WebMO Job Summary

33278: V (quartet), Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry V(4)
Symmetry OH
Basis 6-311+G(2d,p)
UB3LYP Energy -943.891810825 Hartree
Dipole Moment 0.0000 Debye
Server class (33802)
CPU time 3.2 sec

Partial Charges

Atom Symbol Charge
1 V -0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 1 α -196.89215
2 A1G 1 α -22.27381
3 T1U 1 α -18.78147
4 T1U 1 α -18.78147
5 T1U 1 α -18.78147
6 A1G 1 α -2.71145
7 T1U 1 α -1.74402
8 T1U 1 α -1.74402
9 T1U 1 α -1.74402
10 T2G 1 α -0.29222
11 T2G 1 α -0.29222
12 T2G 1 α -0.29222
13 A1G 1 α -0.19626
14 EG 0 α -0.13115
15 EG 0 α -0.13115
16 T1U 0 α -0.04062
17 T1U 0 α -0.04062
18 T1U 0 α -0.04062
19 A1G 0 α 0.00194
20 A1G 0 α 0.1257
21 T1U 0 α 0.13718
22 T1U 0 α 0.13718
23 T1U 0 α 0.13718
24 T2G 0 α 0.14687
25 T2G 0 α 0.14687
26 T2G 0 α 0.14687
27 EG 0 α 0.15868
28 EG 0 α 0.15868
29 T2G 0 α 0.92543
30 T2G 0 α 0.92543
31 T2G 0 α 0.92543
32 EG 0 α 0.96129
33 EG 0 α 0.96129
34 A2U 0 α 1.04202
35 T2U 0 α 1.05502
36 T2U 0 α 1.05502
37 T2U 0 α 1.05502
38 T1U 0 α 1.06912
39 T1U 0 α 1.06912
40 T1U 0 α 1.06912
41 T1U 0 α 1.20757
42 T1U 0 α 1.20757
43 T1U 0 α 1.20757
44 A1G 0 α 1.95107
45 T2G 0 α 4.06607
46 T2G 0 α 4.06607
47 T2G 0 α 4.06607
48 EG 0 α 4.10918
49 EG 0 α 4.10918
50 A2U 0 α 4.16867
51 T2U 0 α 4.19022
52 T2U 0 α 4.19022
53 T2U 0 α 4.19022
54 T1U 0 α 4.2133
55 T1U 0 α 4.2133
56 T1U 0 α 4.2133
57 T1U 0 α 6.09776
58 T1U 0 α 6.09776
59 T1U 0 α 6.09776
60 A1G 0 α 19.49165
61 T1U 0 α 26.84917
62 T1U 0 α 26.84917
63 T1U 0 α 26.84917
64 A1G 0 α 118.08891
65 A1G 0 α 643.4045
66 A1G 1 β -196.89254
67 A1G 1 β -22.23491
68 T1U 1 β -18.74917
69 T1U 1 β -18.74917
70 T1U 1 β -18.74917
71 A1G 1 β -2.5953
72 T1U 1 β -1.62098
73 T1U 1 β -1.62098
74 T1U 1 β -1.62098
75 A1G 1 β -0.1775
76 EG 0 β -0.09022
77 EG 0 β -0.09022
78 T2G 0 β -0.06637
79 T2G 0 β -0.06637
80 T2G 0 β -0.06637
81 T1U 0 β -0.03347
82 T1U 0 β -0.03347
83 T1U 0 β -0.03347
84 A1G 0 β 0.00374
85 A1G 0 β 0.13603
86 T1U 0 β 0.14995
87 T1U 0 β 0.14995
88 T1U 0 β 0.14995
89 EG 0 β 0.16499
90 EG 0 β 0.16499
91 T2G 0 β 0.17067
92 T2G 0 β 0.17067
93 T2G 0 β 0.17067
94 EG 0 β 0.98255
95 EG 0 β 0.98255
96 T2G 0 β 0.99758
97 T2G 0 β 0.99758
98 T2G 0 β 0.99758
99 T1U 0 β 1.09417
100 T1U 0 β 1.09417
101 T1U 0 β 1.09417
102 T2U 0 β 1.09973
103 T2U 0 β 1.09973
104 T2U 0 β 1.09973
105 A2U 0 β 1.10669
106 T1U 0 β 1.25546
107 T1U 0 β 1.25546
108 T1U 0 β 1.25546
109 A1G 0 β 2.0173
110 EG 0 β 4.14651
111 EG 0 β 4.14651
112 T2G 0 β 4.17086
113 T2G 0 β 4.17086
114 T2G 0 β 4.17086
115 T1U 0 β 4.28122
116 T1U 0 β 4.28122
117 T1U 0 β 4.28122
118 T2U 0 β 4.29801
119 T2U 0 β 4.29801
120 T2U 0 β 4.29801
121 A2U 0 β 4.31888
122 T1U 0 β 6.17358
123 T1U 0 β 6.17358
124 T1U 0 β 6.17358
125 A1G 0 β 19.55059
126 T1U 0 β 26.89748
127 T1U 0 β 26.89748
128 T1U 0 β 26.89748
129 A1G 0 β 118.10781
130 A1G 0 β 643.40791
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 V -1.50000  

Natural Population Analysis

Atom Symbol Charge
1 V 1.50000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 V1 Cor(1S) 1.000000000 - -196.892105325
2 V1 Cor(2S) 0.999999848 - -20.292548723
3 V1 Cor(3S) 0.999999633 - -4.689314513
4 V1 Val(4S) 0.999156454 - -0.199423359
5 V1 Ryd(5S) 0.000843546 - 0.121248277
6 V1 Ryd(6S) 0.000000367 - 4.118228710
7 V1 Ryd(8S) 0.000000152 - 16.362817541
8 V1 Ryd(10S) -0.000000000 - 604.017426388
9 V1 Ryd(7S) 0.000000000 - 6.243220659
10 V1 Ryd(9S) 0.000000000 - 152.200553261
11 V1 Cor(2p) 0.999999700 - -18.745370133
12 V1 Cor(3p) 0.999921903 - -1.779803704
13 V1 Val(5p) 0.000011851 - 0.573709805
14 V1 Ryd(7p) 0.000000249 - 8.036750144
15 V1 Ryd(4p) 0.000000000 - 0.107366141
16 V1 Ryd(6p) -0.000000000 - 7.250648186
17 V1 Ryd(8p) -0.000000000 - 18.281937589
18 V1 Cor(2p) 0.999999700 - -18.745370133
19 V1 Cor(3p) 0.999921903 - -1.779803704
20 V1 Val(5p) 0.000011851 - 0.573709805
21 V1 Ryd(7p) 0.000000249 - 8.036750144
22 V1 Ryd(4p) -0.000000000 - 0.107366141
23 V1 Ryd(6p) -0.000000000 - 7.250648186
24 V1 Ryd(8p) -0.000000000 - 18.281937589
25 V1 Cor(2p) 0.999999700 - -18.745370133
26 V1 Cor(3p) 0.999921903 - -1.779803704
27 V1 Val(5p) 0.000011851 - 0.573709805
28 V1 Ryd(7p) 0.000000249 - 8.036750144
29 V1 Ryd(4p) -0.000000000 - 0.107366141
30 V1 Ryd(6p) -0.000000000 - 7.250648186
31 V1 Ryd(8p) -0.000000000 - 18.281937589
32 V1 Val(3d) 1.000000000 - -0.292223563
33 V1 Ryd(6d) -0.000000000 - 2.129338210
34 V1 Ryd(5d) 0.000000000 - 1.833196807
35 V1 Ryd(4d) 0.000000000 - 1.175838983
36 V1 Val(3d) 1.000000000 - -0.292223563
37 V1 Ryd(6d) -0.000000000 - 2.129338210
38 V1 Ryd(5d) 0.000000000 - 1.833196807
39 V1 Ryd(4d) 0.000000000 - 1.175838983
40 V1 Val(3d) 1.000000000 - -0.292223563
41 V1 Ryd(6d) -0.000000000 - 2.129338210
42 V1 Ryd(5d) 0.000000000 - 1.833196807
43 V1 Ryd(4d) 0.000000000 - 1.175838983
44 V1 Val(3d) 0.000000000 - -0.127450706
45 V1 Ryd(6d) 0.000000000 - 2.182028803
46 V1 Ryd(5d) 0.000000000 - 1.851298396
47 V1 Ryd(4d) 0.000000000 - 1.192119238
48 V1 Val(3d) 0.000000000 - -0.127450705
49 V1 Ryd(6d) 0.000000000 - 2.182028803
50 V1 Ryd(5d) 0.000000000 - 1.851298396
51 V1 Ryd(4d) 0.000000000 - 1.192119238
52 V1 Ryd(4f) 0.000066165 - 2.636085836
53 V1 Ryd(5f) 0.000000133 - 2.646659933
54 V1 Ryd(4f) 0.000024812 - 2.620853844
55 V1 Ryd(5f) 0.000000050 - 2.638452413
56 V1 Ryd(4f) 0.000024812 - 2.620853843
57 V1 Ryd(5f) 0.000000050 - 2.638452413
58 V1 Ryd(4f) 0.000000000 - 2.611714648
59 V1 Ryd(5f) -0.000000000 - 2.633527902
60 V1 Ryd(4f) 0.000000000 - 2.588190308
61 V1 Ryd(5f) 0.000000000 - 2.622503509
62 V1 Ryd(4f) 0.000041353 - 2.626946640
63 V1 Ryd(5f) 0.000000083 - 2.641735421
64 V1 Ryd(4f) 0.000041353 - 2.626946640
65 V1 Ryd(5f) 0.000000083 - 2.641735421

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)V1 s(100.00%) 1.000000000 α -196.892105325
2 CR(2)V1 s(100.00%) 0.999999848 α -20.292548723
3 CR(3)V1 s(100.00%) 0.999999633 α -4.689314513
4 CR(4)V1 s(0.00%)p1.00(100.00%) 0.999999700 α -18.745370133
5 CR(5)V1 s(0.00%)p1.00(100.00%) 0.999921903 α -1.779803704
6 CR(6)V1 s(0.00%)p1.00(100.00%) 0.999999700 α -18.745370133
7 CR(7)V1 s(0.00%)p1.00(100.00%) 0.999921903 α -1.779803704
8 CR(8)V1 s(0.00%)p1.00(100.00%) 0.999999700 α -18.745370133
9 CR(9)V1 s(0.00%)p1.00(100.00%) 0.999921903 α -1.779803704
10 LP(1)V1 s(100.00%) 1.000000000 α -0.199694318
11 LP(2)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.292223563
12 LP(3)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.292223563
13 LP(4)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.292223563
14 LP*(5)V1 s(0.00%)p1.00(15.15%)d0.00(0.00%) 0.000078098 α 2.225575580
15 LP*(6)V1 s(0.00%)p1.00(15.15%)d0.00(0.00%) 0.000078098 α 2.225575581
16 LP*(7)V1 s(0.00%)p1.00(15.15%)d0.00(0.00%) 0.000078098 α 2.225575581
17 LP*(8)V1 s(100.00%) -0.000000000 α 604.017426388
18 LP*(9)V1 s(100.00%) 0.000000000 α 6.243220659
19 RY*(1)V1 s(100.00%) 0.000000000 α 152.200553261
20 RY*(2)V1 s(0.00%)p1.00(67.70%)d0.00(0.00%) 0.000000014 α 1.232180998
21 RY*(3)V1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000249 α 8.035439231
22 RY*(4)V1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.107366141
23 RY*(5)V1 s(0.00%)p1.00(100.00%) -0.000000000 α 7.250648186
24 RY*(6)V1 s(0.00%)p1.00(100.00%) -0.000000000 α 18.281937589
25 RY*(7)V1 s(0.00%)p1.00(67.70%)d0.00(0.00%) 0.000000014 α 1.232180998
26 RY*(8)V1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000249 α 8.035439230
27 RY*(9)V1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.107366141
28 RY*(10)V1 s(0.00%)p1.00(100.00%) -0.000000000 α 7.250648186
29 RY*(11)V1 s(0.00%)p1.00(100.00%) -0.000000000 α 18.281937589
30 RY*(12)V1 s(0.00%)p1.00(84.83%)d0.00(0.00%) 0.000000018 α 0.883102818
31 RY*(13)V1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000249 α 8.035439203
32 RY*(14)V1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.107366141
33 RY*(15)V1 s(0.00%)p1.00(100.00%) -0.000000000 α 7.250648186
34 RY*(16)V1 s(0.00%)p1.00(100.00%) -0.000000000 α 18.281937589
35 RY*(17)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 2.129338210
36 RY*(18)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.833196807
37 RY*(19)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.175838983
38 RY*(20)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 2.129338210
39 RY*(21)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.833196807
40 RY*(22)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.175838983
41 RY*(23)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 2.129338210
42 RY*(24)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.833196807
43 RY*(25)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.175838983
44 RY*(26)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α -0.127450706
45 RY*(27)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.182028803
46 RY*(28)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.851298396
47 RY*(29)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.192119238
48 RY*(30)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α -0.127450705
49 RY*(31)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.182028803
50 RY*(32)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.851298396
51 RY*(33)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.192119238
52 RY*(34)V1 s(100.00%) 0.000000000 α 0.121519236
53 RY*(35)V1 s(0.00%)p1.00(0.02%)d0.00(0.00%) 0.000000033 α 2.749088117
54 RY*(36)V1 s(0.00%)p1.00(17.13%)d0.00(0.00%) 0.000000004 α 2.262640433
55 RY*(37)V1 s(0.00%)p0.00(0.01%)d0.00(0.00%) 0.000000013 α 2.676893596
56 RY*(38)V1 s(0.00%)p1.00(17.13%)d0.00(0.00%) 0.000000004 α 2.262640433
57 RY*(39)V1 s(0.00%)p0.00(0.01%)d0.00(0.00%) 0.000000013 α 2.676893596
58 RY*(40)V1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.611714648
59 RY*(41)V1 s(0.00%)p0.00(0.00%)d0.00(0.00%) -0.000000000 α 2.633527902
60 RY*(42)V1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.588190308
61 RY*(43)V1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.622503509
62 RY*(44)V1 s(100.00%) 0.000000367 α 4.118228710
63 RY*(45)V1 s(0.00%)p1.00(0.01%)d0.00(0.00%) 0.000000021 α 2.705718429
64 RY*(46)V1 s(100.00%) 0.000000152 α 16.362817541
65 RY*(47)V1 s(0.00%)p1.00(0.01%)d0.00(0.00%) 0.000000021 α 2.705718429
66 CR(1)V1 s(100.00%) 1.000000000 β -196.892490470
67 CR(2)V1 s(100.00%) 0.999999848 β -20.261008076
68 CR(3)V1 s(100.00%) 0.999999633 β -4.566344401
69 CR(4)V1 s(0.00%)p1.00(100.00%) 0.999999727 β -18.715330578
70 CR(5)V1 s(0.00%)p1.00(100.00%) 0.999972234 β -1.654712031
71 CR(6)V1 s(0.00%)p1.00(100.00%) 0.999999727 β -18.715330578
72 CR(7)V1 s(0.00%)p1.00(100.00%) 0.999972234 β -1.654712031
73 CR(8)V1 s(0.00%)p1.00(100.00%) 0.999999727 β -18.715330578
74 CR(9)V1 s(0.00%)p1.00(100.00%) 0.999972234 β -1.654712031
75 LP(1)V1 s(100.00%) 1.000000000 β -0.180389948
76 LP(2)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000027766 β 2.114877540
77 LP(3)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000027766 β 2.114877539
78 LP(4)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000027766 β 2.114877538
79 LP*(5)V1 s(0.00%)p1.00(15.15%)d0.00(0.00%) 0.000000000 β 604.026023280
80 LP*(6)V1 s(0.00%)p1.00(15.15%)d0.00(0.00%) -0.000000000 β 6.247658106
81 LP*(7)V1 s(0.00%)p1.00(15.15%)d0.00(0.00%) 0.000000000 β 152.215019700
82 LP*(8)V1 s(100.00%) -0.000000000 β 0.139292863
83 LP*(9)V1 s(100.00%) 0.000000249 β 8.102631226
84 RY*(1)V1 s(100.00%) 0.000000000 β 0.107719274
85 RY*(2)V1 s(0.00%)p1.00(67.70%)d0.00(0.00%) -0.000000000 β 7.274797740
86 RY*(3)V1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 β 18.331081728
87 RY*(4)V1 s(0.00%)p1.00(100.00%) 0.000000367 β 4.172729186
88 RY*(5)V1 s(0.00%)p1.00(100.00%) 0.000000249 β 8.102631225
89 RY*(6)V1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.107719274
90 RY*(7)V1 s(0.00%)p1.00(67.70%)d0.00(0.00%) -0.000000000 β 7.274797740
91 RY*(8)V1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 β 18.331081728
92 RY*(9)V1 s(0.00%)p1.00(100.00%) 0.000000023 β 1.522567044
93 RY*(10)V1 s(0.00%)p1.00(100.00%) 0.000000249 β 8.102631832
94 RY*(11)V1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.107719274
95 RY*(12)V1 s(0.00%)p1.00(84.83%)d0.00(0.00%) -0.000000000 β 7.274797740
96 RY*(13)V1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 β 18.331081728
97 RY*(14)V1 s(0.00%)p1.00(100.00%) 0.000000000 β -0.054398718
98 RY*(15)V1 s(0.00%)p1.00(100.00%) 0.000000000 β 2.234623784
99 RY*(16)V1 s(0.00%)p1.00(100.00%) 0.000000000 β 1.880938347
100 RY*(17)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.211579274
101 RY*(18)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β -0.054398718
102 RY*(19)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 2.234623784
103 RY*(20)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.880938347
104 RY*(21)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.211579274
105 RY*(22)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β -0.054398719
106 RY*(23)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 2.234623784
107 RY*(24)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.880938346
108 RY*(25)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.211579274
109 RY*(26)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β -0.082091001
110 RY*(27)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 2.214032326
111 RY*(28)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.868792527
112 RY*(29)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.203095790
113 RY*(30)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β -0.082091001
114 RY*(31)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 2.214032326
115 RY*(32)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.868792527
116 RY*(33)V1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.203095790
117 RY*(34)V1 s(100.00%) 0.000000152 β 16.422645206
118 RY*(35)V1 s(0.00%)p1.00(0.02%)d0.00(0.00%) 0.000000001 β 2.364598567
119 RY*(36)V1 s(0.00%)p1.00(17.13%)d0.00(0.00%) 0.000000005 β 2.415826187
120 RY*(37)V1 s(0.00%)p0.00(0.01%)d0.00(0.00%) 0.000000000 β 2.651095419
121 RY*(38)V1 s(0.00%)p1.00(17.13%)d0.00(0.00%) 0.000000005 β 2.415826186
122 RY*(39)V1 s(0.00%)p0.00(0.01%)d0.00(0.00%) 0.000000000 β 2.651095419
123 RY*(40)V1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 2.715320879
124 RY*(41)V1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 2.682413834
125 RY*(42)V1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 2.733519499
126 RY*(43)V1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 2.692054381
127 RY*(44)V1 s(100.00%) 0.000000019 β 1.788599686
128 RY*(45)V1 s(0.00%)p1.00(0.01%)d0.00(0.00%) 0.000000000 β 2.429379638
129 RY*(46)V1 s(100.00%) 0.000000019 β 1.788599686
130 RY*(47)V1 s(0.00%)p1.00(0.01%)d0.00(0.00%) 0.000000000 β 2.429379638

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)V1 1634 1.000000000 α -196.892105325
2 CR(2)V1 1635 0.999999848 α -20.292548723
3 CR(3)V1 1636 0.999999633 α -4.689314513
4 CR(4)V1 1637 0.999999700 α -18.745370133
5 CR(5)V1 1638 0.999921903 α -1.779803704
6 CR(6)V1 1639 0.999999700 α -18.745370133
7 CR(7)V1 1640 0.999921903 α -1.779803704
8 CR(8)V1 1641 0.999999700 α -18.745370133
9 CR(9)V1 1642 0.999921903 α -1.779803704
10 LP(1)V1 1643 1.000000000 α -0.199694318
11 LP(2)V1 1644 1.000000000 α -0.292223563
12 LP(3)V1 1645 1.000000000 α -0.292223563
13 LP(4)V1 1646 1.000000000 α -0.292223563
14 LP*(5)V1 1647 0.000078098 α 2.225575580
15 LP*(6)V1 1648 0.000078098 α 2.225575581
16 LP*(7)V1 1649 0.000078098 α 2.225575581
17 LP*(8)V1 1650 -0.000000000 α 604.017426388
18 LP*(9)V1 1651 0.000000000 α 6.243220659
19 RY*(1)V1 1652 0.000000000 α 152.200553261
20 RY*(2)V1 1653 0.000000014 α 1.232180998
21 RY*(3)V1 1654 0.000000249 α 8.035439231
22 RY*(4)V1 1655 0.000000000 α 0.107366141
23 RY*(5)V1 1656 -0.000000000 α 7.250648186
24 RY*(6)V1 1657 -0.000000000 α 18.281937589
25 RY*(7)V1 1658 0.000000014 α 1.232180998
26 RY*(8)V1 1659 0.000000249 α 8.035439230
27 RY*(9)V1 1660 -0.000000000 α 0.107366141
28 RY*(10)V1 1661 -0.000000000 α 7.250648186
29 RY*(11)V1 1662 -0.000000000 α 18.281937589
30 RY*(12)V1 1663 0.000000018 α 0.883102818
31 RY*(13)V1 1664 0.000000249 α 8.035439203
32 RY*(14)V1 1665 -0.000000000 α 0.107366141
33 RY*(15)V1 1666 -0.000000000 α 7.250648186
34 RY*(16)V1 1667 -0.000000000 α 18.281937589
35 RY*(17)V1 1668 -0.000000000 α 2.129338210
36 RY*(18)V1 1669 0.000000000 α 1.833196807
37 RY*(19)V1 1670 0.000000000 α 1.175838983
38 RY*(20)V1 1671 -0.000000000 α 2.129338210
39 RY*(21)V1 1672 0.000000000 α 1.833196807
40 RY*(22)V1 1673 0.000000000 α 1.175838983
41 RY*(23)V1 1674 -0.000000000 α 2.129338210
42 RY*(24)V1 1675 0.000000000 α 1.833196807
43 RY*(25)V1 1676 0.000000000 α 1.175838983
44 RY*(26)V1 1677 0.000000000 α -0.127450706
45 RY*(27)V1 1678 0.000000000 α 2.182028803
46 RY*(28)V1 1679 0.000000000 α 1.851298396
47 RY*(29)V1 1680 0.000000000 α 1.192119238
48 RY*(30)V1 1681 0.000000000 α -0.127450705
49 RY*(31)V1 1682 0.000000000 α 2.182028803
50 RY*(32)V1 1683 0.000000000 α 1.851298396
51 RY*(33)V1 1684 0.000000000 α 1.192119238
52 RY*(34)V1 1685 0.000000000 α 0.121519236
53 RY*(35)V1 1686 0.000000033 α 2.749088117
54 RY*(36)V1 1687 0.000000004 α 2.262640433
55 RY*(37)V1 1688 0.000000013 α 2.676893596
56 RY*(38)V1 1689 0.000000004 α 2.262640433
57 RY*(39)V1 1690 0.000000013 α 2.676893596
58 RY*(40)V1 1691 0.000000000 α 2.611714648
59 RY*(41)V1 1692 -0.000000000 α 2.633527902
60 RY*(42)V1 1693 0.000000000 α 2.588190308
61 RY*(43)V1 1694 0.000000000 α 2.622503509
62 RY*(44)V1 1695 0.000000367 α 4.118228710
63 RY*(45)V1 1696 0.000000021 α 2.705718429
64 RY*(46)V1 1697 0.000000152 α 16.362817541
65 RY*(47)V1 1698 0.000000021 α 2.705718429
66 CR(1)V1 1699 1.000000000 β -196.892490470
67 CR(2)V1 1700 0.999999848 β -20.261008076
68 CR(3)V1 1701 0.999999633 β -4.566344401
69 CR(4)V1 1702 0.999999727 β -18.715330578
70 CR(5)V1 1703 0.999972234 β -1.654712031
71 CR(6)V1 1704 0.999999727 β -18.715330578
72 CR(7)V1 1705 0.999972234 β -1.654712031
73 CR(8)V1 1706 0.999999727 β -18.715330578
74 CR(9)V1 1707 0.999972234 β -1.654712031
75 LP(1)V1 1708 1.000000000 β -0.180389948
76 LP(2)V1 1709 0.000027766 β 2.114877540
77 LP(3)V1 1710 0.000027766 β 2.114877539
78 LP(4)V1 1711 0.000027766 β 2.114877538
79 LP*(5)V1 1712 0.000000000 β 604.026023280
80 LP*(6)V1 1713 -0.000000000 β 6.247658106
81 LP*(7)V1 1714 0.000000000 β 152.215019700
82 LP*(8)V1 1715 -0.000000000 β 0.139292863
83 LP*(9)V1 1716 0.000000249 β 8.102631226
84 RY*(1)V1 1717 0.000000000 β 0.107719274
85 RY*(2)V1 1718 -0.000000000 β 7.274797740
86 RY*(3)V1 1719 -0.000000000 β 18.331081728
87 RY*(4)V1 1720 0.000000367 β 4.172729186
88 RY*(5)V1 1721 0.000000249 β 8.102631225
89 RY*(6)V1 1722 0.000000000 β 0.107719274
90 RY*(7)V1 1723 -0.000000000 β 7.274797740
91 RY*(8)V1 1724 -0.000000000 β 18.331081728
92 RY*(9)V1 1725 0.000000023 β 1.522567044
93 RY*(10)V1 1726 0.000000249 β 8.102631832
94 RY*(11)V1 1727 0.000000000 β 0.107719274
95 RY*(12)V1 1728 -0.000000000 β 7.274797740
96 RY*(13)V1 1729 -0.000000000 β 18.331081728
97 RY*(14)V1 1730 0.000000000 β -0.054398718
98 RY*(15)V1 1731 0.000000000 β 2.234623784
99 RY*(16)V1 1732 0.000000000 β 1.880938347
100 RY*(17)V1 1733 0.000000000 β 1.211579274
101 RY*(18)V1 1734 0.000000000 β -0.054398718
102 RY*(19)V1 1735 0.000000000 β 2.234623784
103 RY*(20)V1 1736 0.000000000 β 1.880938347
104 RY*(21)V1 1737 0.000000000 β 1.211579274
105 RY*(22)V1 1738 0.000000000 β -0.054398719
106 RY*(23)V1 1739 0.000000000 β 2.234623784
107 RY*(24)V1 1740 0.000000000 β 1.880938346
108 RY*(25)V1 1741 0.000000000 β 1.211579274
109 RY*(26)V1 1742 0.000000000 β -0.082091001
110 RY*(27)V1 1743 0.000000000 β 2.214032326
111 RY*(28)V1 1744 0.000000000 β 1.868792527
112 RY*(29)V1 1745 0.000000000 β 1.203095790
113 RY*(30)V1 1746 0.000000000 β -0.082091001
114 RY*(31)V1 1747 0.000000000 β 2.214032326
115 RY*(32)V1 1748 0.000000000 β 1.868792527
116 RY*(33)V1 1749 0.000000000 β 1.203095790
117 RY*(34)V1 1750 0.000000152 β 16.422645206
118 RY*(35)V1 1751 0.000000001 β 2.364598567
119 RY*(36)V1 1752 0.000000005 β 2.415826187
120 RY*(37)V1 1753 0.000000000 β 2.651095419
121 RY*(38)V1 1754 0.000000005 β 2.415826186
122 RY*(39)V1 1755 0.000000000 β 2.651095419
123 RY*(40)V1 1756 0.000000000 β 2.715320879
124 RY*(41)V1 1757 0.000000000 β 2.682413834
125 RY*(42)V1 1758 0.000000000 β 2.733519499
126 RY*(43)V1 1759 0.000000000 β 2.692054381
127 RY*(44)V1 1760 0.000000019 β 1.788599686
128 RY*(45)V1 1761 0.000000000 β 2.429379638
129 RY*(46)V1 1762 0.000000019 β 1.788599686
130 RY*(47)V1 1763 0.000000000 β 2.429379638

Quote

HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE.