WebMO Job Summary

107134: C7H9ON 4-aminoanisole, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C7H9NO
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -402.12143711 Hartree
Dipole Moment 1.8133 Debye
Server class (107890)
CPU time 34.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.8573189 0.16202271840
b 0.9844784 0.03283866467
c 0.8236142 0.02747281254

Partial Charges

Atom Symbol Charge
1 C -0.210091  
2 O -0.513676  
3 C 0.366737  
4 C -0.199812  
5 C -0.183096  
6 C 0.299054  
7 C -0.174302  
8 C -0.178034  
9 H 0.134229  
10 H 0.117873  
11 N -0.786475  
12 H 0.313783  
13 H 0.314240  
14 H 0.115440  
15 H 0.127075  
16 H 0.164829  
17 H 0.145423  
18 H 0.146802  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.16513
2 - 2 - -14.33264
3 - 2 - -10.23325
4 - 2 - -10.23012
5 - 2 - -10.2156
6 - 2 - -10.18058
7 - 2 - -10.17897
8 - 2 - -10.17867
9 - 2 - -10.17702
10 - 2 - -1.05023
11 - 2 - -0.90772
12 - 2 - -0.82655
13 - 2 - -0.74138
14 - 2 - -0.72994
15 - 2 - -0.67883
16 - 2 - -0.60904
17 - 2 - -0.58019
18 - 2 - -0.52595
19 - 2 - -0.50668
20 - 2 - -0.49314
21 - 2 - -0.45843
22 - 2 - -0.45157
23 - 2 - -0.43926
24 - 2 - -0.41438
25 - 2 - -0.39969
26 - 2 - -0.38714
27 - 2 - -0.37265
28 - 2 - -0.34957
29 - 2 - -0.33328
30 - 2 - -0.31698
31 - 2 - -0.27055
32 - 2 - -0.24187
33 - 2 - -0.18167
34 - 0 - 0.00687
35 - 0 - 0.03491
36 - 0 - 0.08384
37 - 0 - 0.10051
38 - 0 - 0.11556
39 - 0 - 0.12871
40 - 0 - 0.14437
41 - 0 - 0.16047
42 - 0 - 0.17192
43 - 0 - 0.17306
44 - 0 - 0.182
45 - 0 - 0.18571
46 - 0 - 0.21031
47 - 0 - 0.25427
48 - 0 - 0.2754
49 - 0 - 0.33984
50 - 0 - 0.34541
51 - 0 - 0.35634
52 - 0 - 0.36664
53 - 0 - 0.49075
54 - 0 - 0.51209
55 - 0 - 0.52809
56 - 0 - 0.53704
57 - 0 - 0.55828
58 - 0 - 0.56063
59 - 0 - 0.5732
60 - 0 - 0.5946
61 - 0 - 0.6003
62 - 0 - 0.60816
63 - 0 - 0.62156
64 - 0 - 0.6242
65 - 0 - 0.63332
66 - 0 - 0.65855
67 - 0 - 0.67232
68 - 0 - 0.6987
69 - 0 - 0.71625
70 - 0 - 0.74915
71 - 0 - 0.77632
72 - 0 - 0.81213
73 - 0 - 0.84014
74 - 0 - 0.84384
75 - 0 - 0.85258
76 - 0 - 0.86357
77 - 0 - 0.87292
78 - 0 - 0.89459
79 - 0 - 0.90438
80 - 0 - 0.91177
81 - 0 - 0.93954
82 - 0 - 0.94403
83 - 0 - 0.95624
84 - 0 - 1.00402
85 - 0 - 1.00482
86 - 0 - 1.01888
87 - 0 - 1.05209
88 - 0 - 1.06211
89 - 0 - 1.08524
90 - 0 - 1.17185
91 - 0 - 1.181
92 - 0 - 1.19972
93 - 0 - 1.26038
94 - 0 - 1.26536
95 - 0 - 1.30552
96 - 0 - 1.36888
97 - 0 - 1.39972
98 - 0 - 1.41744
99 - 0 - 1.46122
100 - 0 - 1.46567
101 - 0 - 1.47792
102 - 0 - 1.52044
103 - 0 - 1.53501
104 - 0 - 1.54376
105 - 0 - 1.69738
106 - 0 - 1.77035
107 - 0 - 1.80567
108 - 0 - 1.83124
109 - 0 - 1.84674
110 - 0 - 1.88897
111 - 0 - 1.91035
112 - 0 - 1.91351
113 - 0 - 1.9796
114 - 0 - 1.98932
115 - 0 - 2.01115
116 - 0 - 2.04703
117 - 0 - 2.06808
118 - 0 - 2.0977
119 - 0 - 2.10429
120 - 0 - 2.12342
121 - 0 - 2.14579
122 - 0 - 2.18036
123 - 0 - 2.19035
124 - 0 - 2.24759
125 - 0 - 2.26294
126 - 0 - 2.32047
127 - 0 - 2.34509
128 - 0 - 2.36451
129 - 0 - 2.44523
130 - 0 - 2.46491
131 - 0 - 2.47855
132 - 0 - 2.54323
133 - 0 - 2.56031
134 - 0 - 2.6397
135 - 0 - 2.65964
136 - 0 - 2.69129
137 - 0 - 2.70724
138 - 0 - 2.76975
139 - 0 - 2.83459
140 - 0 - 2.89233
141 - 0 - 2.96792
142 - 0 - 2.99833
143 - 0 - 3.19501
144 - 0 - 3.43731
145 - 0 - 3.84099
146 - 0 - 4.06626
147 - 0 - 4.10358
148 - 0 - 4.12452
149 - 0 - 4.22314
150 - 0 - 4.32064
151 - 0 - 4.3577
152 - 0 - 4.47041
153 - 0 - 4.77775
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.31439  
2 O -0.52701  
3 C 0.28485  
4 C -0.30274  
5 C -0.26631  
6 C 0.14371  
7 C -0.26562  
8 C -0.25543  
9 H 0.24474  
10 H 0.23044  
11 N -0.84181  
12 H 0.39083  
13 H 0.39113  
14 H 0.22876  
15 H 0.23635  
16 H 0.22570  
17 H 0.19796  
18 H 0.19883  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999438041 - -10.123563272
2 C1 Val(2S) 1.096109111 - -0.270623006
3 C1 Ryd(3S) 0.001489944 - 1.152980527
4 C1 Ryd(4S) 0.000025807 - 4.190399181
5 C1 Val(2p) 1.019437679 - -0.083830728
6 C1 Ryd(3p) 0.002309682 - 0.731835354
7 C1 Val(2p) 0.963196723 - -0.071869282
8 C1 Ryd(3p) 0.003395590 - 0.573447460
9 C1 Val(2p) 1.222029430 - -0.092791963
10 C1 Ryd(3p) 0.000261816 - 0.596639853
11 C1 Ryd(3d) 0.001758398 - 2.181859195
12 C1 Ryd(3d) 0.000622082 - 1.776216960
13 C1 Ryd(3d) 0.001918105 - 2.175352999
14 C1 Ryd(3d) 0.001321029 - 2.036410978
15 C1 Ryd(3d) 0.001073575 - 2.105204584
16 O2 Cor(1S) 1.999748537 - -18.956765690
17 O2 Val(2S) 1.590347198 - -0.846975003
18 O2 Ryd(3S) 0.000776841 - 2.092900977
19 O2 Ryd(4S) 0.000059299 - 3.628607455
20 O2 Val(2p) 1.394312396 - -0.283747434
21 O2 Ryd(3p) 0.001125274 - 1.337965225
22 O2 Val(2p) 1.679363554 - -0.304295180
23 O2 Ryd(3p) 0.001983970 - 1.295494025
24 O2 Val(2p) 1.851591880 - -0.290541534
25 O2 Ryd(3p) 0.002347954 - 1.066136491
26 O2 Ryd(3d) 0.001294392 - 2.514965365
27 O2 Ryd(3d) 0.000509304 - 2.007263965
28 O2 Ryd(3d) 0.001486348 - 1.908282001
29 O2 Ryd(3d) 0.001291921 - 2.498727574
30 O2 Ryd(3d) 0.000769302 - 2.299087545
31 C3 Cor(1S) 1.998760310 - -10.093924178
32 C3 Val(2S) 0.827647961 - -0.118340312
33 C3 Ryd(3S) 0.001251642 - 1.239402813
34 C3 Ryd(4S) 0.000119782 - 3.882242610
35 C3 Val(2p) 0.769964733 - -0.003514350
36 C3 Ryd(3p) 0.006567540 - 1.007370298
37 C3 Val(2p) 1.074641166 - -0.028191291
38 C3 Ryd(3p) 0.006788178 - 0.958236982
39 C3 Val(2p) 1.022425735 - -0.095861005
40 C3 Ryd(3p) 0.000833846 - 0.666958647
41 C3 Ryd(3d) 0.001458298 - 2.541764525
42 C3 Ryd(3d) 0.001999065 - 1.967937481
43 C3 Ryd(3d) 0.000667201 - 1.940724316
44 C3 Ryd(3d) 0.001539189 - 2.433596957
45 C3 Ryd(3d) 0.000480677 - 2.375033847
46 C4 Cor(1S) 1.999027413 - -10.032855227
47 C4 Val(2S) 0.954824189 - -0.155861748
48 C4 Ryd(3S) 0.000619535 - 1.219775287
49 C4 Ryd(4S) 0.000056513 - 4.041848909
50 C4 Val(2p) 1.119779658 - -0.038703399
51 C4 Ryd(3p) 0.003681299 - 0.941630626
52 C4 Val(2p) 1.153829000 - -0.042905534
53 C4 Ryd(3p) 0.004137071 - 1.039626552
54 C4 Val(2p) 1.063242059 - -0.096990326
55 C4 Ryd(3p) 0.000759212 - 0.642817839
56 C4 Ryd(3d) 0.000813442 - 2.417963337
57 C4 Ryd(3d) 0.000514783 - 1.900045471
58 C4 Ryd(3d) 0.000454653 - 1.876933705
59 C4 Ryd(3d) 0.000543895 - 2.466762992
60 C4 Ryd(3d) 0.000460337 - 2.331924035
61 C5 Cor(1S) 1.999037816 - -10.030849249
62 C5 Val(2S) 0.946969015 - -0.149883886
63 C5 Ryd(3S) 0.000691451 - 1.260992749
64 C5 Ryd(4S) 0.000047470 - 3.997718699
65 C5 Val(2p) 1.078336713 - -0.028835951
66 C5 Ryd(3p) 0.004138509 - 0.798870216
67 C5 Val(2p) 1.167691139 - -0.041538421
68 C5 Ryd(3p) 0.004630667 - 1.099299057
69 C5 Val(2p) 1.061289574 - -0.093680169
70 C5 Ryd(3p) 0.000765704 - 0.638376574
71 C5 Ryd(3d) 0.000748542 - 2.396242587
72 C5 Ryd(3d) 0.000525011 - 1.940353135
73 C5 Ryd(3d) 0.000343012 - 1.840602380
74 C5 Ryd(3d) 0.000643391 - 2.428764464
75 C5 Ryd(3d) 0.000448773 - 2.328648923
76 C6 Cor(1S) 1.998956558 - -10.071314209
77 C6 Val(2S) 0.841425754 - -0.118228219
78 C6 Ryd(3S) 0.001036466 - 1.042074285
79 C6 Ryd(4S) 0.000090319 - 4.096741868
80 C6 Val(2p) 0.909179096 - -0.017942278
81 C6 Ryd(3p) 0.005493240 - 1.026816740
82 C6 Val(2p) 1.089531805 - -0.035151371
83 C6 Ryd(3p) 0.004300541 - 0.914489342
84 C6 Val(2p) 1.000395239 - -0.088697263
85 C6 Ryd(3p) 0.001191326 - 0.680790808
86 C6 Ryd(3d) 0.000882866 - 2.477417327
87 C6 Ryd(3d) 0.001708759 - 1.950485839
88 C6 Ryd(3d) 0.000583729 - 1.933062728
89 C6 Ryd(3d) 0.001100113 - 2.441107509
90 C6 Ryd(3d) 0.000411204 - 2.334179214
91 C7 Cor(1S) 1.999033087 - -10.031155289
92 C7 Val(2S) 0.950282648 - -0.151170649
93 C7 Ryd(3S) 0.000567157 - 1.272560516
94 C7 Ryd(4S) 0.000048369 - 3.982524532
95 C7 Val(2p) 1.116737833 - -0.034780466
96 C7 Ryd(3p) 0.004212021 - 0.893811415
97 C7 Val(2p) 1.134008100 - -0.036213487
98 C7 Ryd(3p) 0.004285746 - 1.003721904
99 C7 Val(2p) 1.053073796 - -0.093538319
100 C7 Ryd(3p) 0.000629970 - 0.638399631
101 C7 Ryd(3d) 0.000835946 - 2.406366668
102 C7 Ryd(3d) 0.000499676 - 1.906009972
103 C7 Ryd(3d) 0.000390733 - 1.875241258
104 C7 Ryd(3d) 0.000564193 - 2.418880071
105 C7 Ryd(3d) 0.000449586 - 2.329482684
106 C8 Cor(1S) 1.999039536 - -10.028957511
107 C8 Val(2S) 0.958007870 - -0.153008584
108 C8 Ryd(3S) 0.000804966 - 1.235879296
109 C8 Ryd(4S) 0.000050442 - 4.028444398
110 C8 Val(2p) 1.082919336 - -0.025426264
111 C8 Ryd(3p) 0.004901980 - 0.809971358
112 C8 Val(2p) 1.176022050 - -0.042156110
113 C8 Ryd(3p) 0.004842552 - 1.096666831
114 C8 Val(2p) 1.025362188 - -0.089952168
115 C8 Ryd(3p) 0.000681437 - 0.637862379
116 C8 Ryd(3d) 0.000805592 - 2.415864296
117 C8 Ryd(3d) 0.000583094 - 1.944056612
118 C8 Ryd(3d) 0.000380398 - 1.840749294
119 C8 Ryd(3d) 0.000573783 - 2.425025898
120 C8 Ryd(3d) 0.000454864 - 2.335294896
121 H9 Val(1S) 0.754017832 - 0.107008159
122 H9 Ryd(2S) 0.001244641 - 0.588086594
123 H10 Val(1S) 0.768537440 - 0.092259848
124 H10 Ryd(2S) 0.001021784 - 0.581721083
125 N11 Cor(1S) 1.999529142 - -14.177104770
126 N11 Val(2S) 1.370022133 - -0.543499303
127 N11 Ryd(3S) 0.000113384 - 1.541638593
128 N11 Ryd(4S) 0.000013586 - 3.714573253
129 N11 Val(2p) 1.310028257 - -0.188533632
130 N11 Ryd(3p) 0.002398927 - 0.793631480
131 N11 Val(2p) 1.385809784 - -0.191884711
132 N11 Ryd(3p) 0.001926404 - 0.997817976
133 N11 Val(2p) 1.763797325 - -0.226823576
134 N11 Ryd(3p) 0.003667945 - 0.782622971
135 N11 Ryd(3d) 0.000407259 - 2.212938847
136 N11 Ryd(3d) 0.001156849 - 1.944476179
137 N11 Ryd(3d) 0.001253341 - 2.143261439
138 N11 Ryd(3d) 0.000513369 - 2.341702650
139 N11 Ryd(3d) 0.001170640 - 2.055071317
140 H12 Val(1S) 0.607817278 - 0.132034377
141 H12 Ryd(2S) 0.001354808 - 0.597455582
142 H13 Val(1S) 0.607515614 - 0.132055914
143 H13 Ryd(2S) 0.001355653 - 0.597855075
144 H14 Val(1S) 0.770199486 - 0.090637765
145 H14 Ryd(2S) 0.001037646 - 0.581698674
146 H15 Val(1S) 0.762763749 - 0.094890447
147 H15 Ryd(2S) 0.000886607 - 0.635140115
148 H16 Val(1S) 0.773749108 - 0.081865762
149 H16 Ryd(2S) 0.000555152 - 0.602839156
150 H17 Val(1S) 0.799995803 - 0.058049843
151 H17 Ryd(2S) 0.002039349 - 0.657924626
152 H18 Val(1S) 0.799137549 - 0.058835290
153 H18 Ryd(2S) 0.002035836 - 0.658093263

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(21.25%)p3.69(78.49%)d0.01(0.26%) 0.647155569 - -0.055173329
2 BD(1)O2(C1) 2s(28.40%)p2.52(71.54%)d0.00(0.07%) 1.353724243 - -0.444022035
3 BD(1)C1(H16) 1s(26.03%)p2.84(73.90%)d0.00(0.07%) 1.225208315 - -0.138146485
4 BD(1)H16(C1) 16s(100.00%) 0.773748476 - 0.082385899
5 BD(1)C1(H17) 1s(26.38%)p2.79(73.54%)d0.00(0.07%) 1.217773790 - -0.146650947
6 BD(1)H17(C1) 17s(100.00%) 0.799974213 - 0.060999823
7 BD(1)C1(H18) 1s(26.41%)p2.78(73.52%)d0.00(0.07%) 1.218542347 - -0.146679239
8 BD(1)H18(C1) 18s(100.00%) 0.799116042 - 0.061782098
9 BD(1)O2(C3) 2s(32.63%)p2.06(67.30%)d0.00(0.07%) 1.350647138 - -0.455578294
10 BD(1)C3(O2) 3s(24.95%)p3.00(74.84%)d0.01(0.21%) 0.670064467 - -0.030867979
11 BD(1)C3(C4) 3s(38.21%)p1.62(61.76%)d0.00(0.03%) 1.002117273 - -0.054140452
12 BD(1)C4(C3) 4s(34.44%)p1.90(65.52%)d0.00(0.04%) 1.006164017 - -0.053387498
13 BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.022516621 - -0.096303281
14 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.063560700 - -0.097031673
15 BD(1)C3(C8) 3s(36.65%)p1.73(63.31%)d0.00(0.04%) 1.004623175 - -0.050236136
16 BD(1)C8(C3) 8s(34.34%)p1.91(65.62%)d0.00(0.04%) 0.992255359 - -0.045487153
17 BD(1)C4(C5) 4s(35.88%)p1.79(64.08%)d0.00(0.04%) 0.997364348 - -0.039199415
18 BD(1)C5(C4) 5s(35.76%)p1.80(64.20%)d0.00(0.04%) 0.988709970 - -0.037703863
19 BD(1)C4(H15) 4s(29.64%)p2.37(70.31%)d0.00(0.05%) 1.228252327 - -0.128145281
20 BD(1)H15(C4) 15s(100.00%) 0.762762691 - 0.095533860
21 BD(1)C5(C6) 5s(35.11%)p1.85(64.85%)d0.00(0.04%) 0.985215119 - -0.039738586
22 BD(1)C6(C5) 6s(35.96%)p1.78(64.00%)d0.00(0.03%) 1.011980815 - -0.053877426
23 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.061640292 - -0.093911271
24 BD(2)C6(C5) 6s(0.01%)p99.99(99.95%)d3.71(0.04%) 1.001118396 - -0.090056153
25 BD(1)C5(H14) 5s(29.10%)p2.44(70.85%)d0.00(0.05%) 1.222602022 - -0.125600646
26 BD(1)H14(C5) 14s(100.00%) 0.770197787 - 0.091431503
27 BD(1)C6(C7) 6s(35.51%)p1.82(64.46%)d0.00(0.04%) 1.012140791 - -0.056583670
28 BD(1)C7(C6) 7s(34.74%)p1.88(65.22%)d0.00(0.04%) 0.985038206 - -0.042364453
29 BD(1)C6(N11) 6s(28.37%)p2.52(71.53%)d0.00(0.10%) 0.818969002 - -0.050366514
30 BD(1)N11(C6) 11s(35.81%)p1.79(64.14%)d0.00(0.05%) 1.191316479 - -0.273065221
31 BD(1)C7(C8) 7s(36.06%)p1.77(63.90%)d0.00(0.04%) 0.995119188 - -0.036935403
32 BD(1)C8(C7) 8s(35.98%)p1.78(63.98%)d0.00(0.04%) 0.991863694 - -0.033518514
33 BD(2)C7(C8) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.053438880 - -0.093658456
34 BD(2)C8(C7) 8s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.025721029 - -0.090119101
35 BD(1)C7(H10) 7s(29.15%)p2.43(70.79%)d0.00(0.05%) 1.224353004 - -0.126136245
36 BD(1)H10(C7) 10s(100.00%) 0.768535676 - 0.093069343
37 BD(1)C8(H9) 8s(29.65%)p2.37(70.30%)d0.00(0.05%) 1.236649719 - -0.123769738
38 BD(1)H9(C8) 9s(100.00%) 0.754015356 - 0.107990768
39 BD(1)N11(H12) 11s(24.99%)p3.00(74.94%)d0.00(0.07%) 1.387994044 - -0.292271020
40 BD(1)H12(N11) 12s(100.00%) 0.607812745 - 0.133775504
41 BD(1)N11(H13) 11s(24.94%)p3.01(74.99%)d0.00(0.07%) 1.388095270 - -0.292107885
42 BD(1)H13(N11) 13s(100.00%) 0.607511014 - 0.133810860
43 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999434479 - -10.123436553
44 CR(1)O2 s(100.00%) 1.999748408 - -18.957361349
45 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998760535 - -10.094359445
46 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999028921 - -10.033364875
47 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999041636 - -10.031160803
48 CR(1)C6 s(100.00%) 1.998955505 - -10.071743827
49 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999036565 - -10.031481527
50 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999042182 - -10.029265355
51 CR(1)N11 s(100.00%)p0.00(0.00%) 1.999529430 - -14.177038640
52 LP(1)O2 s(38.95%)p1.57(60.99%)d0.00(0.06%) 1.963369842 - -0.531030038
53 LP(2)O2 s(0.00%)p1.00(99.91%)d0.00(0.09%) 1.853274822 - -0.291316068
54 LP(1)N11 s(14.17%)p6.05(85.76%)d0.00(0.07%) 1.870922285 - -0.287171447
55 RY*(1)C1 s(20.36%)p2.46(50.04%)d1.45(29.60%) 0.002358758 - 1.161201241
56 RY*(2)C1 s(0.74%)p99.99(94.80%)d6.05(4.46%) 0.001634348 - 0.777080423
57 RY*(3)C1 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.001575632 - 1.999422030
58 RY*(4)C1 s(9.34%)p2.58(24.11%)d7.13(66.55%) 0.000390557 - 1.677011109
59 RY*(5)C1 s(0.01%)p99.99(95.36%)d99.99(4.63%) 0.000273901 - 0.617873505
60 RY*(6)C1 s(14.26%)p0.27(3.80%)d5.75(81.95%) 0.000029677 - 2.024078986
61 RY*(7)C1 s(0.00%)p1.00(4.61%)d20.69(95.39%) 0.000001391 - 1.926232455
62 RY*(8)C1 s(58.04%)p0.46(26.49%)d0.27(15.47%) 0.000002139 - 1.140132295
63 RY*(9)C1 s(96.40%)p0.01(1.11%)d0.03(2.49%) 0.000001610 - 4.055599620
64 RY*(10)C1 s(0.79%)p0.21(0.16%)d99.99(99.05%) 0.000004500 - 2.109123728
65 RY*(1)O2 s(20.05%)p3.52(70.62%)d0.47(9.33%) 0.002704728 - 1.161113332
66 RY*(2)O2 s(0.00%)p1.00(97.26%)d0.03(2.74%) 0.002402229 - 1.068645681
67 RY*(3)O2 s(8.55%)p8.88(75.95%)d1.81(15.50%) 0.000572844 - 1.756049147
68 RY*(4)O2 s(0.01%)p0.64(0.01%)d99.99(99.98%) 0.000259902 - 2.011509683
69 RY*(5)O2 s(67.51%)p0.27(18.54%)d0.21(13.95%) 0.000156824 - 2.075750674
70 RY*(6)O2 s(41.26%)p0.47(19.23%)d0.96(39.52%) 0.000078744 - 2.937622016
71 RY*(7)O2 s(54.20%)p0.14(7.59%)d0.70(38.21%) 0.000037355 - 3.124771423
72 RY*(8)O2 s(0.01%)p1.00(2.82%)d34.44(97.17%) 0.000011222 - 1.902481600
73 RY*(9)O2 s(5.51%)p1.23(6.78%)d15.93(87.71%) 0.000012102 - 2.361162896
74 RY*(10)O2 s(2.92%)p0.50(1.46%)d32.74(95.62%) 0.000007767 - 2.247307113
75 RY*(1)C3 s(1.03%)p94.09(97.16%)d1.75(1.81%) 0.007089169 - 0.975271672
76 RY*(2)C3 s(0.02%)p99.99(86.04%)d99.99(13.94%) 0.004508731 - 1.232469526
77 RY*(3)C3 s(0.00%)p1.00(0.31%)d99.99(99.69%) 0.002132919 - 1.974504713
78 RY*(4)C3 s(54.68%)p0.02(0.91%)d0.81(44.41%) 0.001568341 - 1.860738866
79 RY*(5)C3 s(0.00%)p1.00(10.16%)d8.85(89.84%) 0.000712046 - 1.803880856
80 RY*(6)C3 s(0.01%)p1.00(89.58%)d0.12(10.42%) 0.000570853 - 0.797586266
81 RY*(7)C3 s(19.54%)p0.58(11.30%)d3.54(69.16%) 0.000246393 - 2.028670855
82 RY*(8)C3 s(27.64%)p0.14(3.92%)d2.48(68.44%) 0.000142969 - 2.044318368
83 RY*(9)C3 s(76.09%)p0.01(0.54%)d0.31(23.37%) 0.000078709 - 3.735728338
84 RY*(10)C3 s(21.17%)p0.01(0.22%)d3.71(78.61%) 0.000013125 - 2.546175171
85 RY*(1)C4 s(0.15%)p99.99(93.02%)d45.92(6.83%) 0.003714468 - 1.278059825
86 RY*(2)C4 s(0.09%)p99.99(98.41%)d17.32(1.50%) 0.002730990 - 0.857068620
87 RY*(3)C4 s(0.13%)p99.99(26.82%)d99.99(73.05%) 0.000820833 - 1.604883846
88 RY*(4)C4 s(0.09%)p99.99(69.25%)d99.99(30.66%) 0.000554579 - 1.026973953
89 RY*(5)C4 s(93.96%)p0.00(0.04%)d0.06(5.99%) 0.000347666 - 1.196673459
90 RY*(6)C4 s(4.78%)p0.30(1.42%)d19.61(93.80%) 0.000079622 - 2.357687574
91 RY*(7)C4 s(71.97%)p0.00(0.18%)d0.39(27.85%) 0.000039225 - 3.719838272
92 RY*(8)C4 s(2.03%)p3.41(6.91%)d44.91(91.07%) 0.000042611 - 2.233575945
93 RY*(9)C4 s(0.01%)p1.00(4.02%)d23.88(95.98%) 0.000029871 - 1.791397687
94 RY*(10)C4 s(26.84%)p0.00(0.05%)d2.72(73.10%) 0.000012880 - 2.796982080
95 RY*(1)C5 s(0.07%)p99.99(93.47%)d94.42(6.46%) 0.004446705 - 1.279169958
96 RY*(2)C5 s(0.06%)p99.99(98.04%)d31.41(1.90%) 0.002867034 - 0.766171208
97 RY*(3)C5 s(0.95%)p34.38(32.83%)d69.34(66.22%) 0.000696450 - 1.516263314
98 RY*(4)C5 s(0.98%)p64.79(63.31%)d36.55(35.71%) 0.000572034 - 1.101202671
99 RY*(5)C5 s(95.87%)p0.00(0.13%)d0.04(3.99%) 0.000342021 - 1.173405576
100 RY*(6)C5 s(5.19%)p0.35(1.79%)d17.93(93.02%) 0.000073714 - 2.413654877
101 RY*(7)C5 s(63.37%)p0.01(0.88%)d0.56(35.75%) 0.000036693 - 3.480114638
102 RY*(8)C5 s(0.66%)p5.51(3.63%)d99.99(95.72%) 0.000027338 - 1.807116120
103 RY*(9)C5 s(1.10%)p5.25(5.77%)d84.70(93.13%) 0.000023934 - 2.324817572
104 RY*(10)C5 s(31.79%)p0.01(0.28%)d2.14(67.92%) 0.000011823 - 2.851280347
105 RY*(1)C6 s(0.09%)p99.99(93.65%)d71.34(6.26%) 0.004510928 - 1.028537233
106 RY*(2)C6 s(1.93%)p45.82(88.58%)d4.91(9.48%) 0.004390165 - 1.216781426
107 RY*(3)C6 s(7.66%)p0.50(3.80%)d11.56(88.54%) 0.001883139 - 1.854304762
108 RY*(4)C6 s(18.14%)p4.12(74.74%)d0.39(7.11%) 0.000939455 - 0.981734557
109 RY*(5)C6 s(0.20%)p0.35(0.07%)d99.99(99.73%) 0.000669174 - 1.933406925
110 RY*(6)C6 s(56.44%)p0.40(22.51%)d0.37(21.05%) 0.000282358 - 1.149081835
111 RY*(7)C6 s(5.44%)p1.51(8.19%)d15.88(86.37%) 0.000270654 - 2.233887878
112 RY*(8)C6 s(11.41%)p0.62(7.10%)d7.14(81.50%) 0.000101849 - 2.156375067
113 RY*(9)C6 s(73.53%)p0.02(1.28%)d0.34(25.20%) 0.000068818 - 3.713152852
114 RY*(10)C6 s(25.31%)p0.01(0.15%)d2.95(74.55%) 0.000005964 - 2.621197374
115 RY*(1)C7 s(0.04%)p99.99(93.24%)d99.99(6.72%) 0.004302586 - 1.280672180
116 RY*(2)C7 s(0.16%)p99.99(97.78%)d12.95(2.06%) 0.002726749 - 0.770402799
117 RY*(3)C7 s(1.19%)p0.33(0.39%)d82.77(98.42%) 0.000661752 - 1.949657763
118 RY*(4)C7 s(0.17%)p99.99(94.68%)d30.06(5.15%) 0.000490427 - 0.683254554
119 RY*(5)C7 s(96.62%)p0.00(0.44%)d0.03(2.94%) 0.000270611 - 1.145919973
120 RY*(6)C7 s(7.66%)p0.27(2.03%)d11.79(90.31%) 0.000083559 - 2.487908374
121 RY*(7)C7 s(90.64%)p0.00(0.41%)d0.10(8.95%) 0.000028331 - 4.013606634
122 RY*(8)C7 s(0.04%)p99.99(4.63%)d99.99(95.33%) 0.000026323 - 1.784347988
123 RY*(9)C7 s(3.24%)p1.91(6.19%)d27.95(90.57%) 0.000020946 - 2.275351319
124 RY*(10)C7 s(0.29%)p1.15(0.34%)d99.99(99.37%) 0.000021735 - 2.319594941
125 RY*(1)C8 s(0.47%)p99.99(94.35%)d11.03(5.18%) 0.004718985 - 1.258445208
126 RY*(2)C8 s(0.01%)p99.99(98.18%)d99.99(1.80%) 0.003308121 - 0.783459998
127 RY*(3)C8 s(0.39%)p10.76(4.24%)d99.99(95.36%) 0.000716706 - 1.907659849
128 RY*(4)C8 s(0.14%)p99.99(92.30%)d53.40(7.56%) 0.000527372 - 0.717687188
129 RY*(5)C8 s(97.36%)p0.00(0.30%)d0.02(2.34%) 0.000418687 - 1.166567212
130 RY*(6)C8 s(0.64%)p3.34(2.15%)d99.99(97.20%) 0.000096084 - 2.370584987
131 RY*(7)C8 s(99.83%)p0.00(0.10%)d0.00(0.08%) 0.000030767 - 4.142690564
132 RY*(8)C8 s(0.00%)p1.00(3.44%)d28.09(96.56%) 0.000034104 - 1.794569697
133 RY*(9)C8 s(0.75%)p6.28(4.70%)d99.99(94.55%) 0.000024738 - 2.318073388
134 RY*(10)C8 s(0.43%)p0.88(0.38%)d99.99(99.19%) 0.000022544 - 2.292736390
135 RY*(1)H9 s(100.00%) 0.001247117 - 0.587103985
136 RY*(1)H10 s(100.00%) 0.001023548 - 0.580911588
137 RY*(1)N11 s(3.33%)p24.87(82.90%)d4.13(13.77%) 0.001937804 - 0.905258203
138 RY*(2)N11 s(0.08%)p99.99(85.70%)d99.99(14.23%) 0.001747374 - 1.175702753
139 RY*(3)N11 s(12.64%)p6.76(85.45%)d0.15(1.91%) 0.000195990 - 0.968742735
140 RY*(4)N11 s(13.07%)p0.35(4.61%)d6.30(82.33%) 0.000023406 - 2.264507391
141 RY*(5)N11 s(7.01%)p0.06(0.41%)d13.20(92.58%) 0.000015133 - 2.254687092
142 RY*(6)N11 s(0.86%)p16.36(14.09%)d98.79(85.05%) 0.000009394 - 2.024677068
143 RY*(7)N11 s(0.19%)p73.79(14.25%)d99.99(85.56%) 0.000005335 - 1.796022580
144 RY*(8)N11 s(0.00%)p1.00(0.29%)d99.99(99.71%) 0.000010825 - 2.143309352
145 RY*(9)N11 s(84.92%)p0.01(0.72%)d0.17(14.36%) 0.000002275 - 3.496282072
146 RY*(10)N11 s(77.98%)p0.15(11.78%)d0.13(10.24%) 0.000003300 - 1.492353680
147 RY*(1)H12 s(100.00%) 0.001359340 - 0.595714455
148 RY*(1)H13 s(100.00%) 0.001360252 - 0.596100129
149 RY*(1)H14 s(100.00%) 0.001039345 - 0.580904936
150 RY*(1)H15 s(100.00%) 0.000887665 - 0.634496702
151 RY*(1)H16 s(100.00%) 0.000555784 - 0.602319019
152 RY*(1)H17 s(100.00%) 0.002060940 - 0.654974646
153 RY*(1)H18 s(100.00%) 0.002057343 - 0.655146455

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 133, 134 1.993315815 - -0.807127818
2 BD(1)C1-H16 135, 136 1.990881350 - -0.517625411
3 BD(1)C1-H17 137, 138 1.996037160 - -0.519852447
4 BD(1)C1-H18 139, 140 1.996045698 - -0.519727540
5 BD(1)O2-C3 141, 142 1.991218250 - -0.866736263
6 BD(1)C3-C4 143, 144 1.980299948 - -0.689137823
7 BD(2)C3-C4 145, 146 1.680567433 - -0.239421864
8 BD(1)C3-C8 147, 148 1.974727564 - -0.677727898
9 BD(1)C4-C5 149, 150 1.973527676 - -0.674016036
10 BD(1)C4-H15 151, 152 1.978619030 - -0.513389933
11 BD(1)C5-C6 153, 154 1.974974536 - -0.680728807
12 BD(2)C5-C6 155, 156 1.665161097 - -0.233730704
13 BD(1)C5-H14 157, 158 1.980598250 - -0.507828353
14 BD(1)C6-C7 159, 160 1.974483799 - -0.675839095
15 BD(1)C6-N11 161, 162 1.992082548 - -0.766756435
16 BD(1)C7-C8 163, 164 1.975467279 - -0.679415345
17 BD(2)C7-C8 165, 166 1.735504637 - -0.234958274
18 BD(1)C7-H10 167, 168 1.980670834 - -0.507946139
19 BD(1)C8-H9 169, 170 1.979072647 - -0.503495943
20 BD(1)N11-H12 171, 172 1.988831147 - -0.624058715
21 BD(1)N11-H13 173, 174 1.988511678 - -0.623808803
22 CR(1)C1 175 1.999434479 - -10.123436553
23 CR(1)O2 176 1.999748408 - -18.957361349
24 CR(1)C3 177 1.998760535 - -10.094359445
25 CR(1)C4 178 1.999028921 - -10.033364875
26 CR(1)C5 179 1.999041636 - -10.031160803
27 CR(1)C6 180 1.998955505 - -10.071743827
28 CR(1)C7 181 1.999036565 - -10.031481527
29 CR(1)C8 182 1.999042182 - -10.029265355
30 CR(1)N11 183 1.999529430 - -14.177038640
31 LP(1)O2 184 1.963369842 - -0.531030038
32 LP(2)O2 185 1.853274822 - -0.291316068
33 LP(1)N11 186 1.870922284 - -0.287171446
34 RY*(1)C1 187 0.002358758 - 1.161201241
35 RY*(2)C1 188 0.001634348 - 0.777080423
36 RY*(3)C1 189 0.001575632 - 1.999422030
37 RY*(4)C1 190 0.000390557 - 1.677011109
38 RY*(5)C1 191 0.000273901 - 0.617873505
39 RY*(6)C1 192 0.000029677 - 2.024078986
40 RY*(7)C1 193 0.000001391 - 1.926232455
41 RY*(8)C1 194 0.000002139 - 1.140132295
42 RY*(9)C1 195 0.000001610 - 4.055599620
43 RY*(10)C1 196 0.000004500 - 2.109123728
44 RY*(1)O2 197 0.002704728 - 1.161113332
45 RY*(2)O2 198 0.002402229 - 1.068645681
46 RY*(3)O2 199 0.000572844 - 1.756049147
47 RY*(4)O2 200 0.000259902 - 2.011509683
48 RY*(5)O2 201 0.000156824 - 2.075750674
49 RY*(6)O2 202 0.000078744 - 2.937622016
50 RY*(7)O2 203 0.000037355 - 3.124771423
51 RY*(8)O2 204 0.000011222 - 1.902481600
52 RY*(9)O2 205 0.000012102 - 2.361162896
53 RY*(10)O2 206 0.000007767 - 2.247307113
54 RY*(1)C3 207 0.007089169 - 0.975271672
55 RY*(2)C3 208 0.004508731 - 1.232469526
56 RY*(3)C3 209 0.002132919 - 1.974504713
57 RY*(4)C3 210 0.001568341 - 1.860738866
58 RY*(5)C3 211 0.000712046 - 1.803880856
59 RY*(6)C3 212 0.000570853 - 0.797586266
60 RY*(7)C3 213 0.000246393 - 2.028670855
61 RY*(8)C3 214 0.000142969 - 2.044318368
62 RY*(9)C3 215 0.000078709 - 3.735728338
63 RY*(10)C3 216 0.000013125 - 2.546175171
64 RY*(1)C4 217 0.003714468 - 1.278059825
65 RY*(2)C4 218 0.002730990 - 0.857068620
66 RY*(3)C4 219 0.000820833 - 1.604883846
67 RY*(4)C4 220 0.000554579 - 1.026973953
68 RY*(5)C4 221 0.000347666 - 1.196673459
69 RY*(6)C4 222 0.000079622 - 2.357687574
70 RY*(7)C4 223 0.000039225 - 3.719838272
71 RY*(8)C4 224 0.000042611 - 2.233575945
72 RY*(9)C4 225 0.000029871 - 1.791397687
73 RY*(10)C4 226 0.000012880 - 2.796982080
74 RY*(1)C5 227 0.004446705 - 1.279169958
75 RY*(2)C5 228 0.002867034 - 0.766171208
76 RY*(3)C5 229 0.000696450 - 1.516263314
77 RY*(4)C5 230 0.000572034 - 1.101202671
78 RY*(5)C5 231 0.000342021 - 1.173405576
79 RY*(6)C5 232 0.000073714 - 2.413654877
80 RY*(7)C5 233 0.000036693 - 3.480114638
81 RY*(8)C5 234 0.000027338 - 1.807116120
82 RY*(9)C5 235 0.000023934 - 2.324817572
83 RY*(10)C5 236 0.000011823 - 2.851280347
84 RY*(1)C6 237 0.004510928 - 1.028537233
85 RY*(2)C6 238 0.004390165 - 1.216781426
86 RY*(3)C6 239 0.001883139 - 1.854304762
87 RY*(4)C6 240 0.000939455 - 0.981734557
88 RY*(5)C6 241 0.000669174 - 1.933406925
89 RY*(6)C6 242 0.000282358 - 1.149081835
90 RY*(7)C6 243 0.000270654 - 2.233887878
91 RY*(8)C6 244 0.000101849 - 2.156375067
92 RY*(9)C6 245 0.000068818 - 3.713152852
93 RY*(10)C6 246 0.000005964 - 2.621197374
94 RY*(1)C7 247 0.004302586 - 1.280672180
95 RY*(2)C7 248 0.002726749 - 0.770402799
96 RY*(3)C7 249 0.000661752 - 1.949657763
97 RY*(4)C7 250 0.000490427 - 0.683254554
98 RY*(5)C7 251 0.000270611 - 1.145919973
99 RY*(6)C7 252 0.000083559 - 2.487908374
100 RY*(7)C7 253 0.000028331 - 4.013606634
101 RY*(8)C7 254 0.000026323 - 1.784347988
102 RY*(9)C7 255 0.000020946 - 2.275351319
103 RY*(10)C7 256 0.000021735 - 2.319594941
104 RY*(1)C8 257 0.004718985 - 1.258445208
105 RY*(2)C8 258 0.003308121 - 0.783459998
106 RY*(3)C8 259 0.000716706 - 1.907659849
107 RY*(4)C8 260 0.000527372 - 0.717687188
108 RY*(5)C8 261 0.000418687 - 1.166567212
109 RY*(6)C8 262 0.000096084 - 2.370584987
110 RY*(7)C8 263 0.000030767 - 4.142690564
111 RY*(8)C8 264 0.000034104 - 1.794569697
112 RY*(9)C8 265 0.000024738 - 2.318073388
113 RY*(10)C8 266 0.000022544 - 2.292736390
114 RY*(1)H9 267 0.001247117 - 0.587103985
115 RY*(1)H10 268 0.001023548 - 0.580911588
116 RY*(1)N11 269 0.001937804 - 0.905258203
117 RY*(2)N11 270 0.001747374 - 1.175702753
118 RY*(3)N11 271 0.000195990 - 0.968742735
119 RY*(4)N11 272 0.000023406 - 2.264507391
120 RY*(5)N11 273 0.000015133 - 2.254687092
121 RY*(6)N11 274 0.000009394 - 2.024677068
122 RY*(7)N11 275 0.000005335 - 1.796022580
123 RY*(8)N11 276 0.000010825 - 2.143309352
124 RY*(9)N11 277 0.000002275 - 3.496282072
125 RY*(10)N11 278 0.000003300 - 1.492353680
126 RY*(1)H12 279 0.001359340 - 0.595714455
127 RY*(1)H13 280 0.001360252 - 0.596100129
128 RY*(1)H14 281 0.001039345 - 0.580904936
129 RY*(1)H15 282 0.000887665 - 0.634496702
130 RY*(1)H16 283 0.000555784 - 0.602319019
131 RY*(1)H17 284 0.002060940 - 0.654974646
132 RY*(1)H18 285 0.002057343 - 0.655146455
133 BD*(1)C1-O2 0.007563998 - 0.307932454
134 BD*(1)C1-H16 0.008075441 - 0.461864825
135 BD*(1)C1-H17 0.021710842 - 0.434201323
136 BD*(1)C1-H18 0.021612691 - 0.434830399
137 BD*(1)O2-C3 0.029493354 - 0.380289991
138 BD*(1)C3-C4 0.027981341 - 0.581609873
139 BD*(2)C3-C4 0.405509888 - 0.046086910
140 BD*(1)C3-C8 0.022150969 - 0.582004609
141 BD*(1)C4-C5 0.012546641 - 0.597112758
142 BD*(1)C4-H15 0.012395988 - 0.480778512
143 BD*(1)C5-C6 0.022221396 - 0.587112795
144 BD*(2)C5-C6 0.397597591 - 0.049763279
145 BD*(1)C5-H14 0.012201560 - 0.473659209
146 BD*(1)C6-C7 0.022695197 - 0.576890972
147 BD*(1)C6-N11 0.018202932 - 0.443324699
148 BD*(1)C7-C8 0.011515601 - 0.608961428
149 BD*(2)C7-C8 0.343655272 - 0.051180717
150 BD*(1)C7-H10 0.012217846 - 0.474879238
151 BD*(1)C8-H9 0.011592428 - 0.487716973
152 BD*(1)N11-H12 0.006975642 - 0.465563199
153 BD*(1)N11-H13 0.007094605 - 0.465511778

Quote

CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS