WebMO Job Summary

33541: Cr (triplet), Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry Cr(3)
Symmetry OH
Basis 6-311+G(2d,p)
UB3LYP Energy -1044.31786415 Hartree
Dipole Moment 0.0000 Debye
Server class (34146)
CPU time 3.3 sec

Partial Charges

Atom Symbol Charge
1 Cr -0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 1 α -215.64762
2 A1G 1 α -24.61672
3 T1U 1 α -20.92541
4 T1U 1 α -20.91136
5 T1U 1 α -20.91136
6 A1G 1 α -2.85679
7 T1U 1 α -1.83693
8 T1U 1 α -1.79822
9 T1U 1 α -1.79822
10 - 1 α -0.20805
11 - 1 α -0.20805
12 - 1 α -0.19341
13 - 1 α -0.18649
14 - 0 α -0.11494
15 - 0 α -0.05293
16 - 0 α -0.02232
17 - 0 α -0.01349
18 - 0 α -0.01349
19 - 0 α 0.00746
20 - 0 α 0.15694
21 - 0 α 0.16974
22 - 0 α 0.18088
23 - 0 α 0.18088
24 - 0 α 0.19048
25 - 0 α 0.19048
26 - 0 α 0.19419
27 - 0 α 0.1949
28 - 0 α 0.21302
29 T2G 0 α 1.12215
30 T2G 0 α 1.12215
31 - 0 α 1.12798
32 T2G 0 α 1.13556
33 - 0 α 1.15852
34 - 0 α 1.24863
35 - 0 α 1.24863
36 - 0 α 1.24922
37 A2U 0 α 1.24943
38 - 0 α 1.25712
39 - 0 α 1.27159
40 - 0 α 1.27159
41 - 0 α 1.37745
42 - 0 α 1.39882
43 - 0 α 1.39882
44 A1G 0 α 2.26963
45 T2G 0 α 4.75106
46 T2G 0 α 4.75106
47 EG 0 α 4.75932
48 T2G 0 α 4.77069
49 EG 0 α 4.78829
50 - 0 α 4.80198
51 - 0 α 4.80198
52 - 0 α 4.80239
53 A2U 0 α 4.80407
54 - 0 α 4.80614
55 - 0 α 4.8334
56 - 0 α 4.8334
57 T1U 0 α 6.76617
58 T1U 0 α 6.78996
59 T1U 0 α 6.78996
60 A1G 0 α 21.52955
61 T1U 0 α 29.2312
62 T1U 0 α 29.24852
63 T1U 0 α 29.24852
64 A1G 0 α 126.80025
65 A1G 0 α 682.4867
66 A1G 1 β -215.64914
67 A1G 1 β -24.57746
68 T1U 1 β -20.88636
69 T1U 1 β -20.88636
70 T1U 1 β -20.8778
71 A1G 1 β -2.74538
72 T1U 1 β -1.70467
73 T1U 1 β -1.70467
74 T1U 1 β -1.66661
75 - 1 β -0.16404
76 - 1 β -0.13615
77 - 0 β -0.0273
78 - 0 β -0.0273
79 - 0 β -0.01723
80 - 0 β -0.01361
81 - 0 β -0.00256
82 - 0 β 0.00244
83 - 0 β 0.00244
84 - 0 β 0.00783
85 - 0 β 0.16069
86 - 0 β 0.17494
87 - 0 β 0.17494
88 - 0 β 0.18909
89 - 0 β 0.19117
90 - 0 β 0.21123
91 - 0 β 0.21692
92 - 0 β 0.21815
93 - 0 β 0.21815
94 - 0 β 1.14959
95 - 0 β 1.17687
96 - 0 β 1.18694
97 - 0 β 1.18968
98 - 0 β 1.18968
99 - 0 β 1.26551
100 - 0 β 1.26551
101 A2U 0 β 1.27973
102 - 0 β 1.29545
103 - 0 β 1.29545
104 - 0 β 1.296
105 - 0 β 1.29718
106 - 0 β 1.42583
107 - 0 β 1.42583
108 - 0 β 1.44888
109 A1G 0 β 2.32935
110 T2G 0 β 4.81651
111 EG 0 β 4.83327
112 EG 0 β 4.84534
113 T2G 0 β 4.85103
114 T2G 0 β 4.85103
115 - 0 β 4.88294
116 - 0 β 4.88294
117 A2U 0 β 4.90798
118 - 0 β 4.91425
119 - 0 β 4.91451
120 - 0 β 4.91573
121 - 0 β 4.91573
122 T1U 0 β 6.84718
123 T1U 0 β 6.84718
124 T1U 0 β 6.87008
125 A1G 0 β 21.58868
126 T1U 0 β 29.28794
127 T1U 0 β 29.28794
128 T1U 0 β 29.29897
129 A1G 0 β 126.81945
130 A1G 0 β 682.48911
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Cr -1.00000  

Natural Population Analysis

Atom Symbol Charge
1 Cr 1.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Cr1 Cor(1S) 1.000000000 - -215.647596170
2 Cr1 Cor(2S) 0.999999683 - -24.589729876
3 Cr1 Cor(3S) 0.999992527 - -2.883609250
4 Cr1 Val(4S) 0.129505399 - -0.124882353
5 Cr1 Ryd(5S) 0.001132369 - 0.155949658
6 Cr1 Ryd(6S) 0.000000210 - 4.499036881
7 Cr1 Ryd(7S) 0.000000156 - 17.770692802
8 Cr1 Ryd(8S) 0.000000000 - 68.632549437
9 Cr1 Ryd(9S) -0.000000000 - 92.946563046
10 Cr1 Ryd(10S) 0.000000000 - 649.245226668
11 Cr1 Cor(2p) 0.999999839 - -20.882300618
12 Cr1 Cor(3p) 0.999947935 - -1.827077500
13 Cr1 Val(4p) 0.000020067 - 0.522674761
14 Cr1 Ryd(6p) 0.000000136 - 8.696991306
15 Cr1 Ryd(5p) 0.000000021 - 4.093752573
16 Cr1 Ryd(8p) 0.000000000 - 15.554452569
17 Cr1 Ryd(7p) 0.000000000 - 8.736253901
18 Cr1 Cor(2p) 0.999999511 - -20.895730963
19 Cr1 Cor(3p) 0.999990713 - -1.866559662
20 Cr1 Val(4p) 0.000006804 - 0.497201900
21 Cr1 Ryd(6p) 0.000000441 - 8.674716884
22 Cr1 Ryd(5p) 0.000000134 - 4.082278349
23 Cr1 Ryd(8p) 0.000000000 - 15.540032784
24 Cr1 Ryd(7p) 0.000000003 - 8.727790601
25 Cr1 Cor(2p) 0.999999839 - -20.882300618
26 Cr1 Cor(3p) 0.999947935 - -1.827077500
27 Cr1 Val(4p) 0.000020067 - 0.522674761
28 Cr1 Ryd(6p) 0.000000136 - 8.696991306
29 Cr1 Ryd(5p) 0.000000021 - 4.093752573
30 Cr1 Ryd(8p) 0.000000000 - 15.554452569
31 Cr1 Ryd(7p) 0.000000000 - 8.736253901
32 Cr1 Val(3d) 0.999046420 - -0.207600537
33 Cr1 Ryd(4d) 0.000953573 - 0.261420992
34 Cr1 Ryd(5d) 0.000000007 - 1.149881179
35 Cr1 Ryd(6d) 0.000000000 - 4.651930788
36 Cr1 Val(3d) 0.999779965 - -0.186377955
37 Cr1 Ryd(4d) 0.000218063 - 0.268476807
38 Cr1 Ryd(5d) 0.000001889 - 1.161561038
39 Cr1 Ryd(6d) 0.000000083 - 4.670296322
40 Cr1 Val(3d) 0.999046420 - -0.207600537
41 Cr1 Ryd(4d) 0.000953573 - 0.261420992
42 Cr1 Ryd(5d) 0.000000007 - 1.149881179
43 Cr1 Ryd(6d) 0.000000000 - 4.651930788
44 Cr1 Val(3d) 0.651955557 - -0.149885816
45 Cr1 Ryd(4d) 0.000066828 - 0.273327127
46 Cr1 Ryd(5d) 0.000004577 - 1.162252292
47 Cr1 Ryd(6d) 0.000000279 - 4.665318413
48 Cr1 Val(3d) 0.217318519 - -0.084009723
49 Cr1 Ryd(4d) 0.000022276 - 0.285356717
50 Cr1 Ryd(5d) 0.000001526 - 1.175575648
51 Cr1 Ryd(6d) 0.000000093 - 4.678019848
52 Cr1 Ryd(4f) 0.000028058 - 2.484952758
53 Cr1 Ryd(5f) 0.000000030 - 3.605148032
54 Cr1 Ryd(4f) 0.000003092 - 2.489085971
55 Cr1 Ryd(5f) 0.000000185 - 3.609168519
56 Cr1 Ryd(4f) 0.000000897 - 2.465986446
57 Cr1 Ryd(5f) 0.000000000 - 3.592967189
58 Cr1 Ryd(4f) 0.000003539 - 2.469324911
59 Cr1 Ryd(5f) 0.000000376 - 3.596540994
60 Cr1 Ryd(4f) 0.000000000 - 2.461524290
61 Cr1 Ryd(5f) 0.000000000 - 3.591973538
62 Cr1 Ryd(4f) 0.000028504 - 2.465191698
63 Cr1 Ryd(5f) 0.000000221 - 3.592520507
64 Cr1 Ryd(4f) 0.000001496 - 2.464127471
65 Cr1 Ryd(5f) 0.000000000 - 3.591957636

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Cr1 s(100.00%) 1.000000000 α -215.647596170
2 CR(2)Cr1 s(100.00%) 0.999999683 α -24.589729876
3 CR(3)Cr1 s(100.00%) 0.999992527 α -2.883609250
4 CR(4)Cr1 s(0.00%)p1.00(100.00%) 0.999999839 α -20.882300618
5 CR(5)Cr1 s(0.00%)p1.00(100.00%) 0.999947935 α -1.827077500
6 CR(6)Cr1 s(0.00%)p1.00(100.00%) 0.999999511 α -20.895730963
7 CR(7)Cr1 s(0.00%)p1.00(100.00%) 0.999990713 α -1.866559662
8 CR(8)Cr1 s(0.00%)p1.00(100.00%) 0.999999839 α -20.882300618
9 CR(9)Cr1 s(0.00%)p1.00(100.00%) 0.999947935 α -1.827077500
10 LP(1)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.208049796
11 LP(2)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.186490031
12 LP(3)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.208049796
13 LP(4)Cr1 s(13.06%)p0.00(0.00%)d6.65(86.94%) 1.000000000 α -0.193567456
14 LP*(5)Cr1 s(0.00%)p1.00(38.58%)d0.00(0.00%) 0.000052065 α 1.827300236
15 LP*(6)Cr1 s(0.00%)p1.00(38.58%)d0.00(0.00%) 0.000052065 α 1.827300237
16 LP*(7)Cr1 s(100.00%) 0.000000209 α 4.499036356
17 LP*(8)Cr1 s(100.00%) 0.000000156 α 17.770692827
18 LP*(9)Cr1 s(100.00%) 0.000000000 α 68.632549437
19 RY*(1)Cr1 s(100.00%) -0.000000000 α 92.946563046
20 RY*(2)Cr1 s(100.00%) 0.000000000 α 649.245226668
21 RY*(3)Cr1 s(0.00%)p1.00(47.29%)d0.00(0.00%) 0.000000005 α 1.482949335
22 RY*(4)Cr1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000134 α 8.692957103
23 RY*(5)Cr1 s(0.00%)p1.00(99.98%)d0.00(0.00%) 0.000000000 α 4.117678872
24 RY*(6)Cr1 s(0.00%)p1.00(100.00%) 0.000000000 α 15.554394835
25 RY*(7)Cr1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 α 8.737451636
26 RY*(8)Cr1 s(0.00%)p1.00(100.00%) 0.000006804 α 0.497201900
27 RY*(9)Cr1 s(0.00%)p1.00(100.00%) 0.000000441 α 8.674716884
28 RY*(10)Cr1 s(0.00%)p1.00(100.00%) 0.000000134 α 4.082278349
29 RY*(11)Cr1 s(0.00%)p1.00(100.00%) 0.000000000 α 15.540032784
30 RY*(12)Cr1 s(0.00%)p1.00(100.00%) 0.000000003 α 8.727790601
31 RY*(13)Cr1 s(0.00%)p1.00(58.30%)d0.00(0.00%) 0.000000001 α 1.332284805
32 RY*(14)Cr1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000134 α 8.693968504
33 RY*(15)Cr1 s(0.00%)p1.00(99.98%)d0.00(0.00%) 0.000000000 α 4.118450083
34 RY*(16)Cr1 s(0.00%)p1.00(100.00%) 0.000000000 α 15.554394803
35 RY*(17)Cr1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 α 8.737451436
36 RY*(18)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.261869094
37 RY*(19)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.149882407
38 RY*(20)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 4.651930717
39 RY*(21)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.268576040
40 RY*(22)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.161573573
41 RY*(23)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 4.670296630
42 RY*(24)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.261869094
43 RY*(25)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.149882407
44 RY*(26)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 4.651930717
45 RY*(27)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000003715 α 0.273357465
46 RY*(28)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000560 α 1.162248869
47 RY*(29)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000217 α 4.665319545
48 RY*(30)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α -0.051071677
49 RY*(31)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000001238 α 0.285366445
50 RY*(32)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000187 α 1.175574507
51 RY*(33)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000072 α 4.678020226
52 RY*(34)Cr1 s(87.03%)p0.00(0.00%)d0.15(12.97%) 0.000000258 α -0.114569545
53 RY*(35)Cr1 s(0.00%)p0.00(0.01%)d0.00(0.00%) 0.000000019 α 3.569331716
54 RY*(36)Cr1 s(0.00%)p1.00(13.35%)d0.00(0.00%) 0.000000001 α 2.224990826
55 RY*(37)Cr1 s(0.00%)p1.00(0.66%)d0.00(0.00%) 0.000000008 α 3.694709918
56 RY*(38)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000897 α 2.465986446
57 RY*(39)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.592967189
58 RY*(40)Cr1 s(0.00%)p1.00(2.85%)d0.00(0.00%) 0.000000006 α 2.417688418
59 RY*(41)Cr1 s(0.00%)p1.00(0.28%)d0.00(0.00%) 0.000000000 α 3.509221804
60 RY*(42)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.461524290
61 RY*(43)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.591973538
62 RY*(44)Cr1 s(99.90%)p0.00(0.00%)d0.00(0.10%) 0.000001178 α 0.156343934
63 RY*(45)Cr1 s(0.00%)p1.00(0.16%)d0.00(0.00%) 0.000000012 α 3.427659042
64 RY*(46)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000001496 α 2.464127471
65 RY*(47)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.591957636
66 CR(1)Cr1 s(100.00%) 1.000000000 β -215.649115706
67 CR(2)Cr1 s(100.00%) 0.999999773 β -24.552165477
68 CR(3)Cr1 s(100.00%) 0.999940386 β -2.770426194
69 CR(4)Cr1 s(0.00%)p1.00(100.00%) 0.999999817 β -20.858890627
70 CR(5)Cr1 s(0.00%)p1.00(100.00%) 0.999945622 β -1.731941606
71 CR(6)Cr1 s(0.00%)p1.00(100.00%) 0.999999584 β -20.850838792
72 CR(7)Cr1 s(0.00%)p1.00(100.00%) 0.999987907 β -1.693526717
73 CR(8)Cr1 s(0.00%)p1.00(100.00%) 0.999999817 β -20.858890627
74 CR(9)Cr1 s(0.00%)p1.00(100.00%) 0.999945622 β -1.731941606
75 LP(1)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 β -0.164127688
76 LP(2)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 β -0.136153781
77 LP(3)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000054379 β 1.696762395
78 LP(4)Cr1 s(13.06%)p0.00(0.00%)d6.65(86.94%) 0.000059617 β 0.170434421
79 LP*(5)Cr1 s(0.00%)p1.00(38.58%)d0.00(0.00%) 0.000054379 β 1.696762395
80 LP*(6)Cr1 s(0.00%)p1.00(38.58%)d0.00(0.00%) -0.000000000 β 68.640620381
81 LP*(7)Cr1 s(100.00%) 0.000000000 β 92.966330560
82 LP*(8)Cr1 s(100.00%) 0.000000000 β 649.245654474
83 LP*(9)Cr1 s(100.00%) 0.000000015 β 0.163832555
84 RY*(1)Cr1 s(100.00%) 0.000000156 β 8.760646019
85 RY*(2)Cr1 s(100.00%) 0.000000000 β 4.090405195
86 RY*(3)Cr1 s(0.00%)p1.00(47.29%)d0.00(0.00%) 0.000000000 β 15.579064106
87 RY*(4)Cr1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 β 8.744024279
88 RY*(5)Cr1 s(0.00%)p1.00(99.98%)d0.00(0.00%) 0.000006156 β 0.562329668
89 RY*(6)Cr1 s(0.00%)p1.00(100.00%) 0.000000611 β 8.769321223
90 RY*(7)Cr1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 β 4.107779311
91 RY*(8)Cr1 s(0.00%)p1.00(100.00%) 0.000000000 β 15.593096692
92 RY*(9)Cr1 s(0.00%)p1.00(100.00%) 0.000000013 β 8.757019803
93 RY*(10)Cr1 s(0.00%)p1.00(100.00%) 0.000000004 β 1.390770133
94 RY*(11)Cr1 s(0.00%)p1.00(100.00%) 0.000000156 β 8.760708115
95 RY*(12)Cr1 s(0.00%)p1.00(100.00%) 0.000000000 β 4.090406311
96 RY*(13)Cr1 s(0.00%)p1.00(58.30%)d0.00(0.00%) 0.000000000 β 15.579064068
97 RY*(14)Cr1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 β 8.744026254
98 RY*(15)Cr1 s(0.00%)p1.00(99.98%)d0.00(0.00%) 0.000000000 β 0.015774777
99 RY*(16)Cr1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.297373247
100 RY*(17)Cr1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 β 1.207690634
101 RY*(18)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 4.740458552
102 RY*(19)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.273057763
103 RY*(20)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 β 1.175297039
104 RY*(21)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 4.708916850
105 RY*(22)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.015774777
106 RY*(23)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.297373247
107 RY*(24)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.207690634
108 RY*(25)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 4.740458552
109 RY*(26)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000026 β 4.517052577
110 RY*(27)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000002 β 0.232082113
111 RY*(28)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000011 β 1.178712634
112 RY*(29)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000022 β 4.701567526
113 RY*(30)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.031068469
114 RY*(31)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000001 β 0.278074598
115 RY*(32)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000004 β 1.193329735
116 RY*(33)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000007 β 4.718427411
117 RY*(34)Cr1 s(87.03%)p0.00(0.00%)d0.15(12.97%) 0.000000005 β 2.532990389
118 RY*(35)Cr1 s(0.00%)p0.00(0.01%)d0.00(0.00%) 0.000000002 β 3.540844476
119 RY*(36)Cr1 s(0.00%)p1.00(13.35%)d0.00(0.00%) 0.000000001 β 1.577559637
120 RY*(37)Cr1 s(0.00%)p1.00(0.66%)d0.00(0.00%) 0.000000016 β 3.835882948
121 RY*(38)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000002106 β 2.560235068
122 RY*(39)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000042 β 3.650926144
123 RY*(40)Cr1 s(0.00%)p1.00(2.85%)d0.00(0.00%) 0.000000137 β 17.812132614
124 RY*(41)Cr1 s(0.00%)p1.00(0.28%)d0.00(0.00%) 0.000000014 β 3.732455727
125 RY*(42)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 2.546991616
126 RY*(43)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.640712111
127 RY*(44)Cr1 s(99.90%)p0.00(0.00%)d0.00(0.10%) 0.000000007 β 2.225837277
128 RY*(45)Cr1 s(0.00%)p1.00(0.16%)d0.00(0.00%) 0.000000002 β 3.557846011
129 RY*(46)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000003510 β 2.560226316
130 RY*(47)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000070 β 3.650758880

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Cr1 1959 1.000000000 α -215.647596170
2 CR(2)Cr1 1960 0.999999683 α -24.589729876
3 CR(3)Cr1 1961 0.999992527 α -2.883609250
4 CR(4)Cr1 1962 0.999999839 α -20.882300618
5 CR(5)Cr1 1963 0.999947935 α -1.827077500
6 CR(6)Cr1 1964 0.999999511 α -20.895730963
7 CR(7)Cr1 1965 0.999990713 α -1.866559662
8 CR(8)Cr1 1966 0.999999839 α -20.882300618
9 CR(9)Cr1 1967 0.999947935 α -1.827077500
10 LP(1)Cr1 1968 1.000000000 α -0.208049796
11 LP(2)Cr1 1969 1.000000000 α -0.186490031
12 LP(3)Cr1 1970 1.000000000 α -0.208049796
13 LP(4)Cr1 1971 1.000000000 α -0.193567456
14 LP*(5)Cr1 1972 0.000052065 α 1.827300236
15 LP*(6)Cr1 1973 0.000052065 α 1.827300237
16 LP*(7)Cr1 1974 0.000000209 α 4.499036356
17 LP*(8)Cr1 1975 0.000000156 α 17.770692827
18 LP*(9)Cr1 1976 0.000000000 α 68.632549437
19 RY*(1)Cr1 1977 -0.000000000 α 92.946563046
20 RY*(2)Cr1 1978 0.000000000 α 649.245226668
21 RY*(3)Cr1 1979 0.000000005 α 1.482949335
22 RY*(4)Cr1 1980 0.000000134 α 8.692957103
23 RY*(5)Cr1 1981 0.000000000 α 4.117678872
24 RY*(6)Cr1 1982 0.000000000 α 15.554394835
25 RY*(7)Cr1 1983 0.000000000 α 8.737451636
26 RY*(8)Cr1 1984 0.000006804 α 0.497201900
27 RY*(9)Cr1 1985 0.000000441 α 8.674716884
28 RY*(10)Cr1 1986 0.000000134 α 4.082278349
29 RY*(11)Cr1 1987 0.000000000 α 15.540032784
30 RY*(12)Cr1 1988 0.000000003 α 8.727790601
31 RY*(13)Cr1 1989 0.000000001 α 1.332284805
32 RY*(14)Cr1 1990 0.000000134 α 8.693968504
33 RY*(15)Cr1 1991 0.000000000 α 4.118450083
34 RY*(16)Cr1 1992 0.000000000 α 15.554394803
35 RY*(17)Cr1 1993 0.000000000 α 8.737451436
36 RY*(18)Cr1 1994 0.000000000 α 0.261869094
37 RY*(19)Cr1 1995 -0.000000000 α 1.149882407
38 RY*(20)Cr1 1996 0.000000000 α 4.651930717
39 RY*(21)Cr1 1997 0.000000000 α 0.268576040
40 RY*(22)Cr1 1998 0.000000000 α 1.161573573
41 RY*(23)Cr1 1999 -0.000000000 α 4.670296630
42 RY*(24)Cr1 2000 0.000000000 α 0.261869094
43 RY*(25)Cr1 2001 -0.000000000 α 1.149882407
44 RY*(26)Cr1 2002 -0.000000000 α 4.651930717
45 RY*(27)Cr1 2003 0.000003715 α 0.273357465
46 RY*(28)Cr1 2004 0.000000560 α 1.162248869
47 RY*(29)Cr1 2005 0.000000217 α 4.665319545
48 RY*(30)Cr1 2006 0.000000000 α -0.051071677
49 RY*(31)Cr1 2007 0.000001238 α 0.285366445
50 RY*(32)Cr1 2008 0.000000187 α 1.175574507
51 RY*(33)Cr1 2009 0.000000072 α 4.678020226
52 RY*(34)Cr1 2010 0.000000258 α -0.114569545
53 RY*(35)Cr1 2011 0.000000019 α 3.569331716
54 RY*(36)Cr1 2012 0.000000001 α 2.224990826
55 RY*(37)Cr1 2013 0.000000008 α 3.694709918
56 RY*(38)Cr1 2014 0.000000897 α 2.465986446
57 RY*(39)Cr1 2015 0.000000000 α 3.592967189
58 RY*(40)Cr1 2016 0.000000006 α 2.417688418
59 RY*(41)Cr1 2017 0.000000000 α 3.509221804
60 RY*(42)Cr1 2018 0.000000000 α 2.461524290
61 RY*(43)Cr1 2019 0.000000000 α 3.591973538
62 RY*(44)Cr1 2020 0.000001178 α 0.156343934
63 RY*(45)Cr1 2021 0.000000012 α 3.427659042
64 RY*(46)Cr1 2022 0.000001496 α 2.464127471
65 RY*(47)Cr1 2023 0.000000000 α 3.591957636
66 CR(1)Cr1 2024 1.000000000 β -215.649115706
67 CR(2)Cr1 2025 0.999999773 β -24.552165477
68 CR(3)Cr1 2026 0.999940386 β -2.770426194
69 CR(4)Cr1 2027 0.999999817 β -20.858890627
70 CR(5)Cr1 2028 0.999945622 β -1.731941606
71 CR(6)Cr1 2029 0.999999584 β -20.850838792
72 CR(7)Cr1 2030 0.999987907 β -1.693526717
73 CR(8)Cr1 2031 0.999999817 β -20.858890627
74 CR(9)Cr1 2032 0.999945622 β -1.731941606
75 LP(1)Cr1 2033 1.000000000 β -0.164127688
76 LP(2)Cr1 2034 1.000000000 β -0.136153781
77 LP(3)Cr1 2035 0.000054379 β 1.696762395
78 LP(4)Cr1 2036 0.000059617 β 0.170434421
79 LP*(5)Cr1 2037 0.000054379 β 1.696762395
80 LP*(6)Cr1 2038 -0.000000000 β 68.640620381
81 LP*(7)Cr1 2039 0.000000000 β 92.966330560
82 LP*(8)Cr1 2040 0.000000000 β 649.245654474
83 LP*(9)Cr1 2041 0.000000015 β 0.163832555
84 RY*(1)Cr1 2042 0.000000156 β 8.760646019
85 RY*(2)Cr1 2043 0.000000000 β 4.090405195
86 RY*(3)Cr1 2044 0.000000000 β 15.579064106
87 RY*(4)Cr1 2045 0.000000001 β 8.744024279
88 RY*(5)Cr1 2046 0.000006156 β 0.562329668
89 RY*(6)Cr1 2047 0.000000611 β 8.769321223
90 RY*(7)Cr1 2048 0.000000001 β 4.107779311
91 RY*(8)Cr1 2049 0.000000000 β 15.593096692
92 RY*(9)Cr1 2050 0.000000013 β 8.757019803
93 RY*(10)Cr1 2051 0.000000004 β 1.390770133
94 RY*(11)Cr1 2052 0.000000156 β 8.760708115
95 RY*(12)Cr1 2053 0.000000000 β 4.090406311
96 RY*(13)Cr1 2054 0.000000000 β 15.579064068
97 RY*(14)Cr1 2055 0.000000001 β 8.744026254
98 RY*(15)Cr1 2056 0.000000000 β 0.015774777
99 RY*(16)Cr1 2057 0.000000000 β 0.297373247
100 RY*(17)Cr1 2058 0.000000000 β 1.207690634
101 RY*(18)Cr1 2059 0.000000000 β 4.740458552
102 RY*(19)Cr1 2060 0.000000000 β 0.273057763
103 RY*(20)Cr1 2061 -0.000000000 β 1.175297039
104 RY*(21)Cr1 2062 0.000000000 β 4.708916850
105 RY*(22)Cr1 2063 0.000000000 β 0.015774777
106 RY*(23)Cr1 2064 0.000000000 β 0.297373247
107 RY*(24)Cr1 2065 0.000000000 β 1.207690634
108 RY*(25)Cr1 2066 0.000000000 β 4.740458552
109 RY*(26)Cr1 2067 0.000000026 β 4.517052577
110 RY*(27)Cr1 2068 0.000000002 β 0.232082113
111 RY*(28)Cr1 2069 0.000000011 β 1.178712634
112 RY*(29)Cr1 2070 0.000000022 β 4.701567526
113 RY*(30)Cr1 2071 0.000000000 β 0.031068469
114 RY*(31)Cr1 2072 0.000000001 β 0.278074598
115 RY*(32)Cr1 2073 0.000000004 β 1.193329735
116 RY*(33)Cr1 2074 0.000000007 β 4.718427411
117 RY*(34)Cr1 2075 0.000000005 β 2.532990389
118 RY*(35)Cr1 2076 0.000000002 β 3.540844476
119 RY*(36)Cr1 2077 0.000000001 β 1.577559637
120 RY*(37)Cr1 2078 0.000000016 β 3.835882948
121 RY*(38)Cr1 2079 0.000002106 β 2.560235068
122 RY*(39)Cr1 2080 0.000000042 β 3.650926144
123 RY*(40)Cr1 2081 0.000000137 β 17.812132614
124 RY*(41)Cr1 2082 0.000000014 β 3.732455727
125 RY*(42)Cr1 2083 0.000000000 β 2.546991616
126 RY*(43)Cr1 2084 0.000000000 β 3.640712111
127 RY*(44)Cr1 2085 0.000000007 β 2.225837277
128 RY*(45)Cr1 2086 0.000000002 β 3.557846011
129 RY*(46)Cr1 2087 0.000003510 β 2.560226316
130 RY*(47)Cr1 2088 0.000000070 β 3.650758880

Quote

THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES"