WebMO Job Summary

556372: C8H16Cl(+1) tertiary cation, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C8H16Cl(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -774.495027215 Hartree
Dipole Moment 11.4164 Debye
Server batch (569435)
CPU time 481.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.1568181 0.07194370780
b 0.6786324 0.02263674025
c 0.6216982 0.02073761976

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -101.53994 Ha
2 - 2 - -10.34451 Ha
3 - 2 - -10.28097 Ha
4 - 2 - -10.24044 Ha
5 - 2 - -10.2373 Ha
6 - 2 - -10.23438 Ha
7 - 2 - -10.2342 Ha
8 - 2 - -10.19515 Ha
9 - 2 - -10.19494 Ha
10 - 2 - -9.45639 Ha
11 - 2 - -7.21968 Ha
12 - 2 - -7.21095 Ha
13 - 2 - -7.21073 Ha
14 - 2 - -0.90482 Ha
15 - 2 - -0.87716 Ha
16 - 2 - -0.7958 Ha
17 - 2 - -0.76559 Ha
18 - 2 - -0.76053 Ha
19 - 2 - -0.71086 Ha
20 - 2 - -0.68805 Ha
21 - 2 - -0.58796 Ha
22 - 2 - -0.56827 Ha
23 - 2 - -0.52476 Ha
24 - 2 - -0.51525 Ha
25 - 2 - -0.49664 Ha
26 - 2 - -0.47982 Ha
27 - 2 - -0.46579 Ha
28 - 2 - -0.4519 Ha
29 - 2 - -0.43949 Ha
30 - 2 - -0.4361 Ha
31 - 2 - -0.42123 Ha
32 - 2 - -0.41442 Ha
33 - 2 - -0.41314 Ha
34 - 2 - -0.39327 Ha
35 - 2 - -0.38869 Ha
36 - 2 - -0.36826 Ha
37 - 2 - -0.36524 Ha
38 - 2 - -0.36107 Ha
39 - 2 - -0.30974 Ha
40 - 2 - -0.3064 Ha
41 - 0 - -0.15099 Ha
42 - 0 - 0.00028 Ha
43 - 0 - 0.05848 Ha
44 - 0 - 0.08339 Ha
45 - 0 - 0.10299 Ha
46 - 0 - 0.10639 Ha
47 - 0 - 0.11644 Ha
48 - 0 - 0.12136 Ha
49 - 0 - 0.12858 Ha
50 - 0 - 0.13409 Ha
51 - 0 - 0.14152 Ha
52 - 0 - 0.1469 Ha
53 - 0 - 0.15006 Ha
54 - 0 - 0.15898 Ha
55 - 0 - 0.16243 Ha
56 - 0 - 0.17102 Ha
57 - 0 - 0.17987 Ha
58 - 0 - 0.18687 Ha
59 - 0 - 0.20388 Ha
60 - 0 - 0.20917 Ha
61 - 0 - 0.21573 Ha
62 - 0 - 0.22425 Ha
63 - 0 - 0.23942 Ha
64 - 0 - 0.26484 Ha
65 - 0 - 0.3007 Ha
66 - 0 - 0.37362 Ha
67 - 0 - 0.41856 Ha
68 - 0 - 0.45402 Ha
69 - 0 - 0.45859 Ha
70 - 0 - 0.46695 Ha
71 - 0 - 0.47233 Ha
72 - 0 - 0.4853 Ha
73 - 0 - 0.49436 Ha
74 - 0 - 0.50558 Ha
75 - 0 - 0.52415 Ha
76 - 0 - 0.53615 Ha
77 - 0 - 0.54851 Ha
78 - 0 - 0.56767 Ha
79 - 0 - 0.58942 Ha
80 - 0 - 0.60191 Ha
81 - 0 - 0.63612 Ha
82 - 0 - 0.64848 Ha
83 - 0 - 0.67549 Ha
84 - 0 - 0.69008 Ha
85 - 0 - 0.69622 Ha
86 - 0 - 0.7041 Ha
87 - 0 - 0.71692 Ha
88 - 0 - 0.72527 Ha
89 - 0 - 0.73791 Ha
90 - 0 - 0.76655 Ha
91 - 0 - 0.80454 Ha
92 - 0 - 0.80684 Ha
93 - 0 - 0.81973 Ha
94 - 0 - 0.83874 Ha
95 - 0 - 0.8576 Ha
96 - 0 - 0.8641 Ha
97 - 0 - 0.87627 Ha
98 - 0 - 0.88308 Ha
99 - 0 - 0.88825 Ha
100 - 0 - 0.89233 Ha
101 - 0 - 0.89787 Ha
102 - 0 - 0.90101 Ha
103 - 0 - 0.90533 Ha
104 - 0 - 0.91675 Ha
105 - 0 - 0.91819 Ha
106 - 0 - 0.93476 Ha
107 - 0 - 0.93762 Ha
108 - 0 - 0.95103 Ha
109 - 0 - 0.96586 Ha
110 - 0 - 0.98344 Ha
111 - 0 - 1.00179 Ha
112 - 0 - 1.02762 Ha
113 - 0 - 1.0445 Ha
114 - 0 - 1.1106 Ha
115 - 0 - 1.18866 Ha
116 - 0 - 1.21381 Ha
117 - 0 - 1.26972 Ha
118 - 0 - 1.32847 Ha
119 - 0 - 1.34168 Ha
120 - 0 - 1.36883 Ha
121 - 0 - 1.37601 Ha
122 - 0 - 1.43156 Ha
123 - 0 - 1.46489 Ha
124 - 0 - 1.5568 Ha
125 - 0 - 1.59024 Ha
126 - 0 - 1.66494 Ha
127 - 0 - 1.7178 Ha
128 - 0 - 1.75014 Ha
129 - 0 - 1.7571 Ha
130 - 0 - 1.79473 Ha
131 - 0 - 1.81427 Ha
132 - 0 - 1.83614 Ha
133 - 0 - 1.86162 Ha
134 - 0 - 1.88263 Ha
135 - 0 - 1.90122 Ha
136 - 0 - 1.93498 Ha
137 - 0 - 1.95132 Ha
138 - 0 - 1.97853 Ha
139 - 0 - 2.00465 Ha
140 - 0 - 2.03199 Ha
141 - 0 - 2.06487 Ha
142 - 0 - 2.07159 Ha
143 - 0 - 2.09949 Ha
144 - 0 - 2.14382 Ha
145 - 0 - 2.18092 Ha
146 - 0 - 2.21694 Ha
147 - 0 - 2.22631 Ha
148 - 0 - 2.24486 Ha
149 - 0 - 2.25754 Ha
150 - 0 - 2.27821 Ha
151 - 0 - 2.31505 Ha
152 - 0 - 2.34736 Ha
153 - 0 - 2.37653 Ha
154 - 0 - 2.42873 Ha
155 - 0 - 2.47031 Ha
156 - 0 - 2.47956 Ha
157 - 0 - 2.49551 Ha
158 - 0 - 2.61929 Ha
159 - 0 - 2.67682 Ha
160 - 0 - 2.70613 Ha
161 - 0 - 2.75972 Ha
162 - 0 - 2.80398 Ha
163 - 0 - 4.04371 Ha
164 - 0 - 4.12103 Ha
165 - 0 - 4.21088 Ha
166 - 0 - 4.2372 Ha
167 - 0 - 4.27389 Ha
168 - 0 - 4.29181 Ha
169 - 0 - 4.39819 Ha
170 - 0 - 4.43286 Ha
171 - 0 - 4.5712 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.54954  
2 C -0.45408  
3 C 0.01382  
4 C -0.70461  
5 H 0.25984  
6 H 0.25636  
7 H 0.25138  
8 C -0.69449  
9 H 0.25854  
10 H 0.25385  
11 H 0.25511  
12 Cl -0.12797  
13 H 0.27176  
14 H 0.27829  
15 C 0.50565  
16 C -0.76782  
17 H 0.28994  
18 H 0.34082  
19 H 0.30418  
20 C -0.77499  
21 H 0.31955  
22 H 0.33220  
23 H 0.28419  
24 H 0.28681  
25 H 0.31120  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999993771 - -10.240396140 Hartree
2 C1 Val(2s) 1.053014217 - -0.216137684 Hartree
3 C1 Ryd(3s) 0.000777635 - 1.425996389 Hartree
4 C1 Ryd(4s) 0.000041256 - 4.274863475 Hartree
5 C1 Val(2p) 1.041869461 - -0.110421487 Hartree
6 C1 Ryd(3p) 0.002810332 - 0.691699171 Hartree
7 C1 Val(2p) 1.296237332 - -0.148943481 Hartree
8 C1 Ryd(3p) 0.006023011 - 0.938214108 Hartree
9 C1 Val(2p) 1.143472648 - -0.128567107 Hartree
10 C1 Ryd(3p) 0.001114863 - 0.600268013 Hartree
11 C1 Ryd(3d) 0.000294570 - 1.941397961 Hartree
12 C1 Ryd(3d) 0.000526393 - 2.141060887 Hartree
13 C1 Ryd(3d) 0.001554589 - 2.126447926 Hartree
14 C1 Ryd(3d) 0.001226704 - 2.188993981 Hartree
15 C1 Ryd(3d) 0.000578715 - 1.892589205 Hartree
16 C2 Cor(1s) 1.999994216 - -10.237255035 Hartree
17 C2 Val(2s) 1.051969951 - -0.213273099 Hartree
18 C2 Ryd(3s) 0.001263869 - 1.433785310 Hartree
19 C2 Ryd(4s) 0.000036724 - 4.231837445 Hartree
20 C2 Val(2p) 1.004590224 - -0.101117078 Hartree
21 C2 Ryd(3p) 0.001823793 - 0.720889186 Hartree
22 C2 Val(2p) 1.280495226 - -0.132617951 Hartree
23 C2 Ryd(3p) 0.004565057 - 0.879783382 Hartree
24 C2 Val(2p) 1.102944225 - -0.109753361 Hartree
25 C2 Ryd(3p) 0.002092577 - 0.680580384 Hartree
26 C2 Ryd(3d) 0.000328641 - 1.873516002 Hartree
27 C2 Ryd(3d) 0.000770202 - 2.113862094 Hartree
28 C2 Ryd(3d) 0.001609544 - 2.143083678 Hartree
29 C2 Ryd(3d) 0.001279737 - 2.174305551 Hartree
30 C2 Ryd(3d) 0.000314606 - 1.927674221 Hartree
31 C3 Cor(1s) 1.999993755 - -10.280918187 Hartree
32 C3 Val(2s) 0.979954772 - -0.222402939 Hartree
33 C3 Ryd(3s) 0.001231384 - 1.399239154 Hartree
34 C3 Ryd(4s) 0.000036427 - 4.344704134 Hartree
35 C3 Val(2p) 1.033460189 - -0.109302244 Hartree
36 C3 Ryd(3p) 0.004472333 - 0.751447874 Hartree
37 C3 Val(2p) 0.906031797 - -0.138501905 Hartree
38 C3 Ryd(3p) 0.005107506 - 0.837102175 Hartree
39 C3 Val(2p) 1.044451409 - -0.116002358 Hartree
40 C3 Ryd(3p) 0.005715033 - 0.801891699 Hartree
41 C3 Ryd(3d) 0.000835040 - 1.909935306 Hartree
42 C3 Ryd(3d) 0.000891329 - 2.150439343 Hartree
43 C3 Ryd(3d) 0.001512169 - 2.097749919 Hartree
44 C3 Ryd(3d) 0.001539600 - 2.163740269 Hartree
45 C3 Ryd(3d) 0.000947370 - 2.012311556 Hartree
46 C4 Cor(1s) 1.999994464 - -10.195114994 Hartree
47 C4 Val(2s) 1.103037090 - -0.200343653 Hartree
48 C4 Ryd(3s) 0.000648374 - 1.316921482 Hartree
49 C4 Ryd(4s) 0.000028287 - 4.183803809 Hartree
50 C4 Val(2p) 1.261845301 - -0.103263347 Hartree
51 C4 Ryd(3p) 0.002674809 - 0.722728402 Hartree
52 C4 Val(2p) 1.147221895 - -0.090483853 Hartree
53 C4 Ryd(3p) 0.001959186 - 0.588058928 Hartree
54 C4 Val(2p) 1.180514795 - -0.090316142 Hartree
55 C4 Ryd(3p) 0.002257286 - 0.651154904 Hartree
56 C4 Ryd(3d) 0.000362541 - 1.879620481 Hartree
57 C4 Ryd(3d) 0.000900557 - 1.996561791 Hartree
58 C4 Ryd(3d) 0.001070599 - 2.113270594 Hartree
59 C4 Ryd(3d) 0.001344257 - 2.154014639 Hartree
60 C4 Ryd(3d) 0.000747704 - 2.009858496 Hartree
61 H5 Val(1s) 0.739333517 - 0.102986281 Hartree
62 H5 Ryd(2s) 0.000823237 - 0.664473828 Hartree
63 H6 Val(1s) 0.742837578 - 0.093332075 Hartree
64 H6 Ryd(2s) 0.000806931 - 0.670786304 Hartree
65 H7 Val(1s) 0.747853573 - 0.098391240 Hartree
66 H7 Ryd(2s) 0.000767570 - 0.703725073 Hartree
67 C8 Cor(1s) 1.999994376 - -10.194898923 Hartree
68 C8 Val(2s) 1.105320273 - -0.201386006 Hartree
69 C8 Ryd(3s) 0.000629120 - 1.340258360 Hartree
70 C8 Ryd(4s) 0.000028708 - 4.192425651 Hartree
71 C8 Val(2p) 1.199253788 - -0.094264620 Hartree
72 C8 Ryd(3p) 0.002383163 - 0.680736094 Hartree
73 C8 Val(2p) 1.257948635 - -0.101842101 Hartree
74 C8 Ryd(3p) 0.002576386 - 0.680423224 Hartree
75 C8 Val(2p) 1.119946769 - -0.084681139 Hartree
76 C8 Ryd(3p) 0.001986786 - 0.598058213 Hartree
77 C8 Ryd(3d) 0.000333405 - 1.849462594 Hartree
78 C8 Ryd(3d) 0.000810630 - 2.067418775 Hartree
79 C8 Ryd(3d) 0.001266434 - 2.127988265 Hartree
80 C8 Ryd(3d) 0.001519840 - 2.162039650 Hartree
81 C8 Ryd(3d) 0.000493232 - 1.954507244 Hartree
82 H9 Val(1s) 0.740626753 - 0.102885222 Hartree
83 H9 Ryd(2s) 0.000832229 - 0.664076160 Hartree
84 H10 Val(1s) 0.745309130 - 0.100876569 Hartree
85 H10 Ryd(2s) 0.000838809 - 0.668731823 Hartree
86 H11 Val(1s) 0.744101288 - 0.094111900 Hartree
87 H11 Ryd(2s) 0.000791769 - 0.672971469 Hartree
88 Cl12 Cor(1s) 1.999999994 - -101.442411649 Hartree
89 Cl12 Cor(2s) 1.999993581 - -9.553643052 Hartree
90 Cl12 Val(3s) 1.871562282 - -0.726416401 Hartree
91 Cl12 Ryd(4s) 0.001880679 - 0.609536713 Hartree
92 Cl12 Ryd(5s) 0.000001314 - 4.268282394 Hartree
93 Cl12 Cor(2p) 1.999994326 - -7.211471908 Hartree
94 Cl12 Val(3p) 1.927102776 - -0.310465743 Hartree
95 Cl12 Ryd(4p) 0.001147024 - 0.544508776 Hartree
96 Cl12 Cor(2p) 1.999989897 - -7.217493841 Hartree
97 Cl12 Val(3p) 1.460189000 - -0.277737659 Hartree
98 Cl12 Ryd(4p) 0.002287402 - 0.495693482 Hartree
99 Cl12 Cor(2p) 1.999994109 - -7.212272582 Hartree
100 Cl12 Val(3p) 1.855762411 - -0.304262555 Hartree
101 Cl12 Ryd(4p) 0.001512495 - 0.515063036 Hartree
102 Cl12 Ryd(3d) 0.001236378 - 1.015290654 Hartree
103 Cl12 Ryd(3d) 0.000421947 - 0.924544226 Hartree
104 Cl12 Ryd(3d) 0.002210714 - 1.054894737 Hartree
105 Cl12 Ryd(3d) 0.001965657 - 1.027894235 Hartree
106 Cl12 Ryd(3d) 0.000713123 - 0.970068776 Hartree
107 H13 Val(1s) 0.726770880 - 0.093672981 Hartree
108 H13 Ryd(2s) 0.001467963 - 0.695212164 Hartree
109 H14 Val(1s) 0.720423025 - 0.091923251 Hartree
110 H14 Ryd(2s) 0.001286109 - 0.660131410 Hartree
111 C15 Cor(1s) 1.999996123 - -10.344474804 Hartree
112 C15 Val(2s) 0.966442517 - -0.221410403 Hartree
113 C15 Ryd(3s) 0.000657063 - 1.243942038 Hartree
114 C15 Ryd(4s) 0.000021912 - 4.031399153 Hartree
115 C15 Val(2p) 0.989295469 - -0.100366965 Hartree
116 C15 Ryd(3p) 0.002266242 - 0.809069968 Hartree
117 C15 Val(2p) 0.989623998 - -0.109529974 Hartree
118 C15 Ryd(3p) 0.002497257 - 0.814249618 Hartree
119 C15 Val(2p) 0.538217191 - -0.156667199 Hartree
120 C15 Ryd(3p) 0.001263537 - 0.661610532 Hartree
121 C15 Ryd(3d) 0.001021276 - 2.204723207 Hartree
122 C15 Ryd(3d) 0.000727326 - 1.969601523 Hartree
123 C15 Ryd(3d) 0.000657012 - 1.979305657 Hartree
124 C15 Ryd(3d) 0.001042774 - 2.185977191 Hartree
125 C15 Ryd(3d) 0.000624419 - 1.987308564 Hartree
126 C16 Cor(1s) 1.999994266 - -10.234345886 Hartree
127 C16 Val(2s) 1.123690305 - -0.246735354 Hartree
128 C16 Ryd(3s) 0.000414188 - 1.246439661 Hartree
129 C16 Ryd(4s) 0.000027469 - 4.199981159 Hartree
130 C16 Val(2p) 1.198234338 - -0.131254315 Hartree
131 C16 Ryd(3p) 0.002847209 - 0.595731001 Hartree
132 C16 Val(2p) 1.178644900 - -0.129516822 Hartree
133 C16 Ryd(3p) 0.002471332 - 0.571652118 Hartree
134 C16 Val(2p) 1.256230284 - -0.153975815 Hartree
135 C16 Ryd(3p) 0.000901730 - 0.607180664 Hartree
136 C16 Ryd(3d) 0.001333856 - 2.146203975 Hartree
137 C16 Ryd(3d) 0.000796762 - 2.009488085 Hartree
138 C16 Ryd(3d) 0.000263708 - 1.795573755 Hartree
139 C16 Ryd(3d) 0.000546602 - 2.002163872 Hartree
140 C16 Ryd(3d) 0.001418914 - 2.084931122 Hartree
141 H17 Val(1s) 0.709488601 - 0.089912413 Hartree
142 H17 Ryd(2s) 0.000568824 - 0.636096953 Hartree
143 H18 Val(1s) 0.658814294 - 0.060835434 Hartree
144 H18 Ryd(2s) 0.000370460 - 0.649433236 Hartree
145 H19 Val(1s) 0.695318386 - 0.081515877 Hartree
146 H19 Ryd(2s) 0.000505234 - 0.649755825 Hartree
147 C20 Cor(1s) 1.999994280 - -10.234167133 Hartree
148 C20 Val(2s) 1.123457708 - -0.246650378 Hartree
149 C20 Ryd(3s) 0.000405125 - 1.252352702 Hartree
150 C20 Ryd(4s) 0.000026727 - 4.197153756 Hartree
151 C20 Val(2p) 1.281542508 - -0.146102378 Hartree
152 C20 Ryd(3p) 0.003337577 - 0.659812876 Hartree
153 C20 Val(2p) 1.138005268 - -0.121363441 Hartree
154 C20 Ryd(3p) 0.002061205 - 0.553247659 Hartree
155 C20 Val(2p) 1.221316406 - -0.148481885 Hartree
156 C20 Ryd(3p) 0.000519268 - 0.576127695 Hartree
157 C20 Ryd(3d) 0.001043941 - 2.113646400 Hartree
158 C20 Ryd(3d) 0.000534568 - 1.897002837 Hartree
159 C20 Ryd(3d) 0.000749045 - 1.927574819 Hartree
160 C20 Ryd(3d) 0.000995017 - 2.015473364 Hartree
161 C20 Ryd(3d) 0.001000431 - 2.085939359 Hartree
162 H21 Val(1s) 0.679982419 - 0.077767556 Hartree
163 H21 Ryd(2s) 0.000463992 - 0.643878678 Hartree
164 H22 Val(1s) 0.667380443 - 0.066502278 Hartree
165 H22 Ryd(2s) 0.000419307 - 0.651446380 Hartree
166 H23 Val(1s) 0.715215894 - 0.090117368 Hartree
167 H23 Ryd(2s) 0.000594957 - 0.651188679 Hartree
168 H24 Val(1s) 0.712148960 - 0.090191445 Hartree
169 H24 Ryd(2s) 0.001042787 - 0.695857814 Hartree
170 H25 Val(1s) 0.687047857 - 0.079985107 Hartree
171 H25 Ryd(2s) 0.001750168 - 0.687255153 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999993771 - -10.240396140 Hartree
2 CR(1)C2 s(100.00%) 1.999994216 - -10.237255035 Hartree
3 CR(1)C3 s(100.00%) 1.999993755 - -10.280918187 Hartree
4 CR(1)C4 s(100.00%) 1.999994464 - -10.195114994 Hartree
5 CR(1)C8 s(100.00%) 1.999994376 - -10.194898923 Hartree
6 CR(1)Cl12 s(100.00%) 1.999999994 - -101.442411649 Hartree
7 CR(2)Cl12 s(100.00%) 1.999993581 - -9.553643052 Hartree
8 CR(3)Cl12 s(0.00%)p1.00(100.00%) 1.999994326 - -7.211471908 Hartree
9 CR(4)Cl12 s(0.00%)p1.00(100.00%) 1.999989897 - -7.217493841 Hartree
10 CR(5)Cl12 s(0.00%)p1.00(100.00%) 1.999994109 - -7.212272582 Hartree
11 CR(1)C15 s(100.00%) 1.999996123 - -10.344474804 Hartree
12 CR(1)C16 s(100.00%) 1.999994266 - -10.234345886 Hartree
13 CR(1)C20 s(100.00%) 1.999994280 - -10.234167133 Hartree
14 LP(1)Cl12 s(84.73%)p0.18(15.27%)d0.00(0.01%) 1.994794417 - -0.692917779 Hartree
15 LP(2)Cl12 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.978699132 - -0.312737144 Hartree
16 LP(3)Cl12 s(0.18%)p99.99(99.81%)d0.07(0.01%) 1.968101382 - -0.313781814 Hartree
17 BD(1)C1(C2) 1s(24.98%)p3.00(74.97%)d0.00(0.05%) 1.009197133 - -0.127865948 Hartree
18 BD(1)C2(C1) 2s(24.28%)p3.12(75.66%)d0.00(0.06%) 0.915932370 - -0.114194761 Hartree
19 BD(1)C1(C15) 1s(27.67%)p2.61(72.25%)d0.00(0.08%) 0.981615145 - -0.108321239 Hartree
20 BD(1)C15(C1) 15s(33.75%)p1.96(66.19%)d0.00(0.06%) 1.019987563 - -0.131305430 Hartree
21 BD(1)C1(H24) 1s(24.70%)p3.04(75.22%)d0.00(0.08%) 1.276605593 - -0.171127777 Hartree
22 BD(1)H24(C1) 24s(100.00%) 0.712146165 - 0.091364021 Hartree
23 BD(1)C1(H25) 1s(22.64%)p3.41(77.28%)d0.00(0.08%) 1.272852395 - -0.177754699 Hartree
24 BD(1)H25(C1) 25s(100.00%) 0.687035026 - 0.082537453 Hartree
25 BD(1)C2(C3) 2s(28.16%)p2.55(71.78%)d0.00(0.06%) 0.997628692 - -0.110956504 Hartree
26 BD(1)C3(C2) 3s(27.98%)p2.57(71.96%)d0.00(0.06%) 1.005527690 - -0.124050210 Hartree
27 BD(1)C2(H13) 2s(24.07%)p3.15(75.84%)d0.00(0.09%) 1.266735110 - -0.156858112 Hartree
28 BD(1)H13(C2) 13s(100.00%) 0.726767705 - 0.094917486 Hartree
29 BD(1)C2(H14) 2s(23.51%)p3.25(76.40%)d0.00(0.09%) 1.263931957 - -0.158933378 Hartree
30 BD(1)H14(C2) 14s(100.00%) 0.720417996 - 0.093482263 Hartree
31 BD(1)C3(C4) 3s(29.43%)p2.40(70.52%)d0.00(0.05%) 1.048739313 - -0.125257235 Hartree
32 BD(1)C4(C3) 4s(28.09%)p2.56(71.84%)d0.00(0.07%) 0.958561529 - -0.079733239 Hartree
33 BD(1)C3(C8) 3s(28.86%)p2.46(71.09%)d0.00(0.05%) 1.048491800 - -0.125241209 Hartree
34 BD(1)C8(C3) 8s(28.00%)p2.57(71.93%)d0.00(0.07%) 0.947538812 - -0.078989358 Hartree
35 BD(1)C3(Cl12) 3s(13.82%)p6.22(85.99%)d0.01(0.19%) 0.864934554 - -0.197164454 Hartree
36 BD(1)Cl12(C3) 12s(15.20%)p5.56(84.45%)d0.02(0.35%) 1.181422270 - -0.287343710 Hartree
37 BD(1)C4(H5) 4s(24.09%)p3.15(75.83%)d0.00(0.09%) 1.253004524 - -0.128201588 Hartree
38 BD(1)H5(C4) 5s(100.00%) 0.739333157 - 0.103398504 Hartree
39 BD(1)C4(H6) 4s(23.51%)p3.25(76.40%)d0.00(0.09%) 1.241541866 - -0.130421585 Hartree
40 BD(1)H6(C4) 6s(100.00%) 0.742836775 - 0.093942091 Hartree
41 BD(1)C4(H7) 4s(24.26%)p3.12(75.65%)d0.00(0.09%) 1.245399888 - -0.127920952 Hartree
42 BD(1)H7(C4) 7s(100.00%) 0.747853415 - 0.098662840 Hartree
43 BD(1)C8(H9) 8s(24.07%)p3.15(75.84%)d0.00(0.09%) 1.250261577 - -0.127559145 Hartree
44 BD(1)H9(C8) 9s(100.00%) 0.740626359 - 0.103314962 Hartree
45 BD(1)C8(H10) 8s(24.27%)p3.12(75.64%)d0.00(0.09%) 1.249106427 - -0.127750613 Hartree
46 BD(1)H10(C8) 10s(100.00%) 0.745308746 - 0.101299582 Hartree
47 BD(1)C8(H11) 8s(23.62%)p3.23(76.29%)d0.00(0.09%) 1.241403833 - -0.129614822 Hartree
48 BD(1)H11(C8) 11s(100.00%) 0.744100417 - 0.094747441 Hartree
49 BD(1)C15(C16) 15s(33.15%)p2.02(66.80%)d0.00(0.06%) 1.028434083 - -0.139142686 Hartree
50 BD(1)C16(C15) 16s(28.49%)p2.51(71.43%)d0.00(0.09%) 0.973668916 - -0.109284233 Hartree
51 BD(1)C15(C20) 15s(33.04%)p2.03(66.91%)d0.00(0.06%) 1.028610657 - -0.139771443 Hartree
52 BD(1)C20(C15) 20s(28.40%)p2.52(71.52%)d0.00(0.09%) 0.974161077 - -0.109690749 Hartree
53 BD(1)C16(H17) 16s(25.91%)p2.86(74.01%)d0.00(0.08%) 1.278087456 - -0.172465874 Hartree
54 BD(1)H17(C16) 17s(100.00%) 0.709488012 - 0.090447784 Hartree
55 BD(1)C16(H18) 16s(21.17%)p3.72(78.74%)d0.00(0.10%) 1.242896133 - -0.183101438 Hartree
56 BD(1)H18(C16) 18s(100.00%) 0.658814294 - 0.060841690 Hartree
57 BD(1)C16(H19) 16s(24.43%)p3.09(75.49%)d0.00(0.08%) 1.268896609 - -0.175451937 Hartree
58 BD(1)H19(C16) 19s(100.00%) 0.695317983 - 0.081962417 Hartree
59 BD(1)C20(H21) 20s(23.38%)p3.27(76.54%)d0.00(0.08%) 1.266019335 - -0.178010104 Hartree
60 BD(1)H21(C20) 21s(100.00%) 0.679982218 - 0.078086379 Hartree
61 BD(1)C20(H22) 20s(21.96%)p3.55(77.95%)d0.00(0.09%) 1.252472261 - -0.181950371 Hartree
62 BD(1)H22(C20) 22s(100.00%) 0.667380348 - 0.066722001 Hartree
63 BD(1)C20(H23) 20s(26.27%)p2.80(73.66%)d0.00(0.08%) 1.278400817 - -0.171871700 Hartree
64 BD(1)H23(C20) 23s(100.00%) 0.715215220 - 0.090690465 Hartree
65 RY(1)C1 s(0.05%)p99.99(95.74%)d82.92(4.20%) 0.408892928 - -0.167324928 Hartree
66 RY(2)C1 s(8.74%)p9.70(84.72%)d0.75(6.54%) 0.005905129 - 1.060881240 Hartree
67 RY(3)C1 s(33.63%)p1.03(34.73%)d0.94(31.64%) 0.002429143 - 0.854251671 Hartree
68 RY(4)C1 s(21.76%)p0.25(5.49%)d3.34(72.74%) 0.000413040 - 1.332766689 Hartree
69 RY(5)C1 s(17.11%)p0.26(4.52%)d4.58(78.38%) 0.000187976 - 1.772660255 Hartree
70 RY(6)C1 s(25.30%)p2.42(61.34%)d0.53(13.36%) 0.000143110 - 2.328574144 Hartree
71 RY(7)C1 s(1.88%)p3.12(5.88%)d48.95(92.23%) 0.000093679 - 0.978582683 Hartree
72 RY(8)C1 s(0.08%)p52.77(3.98%)d99.99(95.95%) 0.000050304 - 2.043647299 Hartree
73 RY(9)C1 s(4.41%)p0.40(1.75%)d21.26(93.84%) 0.000025330 - 2.046804731 Hartree
74 RY(10)C1 s(87.05%)p0.02(2.12%)d0.12(10.83%) 0.000017290 - 1.967214518 Hartree
75 RY(1)C2 s(0.00%)p1.00(95.33%)d0.05(4.67%) 0.000006460 - 3.817147786 Hartree
76 RY(2)C2 s(7.79%)p10.91(84.99%)d0.93(7.22%) 0.004510480 - 1.007708472 Hartree
77 RY(3)C2 s(17.35%)p4.12(71.46%)d0.64(11.19%) 0.002516428 - 0.917658077 Hartree
78 RY(4)C2 s(74.11%)p0.31(22.91%)d0.04(2.99%) 0.001651158 - 0.975336412 Hartree
79 RY(5)C2 s(0.86%)p12.31(10.59%)d99.99(88.55%) 0.000660376 - 1.398716136 Hartree
80 RY(6)C2 s(0.36%)p4.34(1.56%)d99.99(98.09%) 0.000238933 - 1.949334762 Hartree
81 RY(7)C2 s(6.19%)p1.03(6.38%)d14.12(87.43%) 0.000153189 - 1.844170786 Hartree
82 RY(8)C2 s(0.10%)p62.47(6.02%)d99.99(93.89%) 0.000090624 - 2.142997322 Hartree
83 RY(9)C2 s(18.26%)p0.03(0.54%)d4.45(81.20%) 0.000018830 - 2.045691996 Hartree
84 RY(10)C2 s(74.96%)p0.01(0.54%)d0.33(24.50%) 0.000011049 - 2.354678336 Hartree
85 RY(1)C3 s(1.15%)p82.26(94.66%)d3.64(4.19%) 0.000005177 - 3.527206220 Hartree
86 RY(2)C3 s(4.48%)p19.96(89.44%)d1.36(6.08%) 0.005842464 - 0.837983633 Hartree
87 RY(3)C3 s(0.96%)p96.27(92.90%)d6.35(6.13%) 0.005424163 - 0.940883818 Hartree
88 RY(4)C3 s(3.57%)p2.49(8.89%)d24.52(87.54%) 0.004530293 - 0.822682267 Hartree
89 RY(5)C3 s(0.66%)p1.02(0.67%)d99.99(98.67%) 0.000696883 - 1.831259764 Hartree
90 RY(6)C3 s(1.29%)p2.46(3.18%)d73.83(95.53%) 0.000544285 - 2.011358736 Hartree
91 RY(7)C3 s(0.57%)p5.70(3.24%)d99.99(96.19%) 0.000511584 - 2.109078993 Hartree
92 RY(8)C3 s(0.97%)p2.90(2.82%)d99.16(96.21%) 0.000451258 - 2.120211062 Hartree
93 RY(9)C3 s(87.92%)p0.05(4.58%)d0.09(7.50%) 0.000410506 - 1.982830638 Hartree
94 RY(10)C3 s(98.32%)p0.00(0.07%)d0.02(1.61%) 0.000061180 - 1.594771837 Hartree
95 RY(1)C4 s(0.15%)p99.99(93.61%)d41.42(6.24%) 0.000020383 - 4.203004342 Hartree
96 RY(2)C4 s(0.43%)p99.99(95.96%)d8.39(3.61%) 0.002664835 - 0.832647385 Hartree
97 RY(3)C4 s(69.14%)p0.36(24.66%)d0.09(6.20%) 0.002419363 - 0.780967298 Hartree
98 RY(4)C4 s(2.21%)p14.30(31.67%)d29.85(66.11%) 0.000749530 - 1.264623653 Hartree
99 RY(5)C4 s(27.43%)p1.58(43.38%)d1.06(29.19%) 0.000152371 - 1.589327358 Hartree
100 RY(6)C4 s(0.59%)p12.16(7.12%)d99.99(92.30%) 0.000075991 - 1.426549309 Hartree
101 RY(7)C4 s(3.15%)p0.20(0.62%)d30.52(96.23%) 0.000016364 - 1.986355575 Hartree
102 RY(8)C4 s(4.37%)p0.07(0.31%)d21.83(95.32%) 0.000015052 - 1.961408022 Hartree
103 RY(9)C4 s(12.83%)p0.07(0.95%)d6.72(86.22%) 0.000007595 - 2.107355111 Hartree
104 RY(10)C4 s(79.75%)p0.03(2.00%)d0.23(18.25%) 0.000002716 - 2.119972014 Hartree
105 RY(1)H5 s(100.00%) 0.000001055 - 3.528658167 Hartree
106 RY(1)H6 s(100.00%) 0.000823597 - 0.664061605 Hartree
107 RY(1)H7 s(100.00%) 0.000807734 - 0.670176288 Hartree
108 RY(1)C8 s(0.19%)p99.99(93.02%)d35.32(6.79%) 0.000767728 - 0.703453474 Hartree
109 RY(2)C8 s(0.20%)p99.99(96.40%)d16.70(3.39%) 0.002881918 - 0.846575291 Hartree
110 RY(3)C8 s(72.08%)p0.30(21.33%)d0.09(6.60%) 0.002358395 - 0.760116282 Hartree
111 RY(4)C8 s(0.31%)p77.36(24.02%)d99.99(75.67%) 0.000696493 - 1.335136560 Hartree
112 RY(5)C8 s(25.77%)p1.99(51.17%)d0.89(23.05%) 0.000145909 - 1.723208935 Hartree
113 RY(6)C8 s(6.98%)p0.38(2.68%)d12.94(90.34%) 0.000062358 - 1.379299818 Hartree
114 RY(7)C8 s(0.27%)p22.67(6.05%)d99.99(93.68%) 0.000015636 - 2.010399877 Hartree
115 RY(8)C8 s(2.53%)p0.14(0.36%)d38.44(97.11%) 0.000014287 - 1.996083800 Hartree
116 RY(9)C8 s(0.16%)p3.02(0.49%)d99.99(99.34%) 0.000007443 - 2.092667652 Hartree
117 RY(10)C8 s(91.55%)p0.05(4.76%)d0.04(3.69%) 0.000003397 - 1.864318302 Hartree
118 RY(1)H9 s(100.00%) 0.000000683 - 3.627251628 Hartree
119 RY(1)H10 s(100.00%) 0.000832623 - 0.663646420 Hartree
120 RY(1)H11 s(100.00%) 0.000839192 - 0.668308810 Hartree
121 RY(1)Cl12 s(0.80%)p64.56(51.36%)d60.15(47.85%) 0.000792641 - 0.672335929 Hartree
122 RY(2)Cl12 s(2.35%)p21.75(51.14%)d19.78(46.51%) 0.001771356 - 0.676176567 Hartree
123 RY(3)Cl12 s(26.40%)p1.95(51.37%)d0.84(22.24%) 0.001640344 - 0.659722071 Hartree
124 RY(4)Cl12 s(0.91%)p6.68(6.05%)d99.99(93.04%) 0.001400983 - 0.590020278 Hartree
125 RY(5)Cl12 s(0.28%)p27.23(7.63%)d99.99(92.09%) 0.000063017 - 0.945076698 Hartree
126 RY(6)Cl12 s(0.65%)p13.97(9.12%)d99.99(90.23%) 0.000043590 - 0.989011400 Hartree
127 RY(7)Cl12 s(66.74%)p0.42(28.27%)d0.07(4.99%) 0.000039644 - 1.036470747 Hartree
128 RY(8)Cl12 s(0.41%)p99.99(47.28%)d99.99(52.31%) 0.000009384 - 0.555531752 Hartree
129 RY(9)Cl12 s(2.03%)p23.53(47.89%)d24.61(50.08%) 0.000004967 - 0.872989425 Hartree
130 RY(10)Cl12 s(99.33%)p0.00(0.37%)d0.00(0.29%) 0.000002457 - 0.834591605 Hartree
131 RY(1)H13 s(100.00%) 0.000000259 - 4.254084576 Hartree
132 RY(1)H14 s(100.00%) 0.001471138 - 0.693967659 Hartree
133 RY(1)C15 s(0.40%)p99.99(94.52%)d12.84(5.08%) 0.001291138 - 0.658572397 Hartree
134 RY(2)C15 s(0.33%)p99.99(92.04%)d23.03(7.63%) 0.002882534 - 0.956799426 Hartree
135 RY(3)C15 s(30.23%)p0.96(29.01%)d1.35(40.76%) 0.002231534 - 0.955111902 Hartree
136 RY(4)C15 s(8.80%)p0.09(0.75%)d10.28(90.45%) 0.000954497 - 1.315156812 Hartree
137 RY(5)C15 s(17.18%)p0.22(3.81%)d4.60(79.01%) 0.000670810 - 1.753486773 Hartree
138 RY(6)C15 s(15.42%)p0.25(3.89%)d5.23(80.68%) 0.000558021 - 1.946917610 Hartree
139 RY(7)C15 s(13.33%)p0.43(5.68%)d6.07(80.99%) 0.000522322 - 1.994754077 Hartree
140 RY(8)C15 s(15.46%)p4.38(67.65%)d1.09(16.90%) 0.000458031 - 2.033144598 Hartree
141 RY(9)C15 s(92.91%)p0.02(2.27%)d0.05(4.81%) 0.000131987 - 1.043820258 Hartree
142 RY(10)C15 s(6.00%)p0.08(0.48%)d15.58(93.52%) 0.000013724 - 3.818745613 Hartree
143 RY(1)C16 s(0.13%)p99.99(95.16%)d35.87(4.70%) 0.000009302 - 2.058820328 Hartree
144 RY(2)C16 s(22.49%)p2.93(65.97%)d0.51(11.54%) 0.003718695 - 0.760800026 Hartree
145 RY(3)C16 s(4.60%)p14.66(67.44%)d6.07(27.95%) 0.000260766 - 0.864279410 Hartree
146 RY(4)C16 s(41.81%)p0.62(25.97%)d0.77(32.23%) 0.000168928 - 1.062211336 Hartree
147 RY(5)C16 s(1.23%)p7.68(9.41%)d72.90(89.36%) 0.000072685 - 1.988656098 Hartree
148 RY(6)C16 s(13.71%)p1.63(22.29%)d4.67(64.00%) 0.000024415 - 1.950071899 Hartree
149 RY(7)C16 s(0.77%)p5.15(3.96%)d99.99(95.27%) 0.000016375 - 1.654142770 Hartree
150 RY(8)C16 s(47.95%)p0.10(4.79%)d0.99(47.26%) 0.000007192 - 1.808678255 Hartree
151 RY(9)C16 s(32.51%)p0.11(3.42%)d1.97(64.07%) 0.000002315 - 1.902356496 Hartree
152 RY(10)C16 s(34.81%)p0.06(1.92%)d1.82(63.28%) 0.000000842 - 2.621532747 Hartree
153 RY(1)H17 s(100.00%) 0.000000273 - 2.625437550 Hartree
154 RY(1)H18 s(100.00%) 0.000569413 - 0.635561582 Hartree
155 RY(1)H19 s(100.00%) 0.000370460 - 0.649426980 Hartree
156 RY(1)C20 s(0.11%)p99.99(94.91%)d44.45(4.97%) 0.000505636 - 0.649309285 Hartree
157 RY(2)C20 s(21.27%)p3.27(69.61%)d0.43(9.12%) 0.003327076 - 0.766372124 Hartree
158 RY(3)C20 s(3.66%)p18.41(67.38%)d7.91(28.96%) 0.000300161 - 0.894023956 Hartree
159 RY(4)C20 s(49.24%)p0.41(20.38%)d0.62(30.38%) 0.000199146 - 1.005558557 Hartree
160 RY(5)C20 s(4.55%)p3.39(15.42%)d17.58(80.03%) 0.000067509 - 2.076170558 Hartree
161 RY(6)C20 s(8.45%)p0.90(7.61%)d9.93(83.94%) 0.000022481 - 1.882020067 Hartree
162 RY(7)C20 s(22.62%)p0.29(6.45%)d3.14(70.93%) 0.000018366 - 1.800490775 Hartree
163 RY(8)C20 s(79.42%)p0.10(8.14%)d0.16(12.44%) 0.000004107 - 1.668118409 Hartree
164 RY(9)C20 s(9.13%)p1.04(9.47%)d8.91(81.39%) 0.000000658 - 3.184524603 Hartree
165 RY(10)C20 s(1.54%)p0.62(0.96%)d63.21(97.50%) 0.000001550 - 2.018963940 Hartree
166 RY(1)H21 s(100.00%) 0.000000250 - 1.961013323 Hartree
167 RY(1)H22 s(100.00%) 0.000464194 - 0.643559855 Hartree
168 RY(1)H23 s(100.00%) 0.000419403 - 0.651226657 Hartree
169 RY(1)H24 s(100.00%) 0.000595631 - 0.650615581 Hartree
170 RY(1)H25 s(100.00%) 0.001045582 - 0.694685238 Hartree
171 0.001762999 - 0.684702807 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999993771 - -10.240396140 Hartree
2 CR(1)C2 2 1.999994216 - -10.237255035 Hartree
3 CR(1)C3 3 1.999993755 - -10.280918187 Hartree
4 CR(1)C4 4 1.999994464 - -10.195114994 Hartree
5 CR(1)C8 5 1.999994376 - -10.194898923 Hartree
6 CR(1)Cl12 6 1.999999994 - -101.442411649 Hartree
7 CR(2)Cl12 7 1.999993581 - -9.553643052 Hartree
8 CR(3)Cl12 8 1.999994326 - -7.211471908 Hartree
9 CR(4)Cl12 9 1.999989897 - -7.217493841 Hartree
10 CR(5)Cl12 10 1.999994109 - -7.212272582 Hartree
11 CR(1)C15 11 1.999996123 - -10.344474804 Hartree
12 CR(1)C16 12 1.999994266 - -10.234345886 Hartree
13 CR(1)C20 13 1.999994280 - -10.234167133 Hartree
14 LP(1)Cl12 14 1.994794417 - -0.692917779 Hartree
15 LP(2)Cl12 15 1.978699132 - -0.312737144 Hartree
16 LP(3)Cl12 16 1.968101382 - -0.313781814 Hartree
17 BD(1)C1-C2 17, 18 1.912378829 - -0.540387158 Hartree
18 BD(1)C1-C15 19, 20 1.982590697 - -0.637939915 Hartree
19 BD(1)C1-H24 21, 22 1.977017291 - -0.511159734 Hartree
20 BD(1)C1-H25 23, 24 1.943222790 - -0.505966361 Hartree
21 BD(1)C2-C3 25, 26 1.971050191 - -0.564616254 Hartree
22 BD(1)C2-H13 27, 28 1.982786262 - -0.500586227 Hartree
23 BD(1)C2-H14 29, 30 1.971045411 - -0.497721863 Hartree
24 BD(1)C3-C4 31, 32 1.984572040 - -0.559214727 Hartree
25 BD(1)C3-C8 33, 34 1.976169512 - -0.554720693 Hartree
26 BD(1)C3-Cl12 35, 36 1.979099973 - -0.550726222 Hartree
27 BD(1)C4-H5 37, 38 1.987029214 - -0.476751113 Hartree
28 BD(1)C4-H6 39, 40 1.975779180 - -0.477377714 Hartree
29 BD(1)C4-H7 41, 42 1.987667823 - -0.480473184 Hartree
30 BD(1)C8-H9 43, 44 1.985764629 - -0.476680222 Hartree
31 BD(1)C8-H10 45, 46 1.988938590 - -0.478012915 Hartree
32 BD(1)C8-H11 47, 48 1.976722205 - -0.477177003 Hartree
33 BD(1)C15-C16 49, 50 1.987488861 - -0.641093939 Hartree
34 BD(1)C15-C20 51, 52 1.987496194 - -0.640544573 Hartree
35 BD(1)C16-H17 53, 54 1.981932965 - -0.515607621 Hartree
36 BD(1)C16-H18 55, 56 1.898126179 - -0.506726016 Hartree
37 BD(1)C16-H19 57, 58 1.958881560 - -0.513619583 Hartree
38 BD(1)C20-H21 59, 60 1.941350568 - -0.511340077 Hartree
39 BD(1)C20-H22 61, 62 1.915487546 - -0.509188630 Hartree
40 BD(1)C20-H23 63, 64 1.987758567 - -0.516642500 Hartree
41 LV(1)C15 63, 64 0.408892928 - -0.167324928 Hartree
42 BD*(1)C1-C2 0.012750674 - 0.298326449 Hartree
43 BD*(1)C1-C15 0.019012010 - 0.398313246 Hartree
44 BD*(1)C1-H24 0.011734467 - 0.431395979 Hartree
45 BD*(1)C1-H25 0.016664631 - 0.410749115 Hartree
46 BD*(1)C2-C3 0.032106190 - 0.329609540 Hartree
47 BD*(1)C2-H13 0.010716553 - 0.438645602 Hartree
48 BD*(1)C2-H14 0.013304542 - 0.432270748 Hartree
49 BD*(1)C3-C4 0.022728802 - 0.354224254 Hartree
50 BD*(1)C3-C8 0.019861100 - 0.350490125 Hartree
51 BD*(1)C3-Cl12 0.067256851 - 0.066218058 Hartree
52 BD*(1)C4-H5 0.005308468 - 0.451948029 Hartree
53 BD*(1)C4-H6 0.008599462 - 0.440898221 Hartree
54 BD*(1)C4-H7 0.005585480 - 0.451215072 Hartree
55 BD*(1)C8-H9 0.005123307 - 0.452436039 Hartree
56 BD*(1)C8-H10 0.005476584 - 0.451561884 Hartree
57 BD*(1)C8-H11 0.008782046 - 0.442309621 Hartree
58 BD*(1)C15-C16 0.014614138 - 0.392667020 Hartree
59 BD*(1)C15-C20 0.015275539 - 0.391082381 Hartree
60 BD*(1)C16-H17 0.005642503 - 0.433589531 Hartree
61 BD*(1)C16-H18 0.003584248 - 0.384466268 Hartree
62 BD*(1)C16-H19 0.005333033 - 0.420130063 Hartree
63 BD*(1)C20-H21 0.004650984 - 0.411416351 Hartree
64 BD*(1)C20-H22 0.004365062 - 0.393960259 Hartree
65 BD*(1)C20-H23 0.005857470 - 0.435461265 Hartree
66 RY(1)C1 65 0.005905129 - 1.060881240 Hartree
67 RY(2)C1 66 0.002429143 - 0.854251671 Hartree
68 RY(3)C1 67 0.000413040 - 1.332766689 Hartree
69 RY(4)C1 68 0.000187976 - 1.772660255 Hartree
70 RY(5)C1 69 0.000143110 - 2.328574144 Hartree
71 RY(6)C1 70 0.000093679 - 0.978582683 Hartree
72 RY(7)C1 71 0.000050304 - 2.043647299 Hartree
73 RY(8)C1 72 0.000025330 - 2.046804731 Hartree
74 RY(9)C1 73 0.000017290 - 1.967214518 Hartree
75 RY(10)C1 74 0.000006460 - 3.817147786 Hartree
76 RY(1)C2 75 0.004510480 - 1.007708472 Hartree
77 RY(2)C2 76 0.002516428 - 0.917658077 Hartree
78 RY(3)C2 77 0.001651158 - 0.975336412 Hartree
79 RY(4)C2 78 0.000660376 - 1.398716136 Hartree
80 RY(5)C2 79 0.000238933 - 1.949334762 Hartree
81 RY(6)C2 80 0.000153189 - 1.844170786 Hartree
82 RY(7)C2 81 0.000090624 - 2.142997322 Hartree
83 RY(8)C2 82 0.000018830 - 2.045691996 Hartree
84 RY(9)C2 83 0.000011049 - 2.354678336 Hartree
85 RY(10)C2 84 0.000005177 - 3.527206220 Hartree
86 RY(1)C3 85 0.005842464 - 0.837983633 Hartree
87 RY(2)C3 86 0.005424163 - 0.940883818 Hartree
88 RY(3)C3 87 0.004530293 - 0.822682267 Hartree
89 RY(4)C3 88 0.000696883 - 1.831259764 Hartree
90 RY(5)C3 89 0.000544285 - 2.011358736 Hartree
91 RY(6)C3 90 0.000511584 - 2.109078993 Hartree
92 RY(7)C3 91 0.000451258 - 2.120211062 Hartree
93 RY(8)C3 92 0.000410506 - 1.982830638 Hartree
94 RY(9)C3 93 0.000061180 - 1.594771837 Hartree
95 RY(10)C3 94 0.000020383 - 4.203004342 Hartree
96 RY(1)C4 95 0.002664835 - 0.832647385 Hartree
97 RY(2)C4 96 0.002419363 - 0.780967298 Hartree
98 RY(3)C4 97 0.000749530 - 1.264623653 Hartree
99 RY(4)C4 98 0.000152371 - 1.589327358 Hartree
100 RY(5)C4 99 0.000075991 - 1.426549309 Hartree
101 RY(6)C4 100 0.000016364 - 1.986355575 Hartree
102 RY(7)C4 101 0.000015052 - 1.961408022 Hartree
103 RY(8)C4 102 0.000007595 - 2.107355111 Hartree
104 RY(9)C4 103 0.000002716 - 2.119972014 Hartree
105 RY(10)C4 104 0.000001055 - 3.528658167 Hartree
106 RY(1)H5 105 0.000823597 - 0.664061605 Hartree
107 RY(1)H6 106 0.000807734 - 0.670176288 Hartree
108 RY(1)H7 107 0.000767728 - 0.703453474 Hartree
109 RY(1)C8 108 0.002881918 - 0.846575291 Hartree
110 RY(2)C8 109 0.002358395 - 0.760116282 Hartree
111 RY(3)C8 110 0.000696493 - 1.335136560 Hartree
112 RY(4)C8 111 0.000145909 - 1.723208935 Hartree
113 RY(5)C8 112 0.000062358 - 1.379299818 Hartree
114 RY(6)C8 113 0.000015636 - 2.010399877 Hartree
115 RY(7)C8 114 0.000014287 - 1.996083800 Hartree
116 RY(8)C8 115 0.000007443 - 2.092667652 Hartree
117 RY(9)C8 116 0.000003397 - 1.864318302 Hartree
118 RY(10)C8 117 0.000000683 - 3.627251628 Hartree
119 RY(1)H9 118 0.000832623 - 0.663646420 Hartree
120 RY(1)H10 119 0.000839192 - 0.668308810 Hartree
121 RY(1)H11 120 0.000792641 - 0.672335929 Hartree
122 RY(1)Cl12 121 0.001771356 - 0.676176567 Hartree
123 RY(2)Cl12 122 0.001640344 - 0.659722071 Hartree
124 RY(3)Cl12 123 0.001400983 - 0.590020278 Hartree
125 RY(4)Cl12 124 0.000063017 - 0.945076698 Hartree
126 RY(5)Cl12 125 0.000043590 - 0.989011400 Hartree
127 RY(6)Cl12 126 0.000039644 - 1.036470747 Hartree
128 RY(7)Cl12 127 0.000009384 - 0.555531752 Hartree
129 RY(8)Cl12 128 0.000004967 - 0.872989425 Hartree
130 RY(9)Cl12 129 0.000002457 - 0.834591605 Hartree
131 RY(10)Cl12 130 0.000000259 - 4.254084576 Hartree
132 RY(1)H13 131 0.001471138 - 0.693967659 Hartree
133 RY(1)H14 132 0.001291138 - 0.658572397 Hartree
134 RY(1)C15 133 0.002882534 - 0.956799426 Hartree
135 RY(2)C15 134 0.002231534 - 0.955111902 Hartree
136 RY(3)C15 135 0.000954497 - 1.315156812 Hartree
137 RY(4)C15 136 0.000670810 - 1.753486773 Hartree
138 RY(5)C15 137 0.000558021 - 1.946917610 Hartree
139 RY(6)C15 138 0.000522322 - 1.994754077 Hartree
140 RY(7)C15 139 0.000458031 - 2.033144598 Hartree
141 RY(8)C15 140 0.000131987 - 1.043820258 Hartree
142 RY(9)C15 141 0.000013724 - 3.818745613 Hartree
143 RY(10)C15 142 0.000009302 - 2.058820328 Hartree
144 RY(1)C16 143 0.003718695 - 0.760800026 Hartree
145 RY(2)C16 144 0.000260766 - 0.864279410 Hartree
146 RY(3)C16 145 0.000168928 - 1.062211336 Hartree
147 RY(4)C16 146 0.000072685 - 1.988656098 Hartree
148 RY(5)C16 147 0.000024415 - 1.950071899 Hartree
149 RY(6)C16 148 0.000016375 - 1.654142770 Hartree
150 RY(7)C16 149 0.000007192 - 1.808678255 Hartree
151 RY(8)C16 150 0.000002315 - 1.902356496 Hartree
152 RY(9)C16 151 0.000000842 - 2.621532747 Hartree
153 RY(10)C16 152 0.000000273 - 2.625437550 Hartree
154 RY(1)H17 153 0.000569413 - 0.635561582 Hartree
155 RY(1)H18 154 0.000370460 - 0.649426980 Hartree
156 RY(1)H19 155 0.000505636 - 0.649309285 Hartree
157 RY(1)C20 156 0.003327076 - 0.766372124 Hartree
158 RY(2)C20 157 0.000300161 - 0.894023956 Hartree
159 RY(3)C20 158 0.000199146 - 1.005558557 Hartree
160 RY(4)C20 159 0.000067509 - 2.076170558 Hartree
161 RY(5)C20 160 0.000022481 - 1.882020067 Hartree
162 RY(6)C20 161 0.000018366 - 1.800490775 Hartree
163 RY(7)C20 162 0.000004107 - 1.668118409 Hartree
164 RY(8)C20 163 0.000000658 - 3.184524603 Hartree
165 RY(9)C20 164 0.000001550 - 2.018963940 Hartree
166 RY(10)C20 165 0.000000250 - 1.961013323 Hartree
167 RY(1)H21 166 0.000464194 - 0.643559855 Hartree
168 RY(1)H22 167 0.000419403 - 0.651226657 Hartree
169 RY(1)H23 168 0.000595631 - 0.650615581 Hartree
170 RY(1)H24 169 0.001045582 - 0.694685238 Hartree
171 RY(1)H25 170 0.001762999 - 0.684702807 Hartree

Quote

THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919