WebMO Job Summary

33544: Mn (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 Mn(4)
Symmetry OH
Basis 6-311+G(2d,p)
UB3LYP Energy -1150.89417704 Hartree
Dipole Moment 0.0000 Debye
Server class (34149)
CPU time 3.3 sec

Partial Charges

Atom Symbol Charge
1 Mn -0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 1 α -235.35753
2 A1G 1 α -27.19261
3 T1U 1 α -23.29483
4 T1U 1 α -23.27043
5 T1U 1 α -23.27043
6 - 1 α -3.13634
7 T1U 1 α -2.04194
8 T1U 1 α -1.99014
9 T1U 1 α -1.99014
10 - 1 α -0.23765
11 - 1 α -0.23145
12 - 1 α -0.23145
13 - 1 α -0.21064
14 - 1 α -0.18239
15 - 0 α -0.12123
16 - 0 α -0.01713
17 - 0 α -0.01074
18 - 0 α -0.01074
19 - 0 α 0.00976
20 - 0 α 0.16837
21 - 0 α 0.18147
22 - 0 α 0.1921
23 - 0 α 0.1921
24 - 0 α 0.22493
25 - 0 α 0.22664
26 - 0 α 0.22664
27 - 0 α 0.2325
28 - 0 α 0.23601
29 - 0 α 1.26406
30 T2G 0 α 1.26843
31 T2G 0 α 1.26843
32 - 0 α 1.28256
33 T2G 0 α 1.2977
34 - 0 α 1.39187
35 - 0 α 1.39418
36 - 0 α 1.39418
37 - 0 α 1.39871
38 A2U 0 α 1.40627
39 - 0 α 1.41722
40 - 0 α 1.41722
41 - 0 α 1.46909
42 - 0 α 1.49842
43 - 0 α 1.49842
44 - 0 α 2.47691
45 - 0 α 5.30284
46 - 0 α 5.30438
47 - 0 α 5.30555
48 - 0 α 5.30555
49 T2G 0 α 5.3105
50 T2G 0 α 5.3105
51 - 0 α 5.31096
52 - 0 α 5.33038
53 A2U 0 α 5.33142
54 - 0 α 5.35361
55 - 0 α 5.35361
56 T2G 0 α 5.35538
57 T1U 0 α 7.24206
58 T1U 0 α 7.28557
59 T1U 0 α 7.28557
60 A1G 0 α 23.29705
61 T1U 0 α 30.78404
62 T1U 0 α 30.81994
63 T1U 0 α 30.81994
64 A1G 0 α 134.08495
65 A1G 0 α 713.34476
66 A1G 1 β -235.35932
67 A1G 1 β -27.1296
68 T1U 1 β -23.23441
69 T1U 1 β -23.22288
70 T1U 1 β -23.22288
71 A1G 1 β -2.96981
72 T1U 1 β -1.83532
73 T1U 1 β -1.82709
74 T1U 1 β -1.82709
75 A1G 1 β -0.16372
76 - 1 β -0.11231
77 T1U 0 β -0.02183
78 T1U 0 β -0.0205
79 T1U 0 β -0.0205
80 - 0 β 0.00521
81 A1G 0 β 0.00809
82 - 0 β 0.01271
83 - 0 β 0.01271
84 - 0 β 0.03693
85 A1G 0 β 0.17485
86 T1U 0 β 0.1921
87 T1U 0 β 0.19405
88 T1U 0 β 0.19405
89 - 0 β 0.23468
90 - 0 β 0.25144
91 - 0 β 0.25518
92 - 0 β 0.25518
93 - 0 β 0.26818
94 - 0 β 1.32296
95 EG 0 β 1.34077
96 - 0 β 1.347
97 - 0 β 1.347
98 EG 0 β 1.36877
99 A2U 0 β 1.43507
100 - 0 β 1.43792
101 - 0 β 1.43792
102 - 0 β 1.44293
103 - 0 β 1.45321
104 - 0 β 1.45321
105 - 0 β 1.46029
106 - 0 β 1.54358
107 - 0 β 1.55419
108 - 0 β 1.55419
109 A1G 0 β 2.56688
110 T2G 0 β 5.41851
111 EG 0 β 5.42648
112 T2G 0 β 5.43496
113 T2G 0 β 5.43496
114 A2U 0 β 5.44791
115 - 0 β 5.4497
116 - 0 β 5.4497
117 - 0 β 5.45166
118 EG 0 β 5.46252
119 - 0 β 5.47203
120 - 0 β 5.47203
121 - 0 β 5.47634
122 T1U 0 β 7.36788
123 T1U 0 β 7.38533
124 T1U 0 β 7.38533
125 A1G 0 β 23.39028
126 T1U 0 β 30.87267
127 T1U 0 β 30.89136
128 T1U 0 β 30.89136
129 A1G 0 β 134.11728
130 A1G 0 β 713.34959
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Mn -1.50000  

Natural Population Analysis

Atom Symbol Charge
1 Mn 1.50000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Mn1 Cor(1S) 1.000000000 - -235.357525119
2 Mn1 Cor(2S) 0.999999419 - -27.068673463
3 Mn1 Cor(3S) 0.999977141 - -3.259792783
4 Mn1 Val(4S) 0.003712549 - -0.121145954
5 Mn1 Ryd(5S) 0.000165750 - 0.187870776
6 Mn1 Ryd(6S) 0.000000733 - 3.302184120
7 Mn1 Ryd(7S) 0.000000263 - 21.350319243
8 Mn1 Ryd(9S) -0.000000000 - 146.379403531
9 Mn1 Ryd(8S) -0.000000000 - 26.218038301
10 Mn1 Ryd(10S) 0.000000000 - 675.943748867
11 Mn1 Cor(2p) 0.999999217 - -23.243370471
12 Mn1 Cor(3p) 0.999928631 - -2.093108507
13 Mn1 Val(4p) 0.000047510 - 0.611110639
14 Mn1 Ryd(7p) 0.000000769 - 10.270653574
15 Mn1 Ryd(8p) 0.000000005 - 19.698160354
16 Mn1 Ryd(6p) 0.000000008 - 6.858008686
17 Mn1 Ryd(5p) 0.000000000 - 2.220162736
18 Mn1 Cor(2p) 0.999999692 - -23.219647439
19 Mn1 Cor(3p) 0.999950984 - -2.040689099
20 Mn1 Val(4p) 0.000020321 - 0.640218157
21 Mn1 Ryd(7p) 0.000000285 - 10.309452194
22 Mn1 Ryd(8p) 0.000000002 - 19.730555209
23 Mn1 Ryd(6p) 0.000000001 - 6.877555108
24 Mn1 Ryd(5p) 0.000000000 - 2.226368020
25 Mn1 Cor(2p) 0.999999692 - -23.219647439
26 Mn1 Cor(3p) 0.999950984 - -2.040689100
27 Mn1 Val(4p) 0.000020321 - 0.640218157
28 Mn1 Ryd(7p) 0.000000285 - 10.309452194
29 Mn1 Ryd(8p) 0.000000002 - 19.730555209
30 Mn1 Ryd(6p) 0.000000001 - 6.877555108
31 Mn1 Ryd(5p) 0.000000000 - 2.226368020
32 Mn1 Val(3d) 0.998919951 - -0.230896119
33 Mn1 Ryd(4d) 0.001080000 - 0.282172261
34 Mn1 Ryd(5d) 0.000000048 - 1.365633100
35 Mn1 Ryd(6d) 0.000000001 - 5.157199155
36 Mn1 Val(3d) 0.998919951 - -0.230896118
37 Mn1 Ryd(4d) 0.001080000 - 0.282172261
38 Mn1 Ryd(5d) 0.000000048 - 1.365633099
39 Mn1 Ryd(6d) 0.000000001 - 5.157199155
40 Mn1 Val(3d) 0.999989803 - -0.182388597
41 Mn1 Ryd(4d) 0.000009809 - 0.297435676
42 Mn1 Ryd(5d) 0.000000382 - 1.386998957
43 Mn1 Ryd(6d) 0.000000006 - 5.204648854
44 Mn1 Val(3d) 0.996065727 - -0.230247246
45 Mn1 Ryd(4d) 0.001037840 - 0.282320650
46 Mn1 Ryd(5d) 0.000004341 - 1.365704998
47 Mn1 Ryd(6d) 0.000000203 - 5.157453353
48 Mn1 Val(3d) 0.998390961 - -0.217025994
49 Mn1 Ryd(4d) 0.000643557 - 0.287779236
50 Mn1 Ryd(5d) 0.000001447 - 1.373002783
51 Mn1 Ryd(6d) 0.000000070 - 5.171186622
52 Mn1 Ryd(5f) 0.000000830 - 3.434267797
53 Mn1 Ryd(4f) 0.000000001 - 3.299482707
54 Mn1 Ryd(5f) 0.000008894 - 3.416168766
55 Mn1 Ryd(4f) 0.000000054 - 3.288316982
56 Mn1 Ryd(5f) 0.000012941 - 3.457680433
57 Mn1 Ryd(4f) 0.000000178 - 3.312744352
58 Mn1 Ryd(5f) 0.000027626 - 3.437654562
59 Mn1 Ryd(4f) 0.000000259 - 3.300072049
60 Mn1 Ryd(5f) 0.000000000 - 3.437584516
61 Mn1 Ryd(4f) 0.000000000 - 3.300107656
62 Mn1 Ryd(5f) 0.000014823 - 3.414236279
63 Mn1 Ryd(4f) 0.000000090 - 3.286792531
64 Mn1 Ryd(5f) 0.000015514 - 3.414241926
65 Mn1 Ryd(4f) 0.000000083 - 3.286810405

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Mn1 s(100.00%) 1.000000000 α -235.357525119
2 CR(2)Mn1 s(100.00%) 0.999999419 α -27.068673463
3 CR(3)Mn1 s(100.00%) 0.999977141 α -3.259792783
4 CR(4)Mn1 s(0.00%)p1.00(100.00%) 0.999999217 α -23.243370471
5 CR(5)Mn1 s(0.00%)p1.00(100.00%) 0.999928631 α -2.093108507
6 CR(6)Mn1 s(0.00%)p1.00(100.00%) 0.999999692 α -23.219647439
7 CR(7)Mn1 s(0.00%)p1.00(100.00%) 0.999950984 α -2.040689099
8 CR(8)Mn1 s(0.00%)p1.00(100.00%) 0.999999692 α -23.219647439
9 CR(9)Mn1 s(0.00%)p1.00(100.00%) 0.999950984 α -2.040689100
10 LP(1)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.231454937
11 LP(2)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.231454935
12 LP(3)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.182394959
13 LP(4)Mn1 s(0.29%)p0.00(0.00%)d99.99(99.71%) 1.000000000 α -0.231198881
14 LP(5)Mn1 s(0.10%)p0.00(0.00%)d99.99(99.90%) 1.000000000 α -0.217462792
15 LP*(6)Mn1 s(0.00%)p1.00(66.60%)d0.00(0.00%) 0.000071369 α 1.679152795
16 LP*(7)Mn1 s(0.00%)p1.00(41.45%)d0.00(0.00%) 0.000049018 α 2.475938946
17 LP*(8)Mn1 s(0.00%)p1.00(41.45%)d0.00(0.00%) 0.000049018 α 2.475938847
18 LP*(9)Mn1 s(0.26%)p0.00(0.00%)d99.99(99.74%) 0.000010526 α 0.337156561
19 RY*(1)Mn1 s(100.00%) -0.000000000 α 146.379403531
20 RY*(2)Mn1 s(100.00%) -0.000000000 α 26.218038301
21 RY*(3)Mn1 s(100.00%) 0.000000000 α 675.943748867
22 RY*(4)Mn1 s(99.63%)p0.00(0.00%)d0.00(0.37%) 0.000000000 α -0.120686266
23 RY*(5)Mn1 s(0.00%)p1.00(99.99%)d0.00(0.00%) 0.000000744 α 10.250396485
24 RY*(6)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 α 19.710015854
25 RY*(7)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 α 6.836622924
26 RY*(8)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 α 2.219650735
27 RY*(9)Mn1 s(99.98%)p0.00(0.00%)d0.00(0.02%) 0.000002437 α 0.187926525
28 RY*(10)Mn1 s(0.00%)p1.00(99.99%)d0.00(0.00%) 0.000000275 α 10.317673271
29 RY*(11)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 α 19.723974658
30 RY*(12)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 α 6.884588488
31 RY*(13)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 α 2.226683012
32 RY*(14)Mn1 s(0.00%)p1.00(54.43%)d0.00(0.00%) 0.000000025 α 1.917249333
33 RY*(15)Mn1 s(0.00%)p1.00(99.99%)d0.00(0.00%) 0.000000275 α 10.317672518
34 RY*(16)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 α 19.723975444
35 RY*(17)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 α 6.884587773
36 RY*(18)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 α 2.226682970
37 RY*(19)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.282727578
38 RY*(20)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.365636574
39 RY*(21)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 5.157199182
40 RY*(22)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.282727578
41 RY*(23)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.365636574
42 RY*(24)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 5.157199182
43 RY*(25)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.297440383
44 RY*(26)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.387000520
45 RY*(27)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 5.204648946
46 RY*(28)Mn1 s(99.74%)p0.00(0.00%)d0.00(0.26%) 0.000000236 α 21.296056720
47 RY*(29)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000004337 α 1.365704150
48 RY*(30)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000197 α 5.157420859
49 RY*(31)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000003502 α 0.288114494
50 RY*(32)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000001446 α 1.373002694
51 RY*(33)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000066 α 5.171185727
52 RY*(34)Mn1 s(0.00%)p1.00(3.92%)d0.00(0.00%) 0.000000002 α 3.324211944
53 RY*(35)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.301812470
54 RY*(36)Mn1 s(0.00%)p1.00(15.76%)d0.00(0.00%) 0.000000016 α 2.972584241
55 RY*(37)Mn1 s(0.00%)p1.00(0.08%)d0.00(0.00%) 0.000000001 α 3.239294087
56 RY*(38)Mn1 s(0.00%)p1.00(38.91%)d0.00(0.00%) 0.000000018 α 2.360395384
57 RY*(39)Mn1 s(0.00%)p1.00(0.32%)d0.00(0.00%) 0.000000001 α 3.127635253
58 RY*(40)Mn1 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000694 α 3.302182796
59 RY*(41)Mn1 s(0.00%)p1.00(0.22%)d0.00(0.00%) 0.000000004 α 3.083494505
60 RY*(42)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.437584516
61 RY*(43)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.300107656
62 RY*(44)Mn1 s(0.00%)p1.00(17.50%)d0.00(0.00%) 0.000000018 α 2.933056213
63 RY*(45)Mn1 s(0.00%)p1.00(0.08%)d0.00(0.00%) 0.000000002 α 3.222837213
64 RY*(46)Mn1 s(0.00%)p1.00(19.26%)d0.00(0.00%) 0.000000010 α 2.941689776
65 RY*(47)Mn1 s(0.00%)p1.00(0.07%)d0.00(0.00%) 0.000000003 α 3.197047017
66 CR(1)Mn1 s(100.00%) 1.000000000 β -235.359313595
67 CR(2)Mn1 s(100.00%) 0.999999622 β -27.010728313
68 CR(3)Mn1 s(100.00%) 0.999983374 β -3.088579096
69 CR(4)Mn1 s(0.00%)p1.00(100.00%) 0.999999614 β -23.187277951
70 CR(5)Mn1 s(0.00%)p1.00(100.00%) 0.999978899 β -1.882361026
71 CR(6)Mn1 s(0.00%)p1.00(100.00%) 0.999999537 β -23.175518149
72 CR(7)Mn1 s(0.00%)p1.00(100.00%) 0.999931496 β -1.874186811
73 CR(8)Mn1 s(0.00%)p1.00(100.00%) 0.999999537 β -23.175518149
74 CR(9)Mn1 s(0.00%)p1.00(100.00%) 0.999931496 β -1.874186812
75 LP(1)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 β -0.163762444
76 LP(2)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 β -0.112307728
77 LP(3)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000068504 β 1.774699272
78 LP(4)Mn1 s(0.29%)p0.00(0.00%)d99.99(99.71%) 0.000068504 β 1.774699213
79 LP(5)Mn1 s(0.10%)p0.00(0.00%)d99.99(99.90%) 0.000021119 β 1.781259595
80 LP*(6)Mn1 s(0.00%)p1.00(66.60%)d0.00(0.00%) -0.000000000 β 146.407120856
81 LP*(7)Mn1 s(0.00%)p1.00(41.45%)d0.00(0.00%) 0.000000000 β 26.223747567
82 LP*(8)Mn1 s(0.00%)p1.00(41.45%)d0.00(0.00%) 0.000000000 β 675.953624272
83 LP*(9)Mn1 s(0.26%)p0.00(0.00%)d99.99(99.74%) 0.000002436 β 0.206436840
84 RY*(1)Mn1 s(100.00%) 0.000000344 β 10.408263906
85 RY*(2)Mn1 s(100.00%) 0.000000000 β 19.759538085
86 RY*(3)Mn1 s(100.00%) 0.000000000 β 6.820610862
87 RY*(4)Mn1 s(99.63%)p0.00(0.00%)d0.00(0.37%) 0.000000000 β 2.230355452
88 RY*(5)Mn1 s(0.00%)p1.00(99.99%)d0.00(0.00%) 0.000000694 β 3.373751208
89 RY*(6)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000434 β 10.393391584
90 RY*(7)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 β 19.788322030
91 RY*(8)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 β 6.916905500
92 RY*(9)Mn1 s(99.98%)p0.00(0.00%)d0.00(0.02%) 0.000000000 β 2.232232387
93 RY*(10)Mn1 s(0.00%)p1.00(99.99%)d0.00(0.00%) 0.000000262 β 21.442283048
94 RY*(11)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000434 β 10.393391692
95 RY*(12)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 β 19.788322020
96 RY*(13)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 β 6.916905242
97 RY*(14)Mn1 s(0.00%)p1.00(54.43%)d0.00(0.00%) 0.000000000 β 2.232232386
98 RY*(15)Mn1 s(0.00%)p1.00(99.99%)d0.00(0.00%) 0.000000000 β 0.030103652
99 RY*(16)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 β 0.316223940
100 RY*(17)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 β 1.409146160
101 RY*(18)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 β 5.294374196
102 RY*(19)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.030103651
103 RY*(20)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.316223939
104 RY*(21)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.409146159
105 RY*(22)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 5.294374195
106 RY*(23)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.305534016
107 RY*(24)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.395706295
108 RY*(25)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 5.274910230
109 RY*(26)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000007922 β 0.030675355
110 RY*(27)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000001527 β 0.316643882
111 RY*(28)Mn1 s(99.74%)p0.00(0.00%)d0.00(0.26%) 0.000000716 β 1.409818298
112 RY*(29)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000043 β 5.294835439
113 RY*(30)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000002641 β 0.050010831
114 RY*(31)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000509 β 0.324321491
115 RY*(32)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000239 β 1.420127720
116 RY*(33)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000014 β 5.313801228
117 RY*(34)Mn1 s(0.00%)p1.00(3.92%)d0.00(0.00%) 0.000000011 β 2.454223020
118 RY*(35)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000010 β 3.460362588
119 RY*(36)Mn1 s(0.00%)p1.00(15.76%)d0.00(0.00%) 0.000000011 β 3.157827099
120 RY*(37)Mn1 s(0.00%)p1.00(0.08%)d0.00(0.00%) 0.000000000 β 3.290581800
121 RY*(38)Mn1 s(0.00%)p1.00(38.91%)d0.00(0.00%) 0.000000007 β 2.351308188
122 RY*(39)Mn1 s(0.00%)p1.00(0.32%)d0.00(0.00%) 0.000000018 β 3.607113434
123 RY*(40)Mn1 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.337314482
124 RY*(41)Mn1 s(0.00%)p1.00(0.22%)d0.00(0.00%) 0.000000008 β 3.459567827
125 RY*(42)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.547905375
126 RY*(43)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.335079042
127 RY*(44)Mn1 s(0.00%)p1.00(17.50%)d0.00(0.00%) 0.000000012 β 3.092587457
128 RY*(45)Mn1 s(0.00%)p1.00(0.08%)d0.00(0.00%) 0.000000000 β 3.244509619
129 RY*(46)Mn1 s(0.00%)p1.00(19.26%)d0.00(0.00%) 0.000000003 β 3.436740759
130 RY*(47)Mn1 s(0.00%)p1.00(0.07%)d0.00(0.00%) 0.000000000 β 3.316305323

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Mn1 2349 1.000000000 α -235.357525119
2 CR(2)Mn1 2350 0.999999419 α -27.068673463
3 CR(3)Mn1 2351 0.999977141 α -3.259792783
4 CR(4)Mn1 2352 0.999999217 α -23.243370471
5 CR(5)Mn1 2353 0.999928631 α -2.093108507
6 CR(6)Mn1 2354 0.999999692 α -23.219647439
7 CR(7)Mn1 2355 0.999950984 α -2.040689099
8 CR(8)Mn1 2356 0.999999692 α -23.219647439
9 CR(9)Mn1 2357 0.999950984 α -2.040689100
10 LP(1)Mn1 2358 1.000000000 α -0.231454937
11 LP(2)Mn1 2359 1.000000000 α -0.231454935
12 LP(3)Mn1 2360 1.000000000 α -0.182394959
13 LP(4)Mn1 2361 1.000000000 α -0.231198881
14 LP(5)Mn1 2362 1.000000000 α -0.217462792
15 LP*(6)Mn1 2363 0.000071369 α 1.679152795
16 LP*(7)Mn1 2364 0.000049018 α 2.475938946
17 LP*(8)Mn1 2365 0.000049018 α 2.475938847
18 LP*(9)Mn1 2366 0.000010526 α 0.337156561
19 RY*(1)Mn1 2367 -0.000000000 α 146.379403531
20 RY*(2)Mn1 2368 -0.000000000 α 26.218038301
21 RY*(3)Mn1 2369 0.000000000 α 675.943748867
22 RY*(4)Mn1 2370 0.000000000 α -0.120686266
23 RY*(5)Mn1 2371 0.000000744 α 10.250396485
24 RY*(6)Mn1 2372 0.000000001 α 19.710015854
25 RY*(7)Mn1 2373 0.000000001 α 6.836622924
26 RY*(8)Mn1 2374 0.000000000 α 2.219650735
27 RY*(9)Mn1 2375 0.000002437 α 0.187926525
28 RY*(10)Mn1 2376 0.000000275 α 10.317673271
29 RY*(11)Mn1 2377 0.000000000 α 19.723974658
30 RY*(12)Mn1 2378 0.000000000 α 6.884588488
31 RY*(13)Mn1 2379 0.000000000 α 2.226683012
32 RY*(14)Mn1 2380 0.000000025 α 1.917249333
33 RY*(15)Mn1 2381 0.000000275 α 10.317672518
34 RY*(16)Mn1 2382 0.000000000 α 19.723975444
35 RY*(17)Mn1 2383 0.000000000 α 6.884587773
36 RY*(18)Mn1 2384 0.000000000 α 2.226682970
37 RY*(19)Mn1 2385 0.000000000 α 0.282727578
38 RY*(20)Mn1 2386 0.000000000 α 1.365636574
39 RY*(21)Mn1 2387 0.000000000 α 5.157199182
40 RY*(22)Mn1 2388 -0.000000000 α 0.282727578
41 RY*(23)Mn1 2389 -0.000000000 α 1.365636574
42 RY*(24)Mn1 2390 -0.000000000 α 5.157199182
43 RY*(25)Mn1 2391 -0.000000000 α 0.297440383
44 RY*(26)Mn1 2392 -0.000000000 α 1.387000520
45 RY*(27)Mn1 2393 -0.000000000 α 5.204648946
46 RY*(28)Mn1 2394 0.000000236 α 21.296056720
47 RY*(29)Mn1 2395 0.000004337 α 1.365704150
48 RY*(30)Mn1 2396 0.000000197 α 5.157420859
49 RY*(31)Mn1 2397 0.000003502 α 0.288114494
50 RY*(32)Mn1 2398 0.000001446 α 1.373002694
51 RY*(33)Mn1 2399 0.000000066 α 5.171185727
52 RY*(34)Mn1 2400 0.000000002 α 3.324211944
53 RY*(35)Mn1 2401 0.000000000 α 3.301812470
54 RY*(36)Mn1 2402 0.000000016 α 2.972584241
55 RY*(37)Mn1 2403 0.000000001 α 3.239294087
56 RY*(38)Mn1 2404 0.000000018 α 2.360395384
57 RY*(39)Mn1 2405 0.000000001 α 3.127635253
58 RY*(40)Mn1 2406 0.000000694 α 3.302182796
59 RY*(41)Mn1 2407 0.000000004 α 3.083494505
60 RY*(42)Mn1 2408 0.000000000 α 3.437584516
61 RY*(43)Mn1 2409 0.000000000 α 3.300107656
62 RY*(44)Mn1 2410 0.000000018 α 2.933056213
63 RY*(45)Mn1 2411 0.000000002 α 3.222837213
64 RY*(46)Mn1 2412 0.000000010 α 2.941689776
65 RY*(47)Mn1 2413 0.000000003 α 3.197047017
66 CR(1)Mn1 2414 1.000000000 β -235.359313595
67 CR(2)Mn1 2415 0.999999622 β -27.010728313
68 CR(3)Mn1 2416 0.999983374 β -3.088579096
69 CR(4)Mn1 2417 0.999999614 β -23.187277951
70 CR(5)Mn1 2418 0.999978899 β -1.882361026
71 CR(6)Mn1 2419 0.999999537 β -23.175518149
72 CR(7)Mn1 2420 0.999931496 β -1.874186811
73 CR(8)Mn1 2421 0.999999537 β -23.175518149
74 CR(9)Mn1 2422 0.999931496 β -1.874186812
75 LP(1)Mn1 2423 1.000000000 β -0.163762444
76 LP(2)Mn1 2424 1.000000000 β -0.112307728
77 LP(3)Mn1 2425 0.000068504 β 1.774699272
78 LP(4)Mn1 2426 0.000068504 β 1.774699213
79 LP(5)Mn1 2427 0.000021119 β 1.781259595
80 LP*(6)Mn1 2428 -0.000000000 β 146.407120856
81 LP*(7)Mn1 2429 0.000000000 β 26.223747567
82 LP*(8)Mn1 2430 0.000000000 β 675.953624272
83 LP*(9)Mn1 2431 0.000002436 β 0.206436840
84 RY*(1)Mn1 2432 0.000000344 β 10.408263906
85 RY*(2)Mn1 2433 0.000000000 β 19.759538085
86 RY*(3)Mn1 2434 0.000000000 β 6.820610862
87 RY*(4)Mn1 2435 0.000000000 β 2.230355452
88 RY*(5)Mn1 2436 0.000000694 β 3.373751208
89 RY*(6)Mn1 2437 0.000000434 β 10.393391584
90 RY*(7)Mn1 2438 0.000000000 β 19.788322030
91 RY*(8)Mn1 2439 0.000000000 β 6.916905500
92 RY*(9)Mn1 2440 0.000000000 β 2.232232387
93 RY*(10)Mn1 2441 0.000000262 β 21.442283048
94 RY*(11)Mn1 2442 0.000000434 β 10.393391692
95 RY*(12)Mn1 2443 0.000000000 β 19.788322020
96 RY*(13)Mn1 2444 0.000000000 β 6.916905242
97 RY*(14)Mn1 2445 0.000000000 β 2.232232386
98 RY*(15)Mn1 2446 0.000000000 β 0.030103652
99 RY*(16)Mn1 2447 0.000000000 β 0.316223940
100 RY*(17)Mn1 2448 0.000000000 β 1.409146160
101 RY*(18)Mn1 2449 0.000000000 β 5.294374196
102 RY*(19)Mn1 2450 0.000000000 β 0.030103651
103 RY*(20)Mn1 2451 0.000000000 β 0.316223939
104 RY*(21)Mn1 2452 0.000000000 β 1.409146159
105 RY*(22)Mn1 2453 0.000000000 β 5.294374195
106 RY*(23)Mn1 2454 0.000000000 β 0.305534016
107 RY*(24)Mn1 2455 0.000000000 β 1.395706295
108 RY*(25)Mn1 2456 0.000000000 β 5.274910230
109 RY*(26)Mn1 2457 0.000007922 β 0.030675355
110 RY*(27)Mn1 2458 0.000001527 β 0.316643882
111 RY*(28)Mn1 2459 0.000000716 β 1.409818298
112 RY*(29)Mn1 2460 0.000000043 β 5.294835439
113 RY*(30)Mn1 2461 0.000002641 β 0.050010831
114 RY*(31)Mn1 2462 0.000000509 β 0.324321491
115 RY*(32)Mn1 2463 0.000000239 β 1.420127720
116 RY*(33)Mn1 2464 0.000000014 β 5.313801228
117 RY*(34)Mn1 2465 0.000000011 β 2.454223020
118 RY*(35)Mn1 2466 0.000000010 β 3.460362588
119 RY*(36)Mn1 2467 0.000000011 β 3.157827099
120 RY*(37)Mn1 2468 0.000000000 β 3.290581800
121 RY*(38)Mn1 2469 0.000000007 β 2.351308188
122 RY*(39)Mn1 2470 0.000000018 β 3.607113434
123 RY*(40)Mn1 2471 0.000000000 β 3.337314482
124 RY*(41)Mn1 2472 0.000000008 β 3.459567827
125 RY*(42)Mn1 2473 0.000000000 β 3.547905375
126 RY*(43)Mn1 2474 0.000000000 β 3.335079042
127 RY*(44)Mn1 2475 0.000000012 β 3.092587457
128 RY*(45)Mn1 2476 0.000000000 β 3.244509619
129 RY*(46)Mn1 2477 0.000000003 β 3.436740759
130 RY*(47)Mn1 2478 0.000000000 β 3.316305323

Quote

We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill