WebMO Job Summary

395152: BF4(-1) tetrafluoroborate, 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)
Method B3LYP
Stoichiometry BF4(1-)
Symmetry TD
Basis 6-311+G(2d,p)
RB3LYP Energy -424.693655587 Hartree
Dipole Moment 0.0000 Debye
Server class (396725)
CPU time 81.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.0165790 0.16733506351
b 5.0165790 0.16733506351
c 5.0165790 0.16733506351

Partial Charges

Atom Symbol Charge
1 B 1.848371  
2 F -0.712093  
3 F -0.712093  
4 F -0.712093  
5 F -0.712093  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 T2 2 - -24.43818
2 T2 2 - -24.43818
3 T2 2 - -24.43818
4 A1 2 - -24.43817
5 A1 2 - -6.65407
6 A1 2 - -1.00275
7 T2 2 - -0.94892
8 T2 2 - -0.94892
9 T2 2 - -0.94892
10 A1 2 - -0.36232
11 T2 2 - -0.30474
12 T2 2 - -0.30474
13 T2 2 - -0.30474
14 E 2 - -0.21954
15 E 2 - -0.21954
16 T2 2 - -0.19938
17 T2 2 - -0.19938
18 T2 2 - -0.19938
19 T1 2 - -0.1653
20 T1 2 - -0.1653
21 T1 2 - -0.1653
22 A1 0 - 0.16385
23 T2 0 - 0.17998
24 T2 0 - 0.17998
25 T2 0 - 0.17998
26 T2 0 - 0.36793
27 T2 0 - 0.36793
28 T2 0 - 0.36793
29 E 0 - 0.40671
30 E 0 - 0.40671
31 A1 0 - 0.41035
32 A1 0 - 0.43206
33 T2 0 - 0.43567
34 T2 0 - 0.43567
35 T2 0 - 0.43567
36 T1 0 - 0.4889
37 T1 0 - 0.4889
38 T1 0 - 0.4889
39 T2 0 - 0.51256
40 T2 0 - 0.51256
41 T2 0 - 0.51256
42 T2 0 - 0.58788
43 T2 0 - 0.58788
44 T2 0 - 0.58788
45 A1 0 - 0.60885
46 T2 0 - 0.69193
47 T2 0 - 0.69193
48 T2 0 - 0.69193
49 E 0 - 0.90308
50 E 0 - 0.90308
51 A1 0 - 0.94051
52 T2 0 - 1.05305
53 T2 0 - 1.05305
54 T2 0 - 1.05305
55 T2 0 - 1.45124
56 T2 0 - 1.45124
57 T2 0 - 1.45124
58 E 0 - 1.56469
59 E 0 - 1.56469
60 A1 0 - 1.58805
61 T1 0 - 1.60195
62 T1 0 - 1.60195
63 T1 0 - 1.60195
64 T2 0 - 1.635
65 T2 0 - 1.635
66 T2 0 - 1.635
67 T2 0 - 1.95887
68 T2 0 - 1.95887
69 T2 0 - 1.95887
70 E 0 - 2.05837
71 E 0 - 2.05837
72 T2 0 - 2.07616
73 T2 0 - 2.07616
74 T2 0 - 2.07616
75 A1 0 - 2.13205
76 T1 0 - 2.20136
77 T1 0 - 2.20136
78 T1 0 - 2.20136
79 T1 0 - 2.30783
80 T1 0 - 2.30783
81 T1 0 - 2.30783
82 E 0 - 2.41198
83 E 0 - 2.41198
84 T2 0 - 2.47473
85 T2 0 - 2.47473
86 T2 0 - 2.47473
87 T2 0 - 2.6528
88 T2 0 - 2.6528
89 T2 0 - 2.6528
90 T2 0 - 3.04547
91 T2 0 - 3.04547
92 T2 0 - 3.04547
93 A1 0 - 3.23747
94 E 0 - 3.30604
95 E 0 - 3.30604
96 T2 0 - 3.90772
97 T2 0 - 3.90772
98 T2 0 - 3.90772
99 T2 0 - 6.49499
100 T2 0 - 6.49499
101 T2 0 - 6.49499
102 A1 0 - 6.53095
103 E 0 - 6.56104
104 E 0 - 6.56104
105 T1 0 - 6.59264
106 T1 0 - 6.59264
107 T1 0 - 6.59264
108 T2 0 - 6.83046
109 T2 0 - 6.83046
110 T2 0 - 6.83046
111 T1 0 - 9.25773
112 T1 0 - 9.25773
113 T1 0 - 9.25773
114 E 0 - 9.28574
115 E 0 - 9.28574
116 T1 0 - 9.3335
117 T1 0 - 9.3335
118 T1 0 - 9.3335
119 T2 0 - 9.4391
120 T2 0 - 9.4391
121 T2 0 - 9.4391
122 T2 0 - 9.57638
123 T2 0 - 9.57638
124 T2 0 - 9.57638
125 A1 0 - 9.77021
126 E 0 - 9.84832
127 E 0 - 9.84832
128 T2 0 - 10.01267
129 T2 0 - 10.01267
130 T2 0 - 10.01267
131 A1 0 - 15.2132
132 A1 0 - 67.05465
133 T2 0 - 67.08001
134 T2 0 - 67.08001
135 T2 0 - 67.08001
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 B 1.33943  
2 F -0.58486  
3 F -0.58486  
4 F -0.58486  
5 F -0.58486  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 B1 Cor(1S) 1.999952822 - -6.602909410
2 B1 Val(2S) 0.387651138 - 0.423134404
3 B1 Ryd(3S) 0.002097243 - 1.268158502
4 B1 Ryd(4S) 0.000003560 - 4.982066055
5 B1 Ryd(5S) 0.000000019 - 8.906142699
6 B1 Val(2p) 0.408910700 - 0.339842885
7 B1 Ryd(5p) 0.009780210 - 1.492993269
8 B1 Ryd(3p) 0.000447824 - 0.395264909
9 B1 Ryd(4p) 0.000002640 - 1.129197100
10 B1 Val(2p) 0.408910700 - 0.339842885
11 B1 Ryd(5p) 0.009780210 - 1.492993269
12 B1 Ryd(3p) 0.000447824 - 0.395264909
13 B1 Ryd(4p) 0.000002640 - 1.129197100
14 B1 Val(2p) 0.408910700 - 0.339842885
15 B1 Ryd(5p) 0.009780210 - 1.492993269
16 B1 Ryd(3p) 0.000447824 - 0.395264909
17 B1 Ryd(4p) 0.000002640 - 1.129197100
18 B1 Ryd(4d) 0.002949564 - 2.927427798
19 B1 Ryd(3d) 0.000112434 - 1.261410264
20 B1 Ryd(4d) 0.002949564 - 2.927427798
21 B1 Ryd(3d) 0.000112434 - 1.261410264
22 B1 Ryd(4d) 0.002949564 - 2.927427798
23 B1 Ryd(3d) 0.000112434 - 1.261410264
24 B1 Ryd(4d) 0.002126339 - 2.469924822
25 B1 Ryd(3d) 0.000000013 - 1.524040572
26 B1 Ryd(4d) 0.002126339 - 2.469924822
27 B1 Ryd(3d) 0.000000013 - 1.524040572
28 F2 Cor(1S) 1.999923834 - -24.138159447
29 F2 Val(2S) 1.874034460 - -1.104590163
30 F2 Ryd(4S) 0.000380462 - 2.240053212
31 F2 Ryd(3S) 0.000164033 - 1.289742656
32 F2 Ryd(5S) 0.000000014 - 66.850125937
33 F2 Val(2p) 1.901498141 - -0.193437921
34 F2 Ryd(3p) 0.000187734 - 0.812763354
35 F2 Ryd(4p) 0.000070901 - 2.151894488
36 F2 Ryd(5p) 0.000015104 - 5.850874393
37 F2 Val(2p) 1.901498141 - -0.193437921
38 F2 Ryd(3p) 0.000187734 - 0.812763354
39 F2 Ryd(4p) 0.000070901 - 2.151894488
40 F2 Ryd(5p) 0.000015104 - 5.850874393
41 F2 Val(2p) 1.901498141 - -0.193437921
42 F2 Ryd(3p) 0.000187734 - 0.812763354
43 F2 Ryd(4p) 0.000070901 - 2.151894488
44 F2 Ryd(5p) 0.000015104 - 5.850874393
45 F2 Ryd(3d) 0.001128715 - 2.603696126
46 F2 Ryd(4d) 0.000003508 - 9.439908400
47 F2 Ryd(3d) 0.001128715 - 2.603696126
48 F2 Ryd(4d) 0.000003508 - 9.439908400
49 F2 Ryd(3d) 0.001128715 - 2.603696126
50 F2 Ryd(4d) 0.000003508 - 9.439908400
51 F2 Ryd(3d) 0.000819783 - 2.420649943
52 F2 Ryd(4d) 0.000001712 - 9.368570678
53 F2 Ryd(3d) 0.000819783 - 2.420649943
54 F2 Ryd(4d) 0.000001712 - 9.368570678
55 F3 Cor(1S) 1.999923834 - -24.138159447
56 F3 Val(2S) 1.874034460 - -1.104590163
57 F3 Ryd(4S) 0.000380462 - 2.240053212
58 F3 Ryd(3S) 0.000164033 - 1.289742656
59 F3 Ryd(5S) 0.000000014 - 66.850125937
60 F3 Val(2p) 1.901498141 - -0.193437921
61 F3 Ryd(3p) 0.000187734 - 0.812763354
62 F3 Ryd(4p) 0.000070901 - 2.151894488
63 F3 Ryd(5p) 0.000015104 - 5.850874393
64 F3 Val(2p) 1.901498141 - -0.193437921
65 F3 Ryd(3p) 0.000187734 - 0.812763354
66 F3 Ryd(4p) 0.000070901 - 2.151894488
67 F3 Ryd(5p) 0.000015104 - 5.850874393
68 F3 Val(2p) 1.901498141 - -0.193437921
69 F3 Ryd(3p) 0.000187734 - 0.812763354
70 F3 Ryd(4p) 0.000070901 - 2.151894488
71 F3 Ryd(5p) 0.000015104 - 5.850874393
72 F3 Ryd(3d) 0.001128715 - 2.603696126
73 F3 Ryd(4d) 0.000003508 - 9.439908400
74 F3 Ryd(3d) 0.001128715 - 2.603696126
75 F3 Ryd(4d) 0.000003508 - 9.439908400
76 F3 Ryd(3d) 0.001128715 - 2.603696126
77 F3 Ryd(4d) 0.000003508 - 9.439908400
78 F3 Ryd(3d) 0.000819783 - 2.420649943
79 F3 Ryd(4d) 0.000001712 - 9.368570678
80 F3 Ryd(3d) 0.000819783 - 2.420649943
81 F3 Ryd(4d) 0.000001712 - 9.368570678
82 F4 Cor(1S) 1.999923834 - -24.138159447
83 F4 Val(2S) 1.874034460 - -1.104590163
84 F4 Ryd(4S) 0.000380462 - 2.240053214
85 F4 Ryd(3S) 0.000164033 - 1.289742655
86 F4 Ryd(5S) 0.000000014 - 66.850125936
87 F4 Val(2p) 1.901498141 - -0.193437921
88 F4 Ryd(3p) 0.000187734 - 0.812763354
89 F4 Ryd(4p) 0.000070901 - 2.151894488
90 F4 Ryd(5p) 0.000015104 - 5.850874393
91 F4 Val(2p) 1.901498141 - -0.193437921
92 F4 Ryd(3p) 0.000187734 - 0.812763354
93 F4 Ryd(4p) 0.000070901 - 2.151894488
94 F4 Ryd(5p) 0.000015104 - 5.850874393
95 F4 Val(2p) 1.901498141 - -0.193437921
96 F4 Ryd(3p) 0.000187734 - 0.812763354
97 F4 Ryd(4p) 0.000070901 - 2.151894488
98 F4 Ryd(5p) 0.000015104 - 5.850874393
99 F4 Ryd(3d) 0.001128715 - 2.603696126
100 F4 Ryd(4d) 0.000003508 - 9.439908400
101 F4 Ryd(3d) 0.001128715 - 2.603696126
102 F4 Ryd(4d) 0.000003508 - 9.439908400
103 F4 Ryd(3d) 0.001128715 - 2.603696126
104 F4 Ryd(4d) 0.000003508 - 9.439908400
105 F4 Ryd(3d) 0.000819783 - 2.420649943
106 F4 Ryd(4d) 0.000001712 - 9.368570678
107 F4 Ryd(3d) 0.000819783 - 2.420649943
108 F4 Ryd(4d) 0.000001712 - 9.368570678
109 F5 Cor(1S) 1.999923834 - -24.138159447
110 F5 Val(2S) 1.874034460 - -1.104590163
111 F5 Ryd(4S) 0.000380462 - 2.240053212
112 F5 Ryd(3S) 0.000164033 - 1.289742656
113 F5 Ryd(5S) 0.000000014 - 66.850125937
114 F5 Val(2p) 1.901498141 - -0.193437921
115 F5 Ryd(3p) 0.000187734 - 0.812763354
116 F5 Ryd(4p) 0.000070901 - 2.151894488
117 F5 Ryd(5p) 0.000015104 - 5.850874393
118 F5 Val(2p) 1.901498141 - -0.193437921
119 F5 Ryd(3p) 0.000187734 - 0.812763354
120 F5 Ryd(4p) 0.000070901 - 2.151894488
121 F5 Ryd(5p) 0.000015104 - 5.850874393
122 F5 Val(2p) 1.901498141 - -0.193437921
123 F5 Ryd(3p) 0.000187734 - 0.812763354
124 F5 Ryd(4p) 0.000070901 - 2.151894488
125 F5 Ryd(5p) 0.000015104 - 5.850874393
126 F5 Ryd(3d) 0.001128715 - 2.603696126
127 F5 Ryd(4d) 0.000003508 - 9.439908400
128 F5 Ryd(3d) 0.001128715 - 2.603696126
129 F5 Ryd(4d) 0.000003508 - 9.439908400
130 F5 Ryd(3d) 0.001128715 - 2.603696126
131 F5 Ryd(4d) 0.000003508 - 9.439908400
132 F5 Ryd(3d) 0.000819783 - 2.420649943
133 F5 Ryd(4d) 0.000001712 - 9.368570678
134 F5 Ryd(3d) 0.000819783 - 2.420649943
135 F5 Ryd(4d) 0.000001712 - 9.368570678

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)B1(F2) 1s(25.00%)p2.98(74.57%)d0.02(0.43%) 0.403117819 - 0.374565067
2 BD(1)F2(B1) 2s(36.86%)p1.71(63.01%)d0.00(0.13%) 1.671754030 - -0.526149565
3 BD(1)B1(F3) 1s(25.00%)p2.98(74.57%)d0.02(0.43%) 0.403117819 - 0.374565067
4 BD(1)F3(B1) 3s(36.86%)p1.71(63.01%)d0.00(0.13%) 1.671754030 - -0.526149565
5 BD(1)B1(F4) 1s(25.00%)p2.98(74.57%)d0.02(0.43%) 0.403117819 - 0.374565067
6 BD(1)F4(B1) 4s(36.86%)p1.71(63.01%)d0.00(0.13%) 1.671754030 - -0.526149565
7 BD(1)B1(F5) 1s(25.00%)p2.98(74.57%)d0.02(0.43%) 0.403117819 - 0.374565067
8 BD(1)F5(B1) 5s(36.86%)p1.71(63.01%)d0.00(0.13%) 1.671754030 - -0.526149565
9 CR(1)B1 s(100.00%) 1.999952821 - -6.602918144
10 CR(1)F2 s(100.00%) 1.999923661 - -24.138756384
11 CR(1)F3 s(100.00%) 1.999923661 - -24.138756384
12 CR(1)F4 s(100.00%) 1.999923661 - -24.138756384
13 CR(1)F5 s(100.00%) 1.999923661 - -24.138756384
14 LP(1)F2 s(63.14%)p0.58(36.85%)d0.00(0.01%) 1.992791473 - -0.788021711
15 LP(2)F2 s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.959726894 - -0.186613957
16 LP(3)F2 s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.959726894 - -0.186613957
17 LP(1)F3 s(63.14%)p0.58(36.85%)d0.00(0.01%) 1.992791473 - -0.788021711
18 LP(2)F3 s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.959726894 - -0.186613957
19 LP(3)F3 s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.959726894 - -0.186613957
20 LP(1)F4 s(63.14%)p0.58(36.85%)d0.00(0.01%) 1.992791473 - -0.788021711
21 LP(2)F4 s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.959726894 - -0.186613957
22 LP(3)F4 s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.959726894 - -0.186613957
23 LP(1)F5 s(63.14%)p0.58(36.85%)d0.00(0.01%) 1.992791473 - -0.788021711
24 LP(2)F5 s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.959726894 - -0.186613957
25 LP(3)F5 s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.959726894 - -0.186613957
26 RY*(1)B1 s(0.00%)p1.00(87.22%)d0.15(12.78%) 0.011518699 - 1.569100253
27 RY*(2)B1 s(0.00%)p1.00(87.22%)d0.15(12.78%) 0.011518699 - 1.569100253
28 RY*(3)B1 s(0.00%)p1.00(87.22%)d0.15(12.78%) 0.011518699 - 1.569100253
29 RY*(4)B1 s(0.00%)p1.00(32.98%)d2.03(67.02%) 0.002398899 - 2.391885831
30 RY*(5)B1 s(0.00%)p1.00(32.98%)d2.03(67.02%) 0.002398899 - 2.391885831
31 RY*(6)B1 s(0.00%)p1.00(32.98%)d2.03(67.02%) 0.002398899 - 2.391885831
32 RY*(7)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.002126352 - 2.470352392
33 RY*(8)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.002126352 - 2.470352392
34 RY*(9)B1 s(100.00%) 0.002100706 - 1.267092068
35 RY*(10)B1 s(100.00%) 0.000003560 - 4.982134396
36 RY*(11)B1 s(0.00%)p1.00(80.16%)d0.25(19.84%) 0.000005597 - 0.804445241
37 RY*(12)B1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000002615 - 1.125778824
38 RY*(13)B1 s(0.00%)p1.00(80.16%)d0.25(19.84%) 0.000005596 - 0.804447298
39 RY*(14)B1 s(0.00%)p1.00(0.21%)d99.99(99.79%) 0.000003029 - 1.296884193
40 RY*(15)B1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000002614 - 1.125788240
41 RY*(16)B1 s(0.00%)p1.00(0.21%)d99.99(99.79%) 0.000003029 - 1.296884193
42 RY*(17)B1 s(100.00%) 0.000000019 - 8.906149313
43 RY*(18)B1 s(0.00%)p1.00(0.21%)d99.99(99.79%) 0.000003030 - 1.296872720
44 RY*(19)B1 s(0.00%)p1.00(80.16%)d0.25(19.84%) 0.000005597 - 0.804445241
45 RY*(20)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 1.523613001
46 RY*(21)B1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000002615 - 1.125778824
47 RY*(22)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 1.523613001
48 RY*(1)F2 s(45.02%)p1.06(47.60%)d0.16(7.38%) 0.000389307 - 2.889576002
49 RY*(2)F2 s(0.00%)p1.00(44.34%)d1.26(55.66%) 0.000130323 - 1.490099253
50 RY*(3)F2 s(0.00%)p1.00(44.34%)d1.26(55.66%) 0.000130323 - 1.490099254
51 RY*(4)F2 s(12.16%)p4.86(59.05%)d2.37(28.79%) 0.000073242 - 1.640259288
52 RY*(5)F2 s(7.43%)p8.24(61.16%)d4.23(31.41%) 0.000070257 - 1.865761346
53 RY*(6)F2 s(3.04%)p20.75(63.12%)d11.13(33.84%) 0.000067493 - 2.074523365
54 RY*(7)F2 s(0.00%)p1.00(38.98%)d1.57(61.02%) 0.000025129 - 1.975126012
55 RY*(8)F2 s(0.00%)p1.00(38.98%)d1.57(61.02%) 0.000025129 - 1.975126016
56 RY*(9)F2 s(2.30%)p42.32(97.52%)d0.08(0.18%) 0.000000514 - 6.349744792
57 RY*(10)F2 s(99.99%)p0.00(0.00%)d0.00(0.00%) 0.000000009 - 66.847487156
58 RY*(11)F2 s(6.18%)p9.39(58.01%)d5.79(35.81%) 0.000004110 - 1.796432510
59 RY*(12)F2 s(1.61%)p60.84(98.22%)d0.10(0.17%) 0.000000488 - 6.374489559
60 RY*(13)F2 s(25.86%)p1.13(29.24%)d1.74(44.90%) 0.000001075 - 2.205489819
61 RY*(14)F2 s(0.19%)p7.36(1.38%)d99.99(98.43%) 0.000000312 - 9.122317113
62 RY*(15)F2 s(16.09%)p3.46(55.75%)d1.75(28.16%) 0.000003130 - 2.120143583
63 RY*(16)F2 s(0.20%)p7.05(1.44%)d99.99(98.36%) 0.000000324 - 9.109188183
64 RY*(17)F2 s(1.11%)p81.79(90.85%)d7.23(8.03%) 0.000000969 - 5.917716296
65 RY*(18)F2 s(0.18%)p7.79(1.42%)d99.99(98.39%) 0.000000313 - 9.114694752
66 RY*(19)F2 s(73.07%)p0.10(7.18%)d0.27(19.75%) 0.000007561 - 2.005596399
67 RY*(20)F2 s(0.00%)p1.00(1.35%)d73.08(98.65%) 0.000000642 - 9.151529651
68 RY*(21)F2 s(5.55%)p10.62(58.89%)d6.41(35.56%) 0.000003861 - 1.875229121
69 RY*(22)F2 s(0.01%)p99.91(1.40%)d99.99(98.58%) 0.000000636 - 9.148236061
70 RY*(1)F3 s(45.02%)p1.06(47.60%)d0.16(7.38%) 0.000389307 - 2.889576002
71 RY*(2)F3 s(0.00%)p1.00(44.34%)d1.26(55.66%) 0.000130323 - 1.490099253
72 RY*(3)F3 s(0.00%)p1.00(44.34%)d1.26(55.66%) 0.000130323 - 1.490099253
73 RY*(4)F3 s(12.16%)p4.86(59.05%)d2.37(28.79%) 0.000073242 - 1.640259287
74 RY*(5)F3 s(7.43%)p8.24(61.16%)d4.23(31.41%) 0.000070257 - 1.865761346
75 RY*(6)F3 s(3.04%)p20.75(63.12%)d11.13(33.84%) 0.000067493 - 2.074523365
76 RY*(7)F3 s(0.00%)p1.00(38.98%)d1.57(61.02%) 0.000025129 - 1.975126012
77 RY*(8)F3 s(0.00%)p1.00(38.98%)d1.57(61.02%) 0.000025129 - 1.975126016
78 RY*(9)F3 s(2.30%)p42.32(97.52%)d0.08(0.18%) 0.000000514 - 6.349744791
79 RY*(10)F3 s(99.99%)p0.00(0.00%)d0.00(0.00%) 0.000000009 - 66.847487156
80 RY*(11)F3 s(6.18%)p9.39(58.01%)d5.79(35.81%) 0.000004110 - 1.796432510
81 RY*(12)F3 s(1.61%)p60.84(98.22%)d0.10(0.17%) 0.000000488 - 6.374489559
82 RY*(13)F3 s(25.86%)p1.13(29.24%)d1.74(44.90%) 0.000001075 - 2.205489819
83 RY*(14)F3 s(0.19%)p7.36(1.38%)d99.99(98.43%) 0.000000312 - 9.122317112
84 RY*(15)F3 s(16.09%)p3.46(55.75%)d1.75(28.16%) 0.000003130 - 2.120143584
85 RY*(16)F3 s(0.20%)p7.05(1.44%)d99.99(98.36%) 0.000000324 - 9.109188183
86 RY*(17)F3 s(1.11%)p81.79(90.85%)d7.23(8.03%) 0.000000969 - 5.917716296
87 RY*(18)F3 s(0.18%)p7.79(1.42%)d99.99(98.39%) 0.000000313 - 9.114694752
88 RY*(19)F3 s(73.07%)p0.10(7.18%)d0.27(19.75%) 0.000007561 - 2.005596399
89 RY*(20)F3 s(0.00%)p1.00(1.35%)d73.08(98.65%) 0.000000642 - 9.151529651
90 RY*(21)F3 s(5.55%)p10.62(58.89%)d6.41(35.56%) 0.000003861 - 1.875229121
91 RY*(22)F3 s(0.01%)p99.91(1.40%)d99.99(98.58%) 0.000000636 - 9.148236061
92 RY*(1)F4 s(45.02%)p1.06(47.60%)d0.16(7.38%) 0.000389307 - 2.889576003
93 RY*(2)F4 s(0.00%)p1.00(44.34%)d1.26(55.66%) 0.000130323 - 1.490099253
94 RY*(3)F4 s(0.00%)p1.00(44.34%)d1.26(55.66%) 0.000130323 - 1.490099254
95 RY*(4)F4 s(12.16%)p4.86(59.05%)d2.37(28.79%) 0.000073242 - 1.640259289
96 RY*(5)F4 s(7.43%)p8.24(61.16%)d4.23(31.41%) 0.000070257 - 1.865761347
97 RY*(6)F4 s(3.04%)p20.75(63.12%)d11.13(33.84%) 0.000067493 - 2.074523364
98 RY*(7)F4 s(0.00%)p1.00(38.98%)d1.57(61.02%) 0.000025129 - 1.975126013
99 RY*(8)F4 s(0.00%)p1.00(38.98%)d1.57(61.02%) 0.000025129 - 1.975126016
100 RY*(9)F4 s(2.30%)p42.32(97.52%)d0.08(0.18%) 0.000000514 - 6.349744792
101 RY*(10)F4 s(99.99%)p0.00(0.00%)d0.00(0.00%) 0.000000009 - 66.847487156
102 RY*(11)F4 s(6.18%)p9.39(58.01%)d5.79(35.81%) 0.000004110 - 1.796432510
103 RY*(12)F4 s(1.61%)p60.84(98.22%)d0.10(0.17%) 0.000000488 - 6.374489559
104 RY*(13)F4 s(25.86%)p1.13(29.24%)d1.74(44.90%) 0.000001075 - 2.205489820
105 RY*(14)F4 s(0.19%)p7.36(1.38%)d99.99(98.43%) 0.000000312 - 9.122317113
106 RY*(15)F4 s(16.09%)p3.46(55.75%)d1.75(28.16%) 0.000003130 - 2.120143583
107 RY*(16)F4 s(0.20%)p7.05(1.44%)d99.99(98.36%) 0.000000324 - 9.109188183
108 RY*(17)F4 s(1.11%)p81.79(90.85%)d7.23(8.03%) 0.000000969 - 5.917716296
109 RY*(18)F4 s(0.18%)p7.79(1.42%)d99.99(98.39%) 0.000000313 - 9.114694752
110 RY*(19)F4 s(73.07%)p0.10(7.18%)d0.27(19.75%) 0.000007561 - 2.005596396
111 RY*(20)F4 s(0.00%)p1.00(1.35%)d73.08(98.65%) 0.000000642 - 9.151529652
112 RY*(21)F4 s(5.55%)p10.62(58.89%)d6.41(35.56%) 0.000003861 - 1.875229121
113 RY*(22)F4 s(0.01%)p99.91(1.40%)d99.99(98.58%) 0.000000636 - 9.148236061
114 RY*(1)F5 s(45.02%)p1.06(47.60%)d0.16(7.38%) 0.000389307 - 2.889576001
115 RY*(2)F5 s(0.00%)p1.00(44.34%)d1.26(55.66%) 0.000130323 - 1.490099253
116 RY*(3)F5 s(0.00%)p1.00(44.34%)d1.26(55.66%) 0.000130323 - 1.490099253
117 RY*(4)F5 s(12.16%)p4.86(59.05%)d2.37(28.79%) 0.000073242 - 1.640259289
118 RY*(5)F5 s(7.43%)p8.24(61.16%)d4.23(31.41%) 0.000070257 - 1.865761346
119 RY*(6)F5 s(3.04%)p20.75(63.12%)d11.13(33.84%) 0.000067493 - 2.074523365
120 RY*(7)F5 s(0.00%)p1.00(38.98%)d1.57(61.02%) 0.000025129 - 1.975126012
121 RY*(8)F5 s(0.00%)p1.00(38.98%)d1.57(61.02%) 0.000025129 - 1.975126016
122 RY*(9)F5 s(2.30%)p42.32(97.52%)d0.08(0.18%) 0.000000514 - 6.349744791
123 RY*(10)F5 s(99.99%)p0.00(0.00%)d0.00(0.00%) 0.000000009 - 66.847487156
124 RY*(11)F5 s(6.18%)p9.39(58.01%)d5.79(35.81%) 0.000004110 - 1.796432510
125 RY*(12)F5 s(1.61%)p60.84(98.22%)d0.10(0.17%) 0.000000488 - 6.374489558
126 RY*(13)F5 s(25.86%)p1.13(29.24%)d1.74(44.90%) 0.000001075 - 2.205489819
127 RY*(14)F5 s(0.19%)p7.36(1.38%)d99.99(98.43%) 0.000000312 - 9.122317113
128 RY*(15)F5 s(16.09%)p3.46(55.75%)d1.75(28.16%) 0.000003130 - 2.120143583
129 RY*(16)F5 s(0.20%)p7.05(1.44%)d99.99(98.36%) 0.000000324 - 9.109188183
130 RY*(17)F5 s(1.11%)p81.79(90.85%)d7.23(8.03%) 0.000000969 - 5.917716296
131 RY*(18)F5 s(0.18%)p7.79(1.42%)d99.99(98.39%) 0.000000313 - 9.114694752
132 RY*(19)F5 s(73.07%)p0.10(7.18%)d0.27(19.75%) 0.000007561 - 2.005596400
133 RY*(20)F5 s(0.00%)p1.00(1.35%)d73.08(98.65%) 0.000000642 - 9.151529651
134 RY*(21)F5 s(5.55%)p10.62(58.89%)d6.41(35.56%) 0.000003861 - 1.875229121
135 RY*(22)F5 s(0.01%)p99.91(1.40%)d99.99(98.58%) 0.000000636 - 9.148236061

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)B1-F2 1, 2 1.999202865 - -0.771209323
2 BD(1)B1-F3 3, 4 1.999202865 - -0.771209323
3 BD(1)B1-F4 5, 6 1.999202865 - -0.771209323
4 BD(1)B1-F5 7, 8 1.999202865 - -0.771209323
5 CR(1)B1 9 1.999952821 - -6.602918144
6 CR(1)F2 10 1.999923661 - -24.138756384
7 CR(1)F3 11 1.999923661 - -24.138756384
8 CR(1)F4 12 1.999923661 - -24.138756384
9 CR(1)F5 13 1.999923661 - -24.138756384
10 LP(1)F2 14 1.992791473 - -0.788021711
11 LP(2)F2 15 1.959726894 - -0.186613957
12 LP(3)F2 16 1.959726894 - -0.186613957
13 LP(1)F3 17 1.992791473 - -0.788021711
14 LP(2)F3 18 1.959726894 - -0.186613957
15 LP(3)F3 19 1.959726894 - -0.186613957
16 LP(1)F4 20 1.992791473 - -0.788021711
17 LP(2)F4 21 1.959726894 - -0.186613957
18 LP(3)F4 22 1.959726894 - -0.186613957
19 LP(1)F5 23 1.992791473 - -0.788021711
20 LP(2)F5 24 1.959726894 - -0.186613957
21 LP(3)F5 25 1.959726894 - -0.186613957
22 RY*(1)B1 26 0.011518699 - 1.569100253
23 RY*(2)B1 27 0.011518699 - 1.569100253
24 RY*(3)B1 28 0.011518699 - 1.569100253
25 RY*(4)B1 29 0.002398899 - 2.391885831
26 RY*(5)B1 30 0.002398899 - 2.391885831
27 RY*(6)B1 31 0.002398899 - 2.391885831
28 RY*(7)B1 32 0.002126352 - 2.470352392
29 RY*(8)B1 33 0.002126352 - 2.470352392
30 RY*(9)B1 34 0.002100706 - 1.267092068
31 RY*(10)B1 35 0.000003560 - 4.982134396
32 RY*(11)B1 36 0.000005597 - 0.804445241
33 RY*(12)B1 37 0.000002615 - 1.125778824
34 RY*(13)B1 38 0.000005596 - 0.804447298
35 RY*(14)B1 39 0.000003029 - 1.296884193
36 RY*(15)B1 40 0.000002614 - 1.125788240
37 RY*(16)B1 41 0.000003029 - 1.296884193
38 RY*(17)B1 42 0.000000019 - 8.906149313
39 RY*(18)B1 43 0.000003030 - 1.296872720
40 RY*(19)B1 44 0.000005597 - 0.804445241
41 RY*(20)B1 45 -0.000000000 - 1.523613001
42 RY*(21)B1 46 0.000002615 - 1.125778824
43 RY*(22)B1 47 -0.000000000 - 1.523613001
44 RY*(1)F2 48 0.000389307 - 2.889576002
45 RY*(2)F2 49 0.000130323 - 1.490099253
46 RY*(3)F2 50 0.000130323 - 1.490099254
47 RY*(4)F2 51 0.000073242 - 1.640259288
48 RY*(5)F2 52 0.000070257 - 1.865761346
49 RY*(6)F2 53 0.000067493 - 2.074523365
50 RY*(7)F2 54 0.000025129 - 1.975126012
51 RY*(8)F2 55 0.000025129 - 1.975126016
52 RY*(9)F2 56 0.000000514 - 6.349744792
53 RY*(10)F2 57 0.000000009 - 66.847487156
54 RY*(11)F2 58 0.000004110 - 1.796432510
55 RY*(12)F2 59 0.000000488 - 6.374489559
56 RY*(13)F2 60 0.000001075 - 2.205489819
57 RY*(14)F2 61 0.000000312 - 9.122317113
58 RY*(15)F2 62 0.000003130 - 2.120143583
59 RY*(16)F2 63 0.000000324 - 9.109188183
60 RY*(17)F2 64 0.000000969 - 5.917716296
61 RY*(18)F2 65 0.000000313 - 9.114694752
62 RY*(19)F2 66 0.000007561 - 2.005596399
63 RY*(20)F2 67 0.000000642 - 9.151529651
64 RY*(21)F2 68 0.000003861 - 1.875229121
65 RY*(22)F2 69 0.000000636 - 9.148236061
66 RY*(1)F3 70 0.000389307 - 2.889576002
67 RY*(2)F3 71 0.000130323 - 1.490099253
68 RY*(3)F3 72 0.000130323 - 1.490099253
69 RY*(4)F3 73 0.000073242 - 1.640259287
70 RY*(5)F3 74 0.000070257 - 1.865761346
71 RY*(6)F3 75 0.000067493 - 2.074523365
72 RY*(7)F3 76 0.000025129 - 1.975126012
73 RY*(8)F3 77 0.000025129 - 1.975126016
74 RY*(9)F3 78 0.000000514 - 6.349744791
75 RY*(10)F3 79 0.000000009 - 66.847487156
76 RY*(11)F3 80 0.000004110 - 1.796432510
77 RY*(12)F3 81 0.000000488 - 6.374489559
78 RY*(13)F3 82 0.000001075 - 2.205489819
79 RY*(14)F3 83 0.000000312 - 9.122317112
80 RY*(15)F3 84 0.000003130 - 2.120143584
81 RY*(16)F3 85 0.000000324 - 9.109188183
82 RY*(17)F3 86 0.000000969 - 5.917716296
83 RY*(18)F3 87 0.000000313 - 9.114694752
84 RY*(19)F3 88 0.000007561 - 2.005596399
85 RY*(20)F3 89 0.000000642 - 9.151529651
86 RY*(21)F3 90 0.000003861 - 1.875229121
87 RY*(22)F3 91 0.000000636 - 9.148236061
88 RY*(1)F4 92 0.000389307 - 2.889576003
89 RY*(2)F4 93 0.000130323 - 1.490099253
90 RY*(3)F4 94 0.000130323 - 1.490099254
91 RY*(4)F4 95 0.000073242 - 1.640259289
92 RY*(5)F4 96 0.000070257 - 1.865761347
93 RY*(6)F4 97 0.000067493 - 2.074523364
94 RY*(7)F4 98 0.000025129 - 1.975126013
95 RY*(8)F4 99 0.000025129 - 1.975126016
96 RY*(9)F4 100 0.000000514 - 6.349744792
97 RY*(10)F4 101 0.000000009 - 66.847487156
98 RY*(11)F4 102 0.000004110 - 1.796432510
99 RY*(12)F4 103 0.000000488 - 6.374489559
100 RY*(13)F4 104 0.000001075 - 2.205489820
101 RY*(14)F4 105 0.000000312 - 9.122317113
102 RY*(15)F4 106 0.000003130 - 2.120143583
103 RY*(16)F4 107 0.000000324 - 9.109188183
104 RY*(17)F4 108 0.000000969 - 5.917716296
105 RY*(18)F4 109 0.000000313 - 9.114694752
106 RY*(19)F4 110 0.000007561 - 2.005596396
107 RY*(20)F4 111 0.000000642 - 9.151529652
108 RY*(21)F4 112 0.000003861 - 1.875229121
109 RY*(22)F4 113 0.000000636 - 9.148236061
110 RY*(1)F5 114 0.000389307 - 2.889576001
111 RY*(2)F5 115 0.000130323 - 1.490099253
112 RY*(3)F5 116 0.000130323 - 1.490099253
113 RY*(4)F5 117 0.000073242 - 1.640259289
114 RY*(5)F5 118 0.000070257 - 1.865761346
115 RY*(6)F5 119 0.000067493 - 2.074523365
116 RY*(7)F5 120 0.000025129 - 1.975126012
117 RY*(8)F5 121 0.000025129 - 1.975126016
118 RY*(9)F5 122 0.000000514 - 6.349744791
119 RY*(10)F5 123 0.000000009 - 66.847487156
120 RY*(11)F5 124 0.000004110 - 1.796432510
121 RY*(12)F5 125 0.000000488 - 6.374489558
122 RY*(13)F5 126 0.000001075 - 2.205489819
123 RY*(14)F5 127 0.000000312 - 9.122317113
124 RY*(15)F5 128 0.000003130 - 2.120143583
125 RY*(16)F5 129 0.000000324 - 9.109188183
126 RY*(17)F5 130 0.000000969 - 5.917716296
127 RY*(18)F5 131 0.000000313 - 9.114694752
128 RY*(19)F5 132 0.000007561 - 2.005596400
129 RY*(20)F5 133 0.000000642 - 9.151529651
130 RY*(21)F5 134 0.000003861 - 1.875229121
131 RY*(22)F5 135 0.000000636 - 9.148236061
132 BD*(1)B1-F2 0.075668985 - 0.619624824
133 BD*(1)B1-F3 0.075668985 - 0.619624824
134 BD*(1)B1-F4 0.075668985 - 0.619624825
135 BD*(1)B1-F5 0.075668985 - 0.619624825

Quote

HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK