RY*(38)Ti1	1429	0.000000000	α	2.315263393
57	RY*(39)Ti1	1430	0.000000010	α	1.974697719
58	RY*(40)Ti1	1431	0.000000015	α	2.608367499
59	RY*(41)Ti1	1432	0.000000000	α	1.898498695
60	RY*(42)Ti1	1433	0.000000000	α	2.632669067
61	RY*(43)Ti1	1434	0.000000000	α	2.057479815
62	RY*(44)Ti1	1435	-0.000000000	α	8.295117366
63	RY*(45)Ti1	1436	0.000000015	α	1.915340922
64	RY*(46)Ti1	1437	0.000000000	α	2.218439685
65	RY*(47)Ti1	1438	0.000000017	α	1.988347516

I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER