WebMO Job Summary

323238: C12H17(+1) ibuprofen synthesis 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) Geom=Connectivity
Stoichiometry C12H17(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -467.267737313 Hartree
Dipole Moment 6.5913 Debye
Server batch (330991)
CPU time 1211.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.5920360 0.08646101431
b 0.4026552 0.01343113175
c 0.3798530 0.01267053223

Partial Charges

Atom Symbol Charge
1 C -0.522470  
2 C -0.083887  
3 C 0.169752  
4 C -0.136822  
5 C -0.158967  
6 C 0.205463  
7 C -0.161437  
8 C -0.129892  
9 H 0.196309  
10 H 0.195976  
11 C -0.371576  
12 C -0.089387  
13 C -0.446719  
14 H 0.175308  
15 H 0.159921  
16 H 0.162332  
17 C -0.453976  
18 H 0.180512  
19 H 0.158268  
20 H 0.139916  
21 H 0.147158  
22 H 0.187676  
23 H 0.179182  
24 H 0.195144  
25 H 0.200892  
26 H 0.219609  
27 H 0.237407  
28 H 0.206487  
29 H 0.237822  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -10.42460 Ha
2 - 2 - -10.39337 Ha
3 - 2 - -10.38554 Ha
4 - 2 - -10.38272 Ha
5 - 2 - -10.38220 Ha
6 - 2 - -10.36185 Ha
7 - 2 - -10.36066 Ha
8 - 2 - -10.35449 Ha
9 - 2 - -10.32725 Ha
10 - 2 - -10.31968 Ha
11 - 2 - -10.28470 Ha
12 - 2 - -10.27844 Ha
13 - 2 - -1.04369 Ha
14 - 2 - -0.98653 Ha
15 - 2 - -0.93648 Ha
16 - 2 - -0.92748 Ha
17 - 2 - -0.89838 Ha
18 - 2 - -0.84356 Ha
19 - 2 - -0.79673 Ha
20 - 2 - -0.78729 Ha
21 - 2 - -0.77499 Ha
22 - 2 - -0.73847 Ha
23 - 2 - -0.68914 Ha
24 - 2 - -0.67103 Ha
25 - 2 - -0.64952 Ha
26 - 2 - -0.62773 Ha
27 - 2 - -0.60247 Ha
28 - 2 - -0.59594 Ha
29 - 2 - -0.58863 Ha
30 - 2 - -0.58430 Ha
31 - 2 - -0.56735 Ha
32 - 2 - -0.55849 Ha
33 - 2 - -0.54778 Ha
34 - 2 - -0.53633 Ha
35 - 2 - -0.53101 Ha
36 - 2 - -0.51663 Ha
37 - 2 - -0.50363 Ha
38 - 2 - -0.49243 Ha
39 - 2 - -0.48125 Ha
40 - 2 - -0.46437 Ha
41 - 2 - -0.44786 Ha
42 - 2 - -0.44449 Ha
43 - 2 - -0.43036 Ha
44 - 2 - -0.42666 Ha
45 - 0 - -0.28571 Ha
46 - 0 - -0.17074 Ha
47 - 0 - -0.14546 Ha
48 - 0 - -0.05681 Ha
49 - 0 - -0.04930 Ha
50 - 0 - -0.03565 Ha
51 - 0 - -0.02186 Ha
52 - 0 - -0.01547 Ha
53 - 0 - -0.00513 Ha
54 - 0 - 0.00865 Ha
55 - 0 - 0.01896 Ha
56 - 0 - 0.02732 Ha
57 - 0 - 0.03063 Ha
58 - 0 - 0.03504 Ha
59 - 0 - 0.04709 Ha
60 - 0 - 0.05139 Ha
61 - 0 - 0.05467 Ha
62 - 0 - 0.06245 Ha
63 - 0 - 0.07221 Ha
64 - 0 - 0.07831 Ha
65 - 0 - 0.08520 Ha
66 - 0 - 0.09469 Ha
67 - 0 - 0.10209 Ha
68 - 0 - 0.11732 Ha
69 - 0 - 0.12268 Ha
70 - 0 - 0.14211 Ha
71 - 0 - 0.16765 Ha
72 - 0 - 0.17034 Ha
73 - 0 - 0.18283 Ha
74 - 0 - 0.19178 Ha
75 - 0 - 0.25948 Ha
76 - 0 - 0.30249 Ha
77 - 0 - 0.33438 Ha
78 - 0 - 0.33903 Ha
79 - 0 - 0.34773 Ha
80 - 0 - 0.35659 Ha
81 - 0 - 0.37475 Ha
82 - 0 - 0.37861 Ha
83 - 0 - 0.39784 Ha
84 - 0 - 0.40016 Ha
85 - 0 - 0.40885 Ha
86 - 0 - 0.41292 Ha
87 - 0 - 0.41911 Ha
88 - 0 - 0.42882 Ha
89 - 0 - 0.43787 Ha
90 - 0 - 0.44580 Ha
91 - 0 - 0.45759 Ha
92 - 0 - 0.46706 Ha
93 - 0 - 0.50140 Ha
94 - 0 - 0.52178 Ha
95 - 0 - 0.52800 Ha
96 - 0 - 0.53961 Ha
97 - 0 - 0.54880 Ha
98 - 0 - 0.55598 Ha
99 - 0 - 0.58546 Ha
100 - 0 - 0.59706 Ha
101 - 0 - 0.59881 Ha
102 - 0 - 0.61725 Ha
103 - 0 - 0.62383 Ha
104 - 0 - 0.65565 Ha
105 - 0 - 0.67313 Ha
106 - 0 - 0.68219 Ha
107 - 0 - 0.68834 Ha
108 - 0 - 0.69223 Ha
109 - 0 - 0.70632 Ha
110 - 0 - 0.71369 Ha
111 - 0 - 0.72922 Ha
112 - 0 - 0.74537 Ha
113 - 0 - 0.75272 Ha
114 - 0 - 0.76522 Ha
115 - 0 - 0.78353 Ha
116 - 0 - 0.78952 Ha
117 - 0 - 0.80057 Ha
118 - 0 - 0.80415 Ha
119 - 0 - 0.81465 Ha
120 - 0 - 0.82312 Ha
121 - 0 - 0.82905 Ha
122 - 0 - 0.83232 Ha
123 - 0 - 0.84285 Ha
124 - 0 - 0.85028 Ha
125 - 0 - 0.86835 Ha
126 - 0 - 0.88813 Ha
127 - 0 - 0.90276 Ha
128 - 0 - 0.91217 Ha
129 - 0 - 0.95058 Ha
130 - 0 - 0.99595 Ha
131 - 0 - 1.00873 Ha
132 - 0 - 1.04257 Ha
133 - 0 - 1.07080 Ha
134 - 0 - 1.08298 Ha
135 - 0 - 1.13040 Ha
136 - 0 - 1.18388 Ha
137 - 0 - 1.18613 Ha
138 - 0 - 1.23415 Ha
139 - 0 - 1.25865 Ha
140 - 0 - 1.27426 Ha
141 - 0 - 1.27620 Ha
142 - 0 - 1.29089 Ha
143 - 0 - 1.32516 Ha
144 - 0 - 1.32898 Ha
145 - 0 - 1.34929 Ha
146 - 0 - 1.35448 Ha
147 - 0 - 1.39262 Ha
148 - 0 - 1.44435 Ha
149 - 0 - 1.50645 Ha
150 - 0 - 1.54105 Ha
151 - 0 - 1.59054 Ha
152 - 0 - 1.61089 Ha
153 - 0 - 1.65120 Ha
154 - 0 - 1.65765 Ha
155 - 0 - 1.67498 Ha
156 - 0 - 1.69083 Ha
157 - 0 - 1.72254 Ha
158 - 0 - 1.73153 Ha
159 - 0 - 1.74135 Ha
160 - 0 - 1.75501 Ha
161 - 0 - 1.77919 Ha
162 - 0 - 1.79660 Ha
163 - 0 - 1.82063 Ha
164 - 0 - 1.84136 Ha
165 - 0 - 1.85292 Ha
166 - 0 - 1.87272 Ha
167 - 0 - 1.88301 Ha
168 - 0 - 1.89603 Ha
169 - 0 - 1.94682 Ha
170 - 0 - 1.95670 Ha
171 - 0 - 1.97628 Ha
172 - 0 - 1.98786 Ha
173 - 0 - 1.98948 Ha
174 - 0 - 2.03603 Ha
175 - 0 - 2.06927 Ha
176 - 0 - 2.08245 Ha
177 - 0 - 2.12904 Ha
178 - 0 - 2.13276 Ha
179 - 0 - 2.14559 Ha
180 - 0 - 2.15145 Ha
181 - 0 - 2.15824 Ha
182 - 0 - 2.19362 Ha
183 - 0 - 2.21086 Ha
184 - 0 - 2.22074 Ha
185 - 0 - 2.29853 Ha
186 - 0 - 2.30742 Ha
187 - 0 - 2.34157 Ha
188 - 0 - 2.36619 Ha
189 - 0 - 2.37984 Ha
190 - 0 - 2.40480 Ha
191 - 0 - 2.45050 Ha
192 - 0 - 2.46629 Ha
193 - 0 - 2.48548 Ha
194 - 0 - 2.56453 Ha
195 - 0 - 2.59191 Ha
196 - 0 - 2.61523 Ha
197 - 0 - 2.67358 Ha
198 - 0 - 2.69083 Ha
199 - 0 - 2.74702 Ha
200 - 0 - 2.77724 Ha
201 - 0 - 2.97145 Ha
202 - 0 - 3.21919 Ha
203 - 0 - 3.89093 Ha
204 - 0 - 3.94300 Ha
205 - 0 - 3.95797 Ha
206 - 0 - 3.98969 Ha
207 - 0 - 4.04036 Ha
208 - 0 - 4.13291 Ha
209 - 0 - 4.15298 Ha
210 - 0 - 4.18354 Ha
211 - 0 - 4.21986 Ha
212 - 0 - 4.31609 Ha
213 - 0 - 4.46629 Ha
214 - 0 - 4.55818 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.75356  
2 C 0.10027  
3 C -0.15677  
4 C -0.09566  
5 C -0.24152  
6 C 0.14875  
7 C -0.23501  
8 C -0.10274  
9 H 0.26314  
10 H 0.27405  
11 C -0.50223  
12 C -0.23190  
13 C -0.68461  
14 H 0.25465  
15 H 0.24181  
16 H 0.23865  
17 C -0.69182  
18 H 0.25748  
19 H 0.23609  
20 H 0.22882  
21 H 0.24574  
22 H 0.27682  
23 H 0.26388  
24 H 0.27327  
25 H 0.26582  
26 H 0.25726  
27 H 0.30368  
28 H 0.26166  
29 H 0.30397  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994274 - -10.354457047 Hartree
2 C1 Val(2s) 1.121930084 - -0.364861100 Hartree
3 C1 Ryd(3s) 0.000539402 - 1.142717873 Hartree
4 C1 Ryd(4s) 0.000011611 - 4.053356949 Hartree
5 C1 Val(2p) 1.176510923 - -0.248548085 Hartree
6 C1 Ryd(3p) 0.002148825 - 0.443395191 Hartree
7 C1 Val(2p) 1.184279107 - -0.241920409 Hartree
8 C1 Ryd(3p) 0.002132511 - 0.456132373 Hartree
9 C1 Val(2p) 1.261174357 - -0.266404735 Hartree
10 C1 Ryd(3p) 0.000745049 - 0.465761365 Hartree
11 C1 Ryd(3d) 0.001150752 - 2.042909990 Hartree
12 C1 Ryd(3d) 0.000891179 - 1.899793179 Hartree
13 C1 Ryd(3d) 0.000719880 - 1.783557397 Hartree
14 C1 Ryd(3d) 0.000374297 - 1.802591031 Hartree
15 C1 Ryd(3d) 0.000961359 - 1.863623698 Hartree
16 C2 Cor(1s) 1.999996472 - -10.424568281 Hartree
17 C2 Val(2s) 1.004442073 - -0.325395771 Hartree
18 C2 Ryd(3s) 0.000760478 - 0.957615537 Hartree
19 C2 Ryd(4s) 0.000071244 - 3.906727561 Hartree
20 C2 Val(2p) 1.037554121 - -0.187535152 Hartree
21 C2 Ryd(3p) 0.001438792 - 0.524810627 Hartree
22 C2 Val(2p) 1.109719623 - -0.248205318 Hartree
23 C2 Ryd(3p) 0.004300924 - 0.814889974 Hartree
24 C2 Val(2p) 0.736097658 - -0.286355448 Hartree
25 C2 Ryd(3p) 0.001374354 - 0.485389423 Hartree
26 C2 Ryd(3d) 0.000862076 - 2.099098485 Hartree
27 C2 Ryd(3d) 0.000874708 - 1.828206757 Hartree
28 C2 Ryd(3d) 0.000626823 - 1.733415164 Hartree
29 C2 Ryd(3d) 0.001135632 - 2.074604753 Hartree
30 C2 Ryd(3d) 0.000475606 - 1.848313177 Hartree
31 C3 Cor(1s) 1.999996628 - -10.385484942 Hartree
32 C3 Val(2s) 0.899133039 - -0.248825248 Hartree
33 C3 Ryd(3s) 0.000388130 - 0.840049195 Hartree
34 C3 Ryd(4s) 0.000086929 - 4.085752797 Hartree
35 C3 Val(2p) 1.098024162 - -0.206812383 Hartree
36 C3 Ryd(3p) 0.004540063 - 0.967721125 Hartree
37 C3 Val(2p) 1.091669837 - -0.213863373 Hartree
38 C3 Ryd(3p) 0.004065681 - 0.901524168 Hartree
39 C3 Val(2p) 1.054781997 - -0.273532300 Hartree
40 C3 Ryd(3p) 0.000936274 - 0.592323172 Hartree
41 C3 Ryd(3d) 0.000740046 - 2.222149804 Hartree
42 C3 Ryd(3d) 0.000463039 - 1.875882997 Hartree
43 C3 Ryd(3d) 0.000602454 - 1.910118401 Hartree
44 C3 Ryd(3d) 0.000798479 - 2.198244189 Hartree
45 C3 Ryd(3d) 0.000539111 - 1.965414514 Hartree
46 C4 Cor(1s) 1.999996317 - -10.382703619 Hartree
47 C4 Val(2s) 0.976049008 - -0.273882846 Hartree
48 C4 Ryd(3s) 0.000588196 - 1.064325984 Hartree
49 C4 Ryd(4s) 0.000062761 - 3.903677370 Hartree
50 C4 Val(2p) 1.076682471 - -0.182921284 Hartree
51 C4 Ryd(3p) 0.003884039 - 0.660070859 Hartree
52 C4 Val(2p) 1.112008628 - -0.215686118 Hartree
53 C4 Ryd(3p) 0.004235470 - 0.822165707 Hartree
54 C4 Val(2p) 0.917430718 - -0.268571175 Hartree
55 C4 Ryd(3p) 0.001131374 - 0.540425719 Hartree
56 C4 Ryd(3d) 0.000942632 - 2.128776413 Hartree
57 C4 Ryd(3d) 0.000738449 - 1.853953633 Hartree
58 C4 Ryd(3d) 0.000583770 - 1.822874669 Hartree
59 C4 Ryd(3d) 0.000780062 - 2.173007006 Hartree
60 C4 Ryd(3d) 0.000544862 - 1.926487101 Hartree
61 C5 Cor(1s) 1.999996210 - -10.360637074 Hartree
62 C5 Val(2s) 0.969610827 - -0.258581830 Hartree
63 C5 Ryd(3s) 0.000735990 - 1.043661833 Hartree
64 C5 Ryd(4s) 0.000065146 - 3.936657411 Hartree
65 C5 Val(2p) 1.107769698 - -0.184686726 Hartree
66 C5 Ryd(3p) 0.003944618 - 0.737683691 Hartree
67 C5 Val(2p) 1.152813411 - -0.212338284 Hartree
68 C5 Ryd(3p) 0.004684910 - 0.820435201 Hartree
69 C5 Val(2p) 0.997400710 - -0.255417102 Hartree
70 C5 Ryd(3p) 0.001034240 - 0.504727023 Hartree
71 C5 Ryd(3d) 0.000930189 - 2.105801247 Hartree
72 C5 Ryd(3d) 0.000530914 - 1.862268254 Hartree
73 C5 Ryd(3d) 0.000562494 - 1.871750090 Hartree
74 C5 Ryd(3d) 0.000857313 - 2.155821155 Hartree
75 C5 Ryd(3d) 0.000582108 - 1.949713700 Hartree
76 C6 Cor(1s) 1.999996018 - -10.393330186 Hartree
77 C6 Val(2s) 0.916956671 - -0.255912873 Hartree
78 C6 Ryd(3s) 0.000742037 - 0.991535684 Hartree
79 C6 Ryd(4s) 0.000054265 - 4.144059525 Hartree
80 C6 Val(2p) 1.068583030 - -0.185507166 Hartree
81 C6 Ryd(3p) 0.005153839 - 1.029093859 Hartree
82 C6 Val(2p) 1.031071934 - -0.186572255 Hartree
83 C6 Ryd(3p) 0.002943825 - 0.785102031 Hartree
84 C6 Val(2p) 0.820154959 - -0.250882021 Hartree
85 C6 Ryd(3p) 0.001996528 - 0.620908050 Hartree
86 C6 Ryd(3d) 0.000978097 - 2.213547155 Hartree
87 C6 Ryd(3d) 0.000710957 - 1.856294175 Hartree
88 C6 Ryd(3d) 0.000618726 - 1.943296077 Hartree
89 C6 Ryd(3d) 0.000734600 - 2.175300455 Hartree
90 C6 Ryd(3d) 0.000551859 - 1.969397072 Hartree
91 C7 Cor(1s) 1.999996067 - -10.361832230 Hartree
92 C7 Val(2s) 0.971049472 - -0.260297675 Hartree
93 C7 Ryd(3s) 0.000702149 - 1.070699573 Hartree
94 C7 Ryd(4s) 0.000061525 - 3.930086121 Hartree
95 C7 Val(2p) 1.083596780 - -0.178123687 Hartree
96 C7 Ryd(3p) 0.003660413 - 0.680243860 Hartree
97 C7 Val(2p) 1.147256055 - -0.212454288 Hartree
98 C7 Ryd(3p) 0.004807712 - 0.818893350 Hartree
99 C7 Val(2p) 1.019184524 - -0.262202642 Hartree
100 C7 Ryd(3p) 0.001225362 - 0.568768824 Hartree
101 C7 Ryd(3d) 0.000890024 - 2.131399249 Hartree
102 C7 Ryd(3d) 0.000533204 - 1.855487017 Hartree
103 C7 Ryd(3d) 0.000635510 - 1.843197920 Hartree
104 C7 Ryd(3d) 0.000812314 - 2.172915852 Hartree
105 C7 Ryd(3d) 0.000599497 - 1.932511599 Hartree
106 C8 Cor(1s) 1.999996279 - -10.382181844 Hartree
107 C8 Val(2s) 0.972346400 - -0.270790514 Hartree
108 C8 Ryd(3s) 0.000527352 - 1.090422811 Hartree
109 C8 Ryd(4s) 0.000059926 - 3.878834207 Hartree
110 C8 Val(2p) 1.100303661 - -0.190645613 Hartree
111 C8 Ryd(3p) 0.003676807 - 0.695801799 Hartree
112 C8 Val(2p) 1.117284814 - -0.213495374 Hartree
113 C8 Ryd(3p) 0.004084583 - 0.841920361 Hartree
114 C8 Val(2p) 0.899939266 - -0.260866537 Hartree
115 C8 Ryd(3p) 0.000983265 - 0.498044727 Hartree
116 C8 Ryd(3d) 0.001032632 - 2.103007374 Hartree
117 C8 Ryd(3d) 0.000651203 - 1.866048754 Hartree
118 C8 Ryd(3d) 0.000487152 - 1.855461530 Hartree
119 C8 Ryd(3d) 0.000750369 - 2.151236095 Hartree
120 C8 Ryd(3d) 0.000612076 - 1.939377519 Hartree
121 H9 Val(1s) 0.736060352 - -0.044949856 Hartree
122 H9 Ryd(2s) 0.000799868 - 0.476080079 Hartree
123 H10 Val(1s) 0.725166099 - -0.027628314 Hartree
124 H10 Ryd(2s) 0.000779637 - 0.451749574 Hartree
125 C11 Cor(1s) 1.999993892 - -10.327210825 Hartree
126 C11 Val(2s) 1.040277422 - -0.295987208 Hartree
127 C11 Ryd(3s) 0.000985745 - 1.343133509 Hartree
128 C11 Ryd(4s) 0.000036145 - 4.185734730 Hartree
129 C11 Val(2p) 1.023935376 - -0.184597804 Hartree
130 C11 Ryd(3p) 0.002007437 - 0.579894977 Hartree
131 C11 Val(2p) 1.273340696 - -0.233025013 Hartree
132 C11 Ryd(3p) 0.006170282 - 0.845878329 Hartree
133 C11 Val(2p) 1.149972687 - -0.211261123 Hartree
134 C11 Ryd(3p) 0.001456106 - 0.538028927 Hartree
135 C11 Ryd(3d) 0.000262136 - 1.901925285 Hartree
136 C11 Ryd(3d) 0.000449661 - 1.982444636 Hartree
137 C11 Ryd(3d) 0.001436541 - 2.007085416 Hartree
138 C11 Ryd(3d) 0.001276308 - 2.133864468 Hartree
139 C11 Ryd(3d) 0.000633578 - 1.883142315 Hartree
140 C12 Cor(1s) 1.999993864 - -10.319636859 Hartree
141 C12 Val(2s) 0.990859615 - -0.270194621 Hartree
142 C12 Ryd(3s) 0.000751008 - 1.432445514 Hartree
143 C12 Ryd(4s) 0.000044870 - 4.235238550 Hartree
144 C12 Val(2p) 1.038237530 - -0.172336345 Hartree
145 C12 Ryd(3p) 0.001910415 - 0.651617612 Hartree
146 C12 Val(2p) 1.125037788 - -0.180136978 Hartree
147 C12 Ryd(3p) 0.002315844 - 0.701858338 Hartree
148 C12 Val(2p) 1.066971114 - -0.176356925 Hartree
149 C12 Ryd(3p) 0.001761735 - 0.635998314 Hartree
150 C12 Ryd(3d) 0.000562336 - 1.861624934 Hartree
151 C12 Ryd(3d) 0.000865467 - 2.026958029 Hartree
152 C12 Ryd(3d) 0.001229172 - 2.061048635 Hartree
153 C12 Ryd(3d) 0.000914149 - 2.166908476 Hartree
154 C12 Ryd(3d) 0.000440140 - 1.919640007 Hartree
155 C13 Cor(1s) 1.999994383 - -10.278406353 Hartree
156 C13 Val(2s) 1.106313142 - -0.285285779 Hartree
157 C13 Ryd(3s) 0.000413482 - 1.234060309 Hartree
158 C13 Ryd(4s) 0.000027873 - 4.122728869 Hartree
159 C13 Val(2p) 1.072674830 - -0.155502119 Hartree
160 C13 Ryd(3p) 0.001492639 - 0.491230097 Hartree
161 C13 Val(2p) 1.248501746 - -0.182556999 Hartree
162 C13 Ryd(3p) 0.002301427 - 0.607760587 Hartree
163 C13 Val(2p) 1.246675068 - -0.182849070 Hartree
164 C13 Ryd(3p) 0.002001060 - 0.600141215 Hartree
165 C13 Ryd(3d) 0.000287382 - 1.808005278 Hartree
166 C13 Ryd(3d) 0.000995297 - 1.990317502 Hartree
167 C13 Ryd(3d) 0.001204097 - 1.982231015 Hartree
168 C13 Ryd(3d) 0.001168305 - 2.097085037 Hartree
169 C13 Ryd(3d) 0.000556181 - 1.867588257 Hartree
170 H14 Val(1s) 0.744691202 - 0.015979548 Hartree
171 H14 Ryd(2s) 0.000657563 - 0.573814263 Hartree
172 H15 Val(1s) 0.757495279 - 0.007400035 Hartree
173 H15 Ryd(2s) 0.000695219 - 0.576395872 Hartree
174 H16 Val(1s) 0.760393828 - 0.004333795 Hartree
175 H16 Ryd(2s) 0.000960361 - 0.582962700 Hartree
176 C17 Cor(1s) 1.999994503 - -10.284661129 Hartree
177 C17 Val(2s) 1.105157477 - -0.291327427 Hartree
178 C17 Ryd(3s) 0.000457427 - 1.228959577 Hartree
179 C17 Ryd(4s) 0.000026655 - 4.097373155 Hartree
180 C17 Val(2p) 1.243844739 - -0.189081212 Hartree
181 C17 Ryd(3p) 0.002279850 - 0.622108175 Hartree
182 C17 Val(2p) 1.102847201 - -0.165463269 Hartree
183 C17 Ryd(3p) 0.001073276 - 0.464041723 Hartree
184 C17 Val(2p) 1.229901293 - -0.187346679 Hartree
185 C17 Ryd(3p) 0.002010670 - 0.585635078 Hartree
186 C17 Ryd(3d) 0.000249778 - 1.768227273 Hartree
187 C17 Ryd(3d) 0.001101325 - 1.989848524 Hartree
188 C17 Ryd(3d) 0.001078507 - 2.031004802 Hartree
189 C17 Ryd(3d) 0.001280862 - 2.085321074 Hartree
190 C17 Ryd(3d) 0.000515216 - 1.826725603 Hartree
191 H18 Val(1s) 0.741853546 - 0.012595758 Hartree
192 H18 Ryd(2s) 0.000669443 - 0.569308796 Hartree
193 H19 Val(1s) 0.762832826 - -0.005250510 Hartree
194 H19 Ryd(2s) 0.001073374 - 0.576937360 Hartree
195 H20 Val(1s) 0.770362800 - -0.011269364 Hartree
196 H20 Ryd(2s) 0.000822181 - 0.606935991 Hartree
197 H21 Val(1s) 0.752264301 - -0.004107476 Hartree
198 H21 Ryd(2s) 0.001995168 - 0.571782450 Hartree
199 H22 Val(1s) 0.721969358 - -0.021197604 Hartree
200 H22 Ryd(2s) 0.001205754 - 0.562367245 Hartree
201 H23 Val(1s) 0.734647162 - -0.021276744 Hartree
202 H23 Ryd(2s) 0.001474115 - 0.562204273 Hartree
203 H24 Val(1s) 0.725910405 - -0.029152485 Hartree
204 H24 Ryd(2s) 0.000822831 - 0.450525265 Hartree
205 H25 Val(1s) 0.733297988 - -0.046359317 Hartree
206 H25 Ryd(2s) 0.000886920 - 0.433675064 Hartree
207 H26 Val(1s) 0.741473862 - -0.069301174 Hartree
208 H26 Ryd(2s) 0.001265217 - 0.450061950 Hartree
209 H27 Val(1s) 0.695765615 - -0.049982220 Hartree
210 H27 Ryd(2s) 0.000551292 - 0.509935113 Hartree
211 H28 Val(1s) 0.737827824 - -0.043230529 Hartree
212 H28 Ryd(2s) 0.000508487 - 0.562269407 Hartree
213 H29 Val(1s) 0.695483456 - -0.049838091 Hartree
214 H29 Ryd(2s) 0.000550582 - 0.510038381 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994274 - -10.354457047 Hartree
2 CR(1)C2 s(100.00%) 1.999996472 - -10.424568281 Hartree
3 CR(1)C3 s(100.00%) 1.999996628 - -10.385484942 Hartree
4 CR(1)C4 s(100.00%) 1.999996317 - -10.382703619 Hartree
5 CR(1)C5 s(100.00%) 1.999996210 - -10.360637074 Hartree
6 CR(1)C6 s(100.00%) 1.999996018 - -10.393330186 Hartree
7 CR(1)C7 s(100.00%) 1.999996067 - -10.361832230 Hartree
8 CR(1)C8 s(100.00%) 1.999996279 - -10.382181844 Hartree
9 CR(1)C11 s(100.00%) 1.999993892 - -10.327210825 Hartree
10 CR(1)C12 s(100.00%) 1.999993864 - -10.319636859 Hartree
11 CR(1)C13 s(100.00%) 1.999994383 - -10.278406353 Hartree
12 CR(1)C17 s(100.00%) 1.999994503 - -10.284661129 Hartree
13 BD(1)C1(C2) 1s(27.89%)p2.58(72.04%)d0.00(0.07%) 0.977605835 - -0.225006942 Hartree
14 BD(1)C2(C1) 2s(34.81%)p1.87(65.13%)d0.00(0.05%) 1.019299055 - -0.245336947 Hartree
15 BD(1)C1(H27) 1s(23.13%)p3.32(76.79%)d0.00(0.08%) 1.256592848 - -0.293883729 Hartree
16 BD(1)H27(C1) 27s(100.00%) 0.695765188 - -0.049524873 Hartree
17 BD(1)C1(H28) 1s(25.89%)p2.86(74.04%)d0.00(0.08%) 1.258924883 - -0.287843303 Hartree
18 BD(1)H28(C1) 28s(100.00%) 0.737827559 - -0.042879749 Hartree
19 BD(1)C1(H29) 1s(23.13%)p3.32(76.79%)d0.00(0.08%) 1.256685061 - -0.293916241 Hartree
20 BD(1)H29(C1) 29s(100.00%) 0.695483026 - -0.049379244 Hartree
21 BD(1)C2(C3) 2s(37.49%)p1.67(62.44%)d0.00(0.07%) 0.971492852 - -0.178536688 Hartree
22 BD(1)C3(C2) 3s(34.74%)p1.88(65.21%)d0.00(0.05%) 1.031411575 - -0.209029008 Hartree
23 BD(2)C2(C3) 2s(0.00%)p1.00(99.90%)d0.00(0.10%) 0.649550488 - -0.293546015 Hartree
24 BD(2)C3(C2) 3s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.045919579 - -0.287282998 Hartree
25 BD(1)C2(H26) 2s(27.67%)p2.61(72.23%)d0.00(0.09%) 1.251332994 - -0.311991083 Hartree
26 BD(1)H26(C2) 26s(100.00%) 0.741467342 - -0.067666603 Hartree
27 BD(1)C3(C4) 3s(32.30%)p2.09(67.65%)d0.00(0.05%) 1.033466570 - -0.219666948 Hartree
28 BD(1)C4(C3) 4s(33.41%)p1.99(66.52%)d0.00(0.07%) 0.964782076 - -0.187030171 Hartree
29 BD(1)C3(C8) 3s(32.88%)p2.04(67.07%)d0.00(0.05%) 1.034723577 - -0.220772692 Hartree
30 BD(1)C8(C3) 8s(33.31%)p2.00(66.62%)d0.00(0.07%) 0.967944711 - -0.184513229 Hartree
31 BD(1)C4(C5) 4s(36.74%)p1.72(63.20%)d0.00(0.06%) 0.999432582 - -0.163954722 Hartree
32 BD(1)C5(C4) 5s(35.81%)p1.79(64.12%)d0.00(0.07%) 0.993720603 - -0.160547190 Hartree
33 BD(2)C4(C5) 4s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.862794029 - -0.276345395 Hartree
34 BD(2)C5(C4) 5s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.984051893 - -0.270195470 Hartree
35 BD(1)C4(H25) 4s(29.76%)p2.36(70.17%)d0.00(0.07%) 1.259959999 - -0.296189504 Hartree
36 BD(1)H25(C4) 25s(100.00%) 0.733294845 - -0.045248654 Hartree
37 BD(1)C5(C6) 5s(34.18%)p1.92(65.75%)d0.00(0.07%) 0.987637584 - -0.177416079 Hartree
38 BD(1)C6(C5) 6s(33.12%)p2.02(66.82%)d0.00(0.06%) 1.012608290 - -0.192851287 Hartree
39 BD(1)C5(H24) 5s(29.94%)p2.34(69.99%)d0.00(0.07%) 1.267585462 - -0.284790737 Hartree
40 BD(1)H24(C5) 24s(100.00%) 0.725906889 - -0.027962784 Hartree
41 BD(1)C6(C7) 6s(33.33%)p2.00(66.61%)d0.00(0.06%) 1.013942446 - -0.194300626 Hartree
42 BD(1)C7(C6) 7s(34.18%)p1.92(65.75%)d0.00(0.07%) 0.986639471 - -0.178477852 Hartree
43 BD(1)C6(C11) 6s(33.49%)p1.98(66.47%)d0.00(0.04%) 1.042762677 - -0.221347606 Hartree
44 BD(1)C11(C6) 11s(27.13%)p2.68(72.80%)d0.00(0.07%) 0.954663440 - -0.184198954 Hartree
45 BD(1)C7(C8) 7s(35.84%)p1.79(64.08%)d0.00(0.07%) 0.992672019 - -0.161303393 Hartree
46 BD(1)C8(C7) 8s(36.69%)p1.72(63.24%)d0.00(0.06%) 1.000242483 - -0.163751190 Hartree
47 BD(2)C7(C8) 7s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.978626566 - -0.270545925 Hartree
48 BD(2)C8(C7) 8s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.869066308 - -0.276304967 Hartree
49 BD(1)C7(H10) 7s(29.91%)p2.34(70.02%)d0.00(0.07%) 1.268594388 - -0.284734276 Hartree
50 BD(1)H10(C7) 10s(100.00%) 0.725162597 - -0.026439684 Hartree
51 BD(1)C8(H9) 8s(29.91%)p2.34(70.02%)d0.00(0.07%) 1.257289075 - -0.294150531 Hartree
52 BD(1)H9(C8) 9s(100.00%) 0.736057656 - -0.043914785 Hartree
53 BD(1)C11(C12) 11s(26.79%)p2.73(73.18%)d0.00(0.04%) 1.029376940 - -0.211760555 Hartree
54 BD(1)C12(C11) 12s(23.61%)p3.23(76.33%)d0.00(0.06%) 0.933331436 - -0.188076873 Hartree
55 BD(1)C11(H22) 11s(22.72%)p3.40(77.19%)d0.00(0.08%) 1.253027034 - -0.255429874 Hartree
56 BD(1)H22(C11) 22s(100.00%) 0.721966608 - -0.020051989 Hartree
57 BD(1)C11(H23) 11s(23.34%)p3.28(76.58%)d0.00(0.08%) 1.255779531 - -0.255741449 Hartree
58 BD(1)H23(C11) 23s(100.00%) 0.734641635 - -0.019680865 Hartree
59 BD(1)C12(C13) 12s(26.95%)p2.71(73.00%)d0.00(0.05%) 1.029950356 - -0.183942072 Hartree
60 BD(1)C13(C12) 13s(28.26%)p2.54(71.68%)d0.00(0.06%) 0.960120014 - -0.157596800 Hartree
61 BD(1)C12(C17) 12s(27.01%)p2.70(72.94%)d0.00(0.05%) 1.021467907 - -0.185096216 Hartree
62 BD(1)C17(C12) 17s(28.52%)p2.50(71.43%)d0.00(0.06%) 0.976860301 - -0.165713008 Hartree
63 BD(1)C12(H21) 12s(22.44%)p3.45(77.47%)d0.00(0.09%) 1.239921775 - -0.227765201 Hartree
64 BD(1)H21(C12) 21s(100.00%) 0.752253637 - -0.001893684 Hartree
65 BD(1)C13(H14) 13s(23.92%)p3.18(75.99%)d0.00(0.08%) 1.244500915 - -0.209746101 Hartree
66 BD(1)H14(C13) 14s(100.00%) 0.744691071 - 0.016225577 Hartree
67 BD(1)C13(H15) 13s(24.05%)p3.16(75.87%)d0.00(0.09%) 1.237518075 - -0.209874495 Hartree
68 BD(1)H15(C13) 15s(100.00%) 0.757495149 - 0.007641987 Hartree
69 BD(1)C13(H16) 13s(23.73%)p3.21(76.18%)d0.00(0.09%) 1.237425424 - -0.211649268 Hartree
70 BD(1)H16(C13) 16s(100.00%) 0.760392673 - 0.005053889 Hartree
71 BD(1)C17(H18) 17s(23.98%)p3.17(75.93%)d0.00(0.08%) 1.249647276 - -0.216303371 Hartree
72 BD(1)H18(C17) 18s(100.00%) 0.741853323 - 0.012919232 Hartree
73 BD(1)C17(H19) 17s(23.59%)p3.23(76.32%)d0.00(0.09%) 1.235215430 - -0.218507028 Hartree
74 BD(1)H19(C17) 19s(100.00%) 0.762831284 - -0.004421506 Hartree
75 BD(1)C17(H20) 17s(23.87%)p3.19(76.04%)d0.00(0.09%) 1.225283488 - -0.215919508 Hartree
76 BD(1)H20(C17) 20s(100.00%) 0.770362613 - -0.010981240 Hartree
77 RY(1)C1 s(0.22%)p99.99(94.90%)d22.56(4.88%) 0.770361934 - -0.264016865 Hartree
78 RY(2)C1 s(16.47%)p5.00(82.42%)d0.07(1.11%) 0.002775819 - 0.615098507 Hartree
79 RY(3)C1 s(0.00%)p1.00(52.35%)d0.91(47.65%) 0.000490476 - 0.524941494 Hartree
80 RY(4)C1 s(24.95%)p0.15(3.83%)d2.86(71.23%) 0.000429855 - 1.169997486 Hartree
81 RY(5)C1 s(0.01%)p1.00(47.21%)d1.12(52.78%) 0.000035648 - 2.475987907 Hartree
82 RY(6)C1 s(64.13%)p0.15(9.89%)d0.41(25.98%) 0.000015948 - 1.156853120 Hartree
83 RY(7)C1 s(45.15%)p0.14(6.48%)d1.07(48.36%) 0.000007597 - 1.273827416 Hartree
84 RY(8)C1 s(20.77%)p0.11(2.21%)d3.71(77.03%) 0.000003003 - 2.210110251 Hartree
85 RY(9)C1 s(0.43%)p1.24(0.53%)d99.99(99.04%) 0.000001479 - 2.371892588 Hartree
86 RY(10)C1 s(27.85%)p0.02(0.52%)d2.57(71.64%) 0.000000476 - 1.735907704 Hartree
87 RY(1)C2 s(1.89%)p48.11(90.91%)d3.81(7.20%) 0.000000409 - 2.398138462 Hartree
88 RY(2)C2 s(0.00%)p1.00(58.29%)d0.72(41.71%) 0.004851110 - 0.997425077 Hartree
89 RY(3)C2 s(1.36%)p61.91(83.93%)d10.85(14.72%) 0.001437871 - 0.976596757 Hartree
90 RY(4)C2 s(53.38%)p0.08(4.20%)d0.79(42.42%) 0.001155470 - 0.781575912 Hartree
91 RY(5)C2 s(0.00%)p1.00(41.02%)d1.44(58.97%) 0.000320305 - 1.407773937 Hartree
92 RY(6)C2 s(65.05%)p0.12(8.10%)d0.41(26.84%) 0.000170311 - 1.190202053 Hartree
93 RY(7)C2 s(28.99%)p0.20(5.75%)d2.25(65.26%) 0.000085745 - 2.470729591 Hartree
94 RY(8)C2 s(0.00%)p1.00(0.79%)d99.99(99.21%) 0.000018973 - 2.008744878 Hartree
95 RY(9)C2 s(44.44%)p0.15(6.51%)d1.10(49.05%) 0.000014616 - 1.569302324 Hartree
96 RY(10)C2 s(4.92%)p0.16(0.79%)d19.16(94.29%) 0.000003601 - 2.719865613 Hartree
97 RY(1)C3 s(1.15%)p81.17(93.24%)d4.88(5.61%) 0.000000723 - 2.132774361 Hartree
98 RY(2)C3 s(1.13%)p82.16(92.59%)d5.57(6.28%) 0.005190568 - 1.085161479 Hartree
99 RY(3)C3 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.004409783 - 1.119090324 Hartree
100 RY(4)C3 s(0.07%)p99.99(51.15%)d99.99(48.77%) 0.000593064 - 1.721562879 Hartree
101 RY(5)C3 s(68.88%)p0.07(5.03%)d0.38(26.09%) 0.000461309 - 1.119414174 Hartree
102 RY(6)C3 s(61.25%)p0.02(1.40%)d0.61(37.35%) 0.000217088 - 1.268922384 Hartree
103 RY(7)C3 s(0.62%)p77.83(48.59%)d81.35(50.79%) 0.000150850 - 2.482880170 Hartree
104 RY(8)C3 s(24.72%)p0.20(4.83%)d2.85(70.45%) 0.000119729 - 1.152880358 Hartree
105 RY(9)C3 s(39.85%)p0.08(3.20%)d1.43(56.95%) 0.000085239 - 2.512926794 Hartree
106 RY(10)C3 s(2.41%)p0.01(0.02%)d40.56(97.58%) 0.000019971 - 2.945608352 Hartree
107 RY(1)C4 s(0.34%)p99.99(92.77%)d19.99(6.88%) 0.000000338 - 2.144451790 Hartree
108 RY(2)C4 s(0.34%)p99.99(97.08%)d7.54(2.58%) 0.004854106 - 1.093026237 Hartree
109 RY(3)C4 s(0.01%)p99.99(26.58%)d99.99(73.41%) 0.002474750 - 0.647949210 Hartree
110 RY(4)C4 s(23.22%)p1.97(45.68%)d1.34(31.11%) 0.000759013 - 1.417409455 Hartree
111 RY(5)C4 s(62.21%)p0.27(16.57%)d0.34(21.23%) 0.000254551 - 0.935730662 Hartree
112 RY(6)C4 s(24.71%)p0.07(1.77%)d2.98(73.52%) 0.000233217 - 1.023773165 Hartree
113 RY(7)C4 s(72.91%)p0.03(2.42%)d0.34(24.67%) 0.000078641 - 2.275365862 Hartree
114 RY(8)C4 s(14.19%)p0.35(4.98%)d5.70(80.83%) 0.000030636 - 3.427907922 Hartree
115 RY(9)C4 s(0.11%)p99.99(11.32%)d99.99(88.58%) 0.000005958 - 2.364824087 Hartree
116 RY(10)C4 s(2.05%)p0.50(1.02%)d47.37(96.93%) 0.000001197 - 1.570569787 Hartree
117 RY(1)C5 s(0.16%)p99.99(93.04%)d41.78(6.80%) 0.000001685 - 2.121666443 Hartree
118 RY(2)C5 s(0.20%)p99.99(97.70%)d10.51(2.10%) 0.005000363 - 1.111326401 Hartree
119 RY(3)C5 s(7.57%)p10.77(81.53%)d1.44(10.90%) 0.002414999 - 0.639791659 Hartree
120 RY(4)C5 s(14.33%)p0.13(1.91%)d5.85(83.76%) 0.000448869 - 0.626414241 Hartree
121 RY(5)C5 s(60.43%)p0.20(12.05%)d0.46(27.52%) 0.000287879 - 1.637510408 Hartree
122 RY(6)C5 s(28.87%)p0.05(1.37%)d2.42(69.76%) 0.000234325 - 1.147591508 Hartree
123 RY(7)C5 s(86.21%)p0.01(0.95%)d0.15(12.84%) 0.000074125 - 2.239093397 Hartree
124 RY(8)C5 s(0.55%)p8.19(4.52%)d99.99(94.92%) 0.000039488 - 3.722745384 Hartree
125 RY(9)C5 s(1.18%)p5.96(7.01%)d78.04(91.82%) 0.000017432 - 1.663569643 Hartree
126 RY(10)C5 s(0.56%)p0.22(0.13%)d99.99(99.31%) 0.000007532 - 2.018629036 Hartree
127 RY(1)C6 s(1.82%)p50.27(91.63%)d3.59(6.54%) 0.000002014 - 2.163773462 Hartree
128 RY(2)C6 s(0.14%)p99.99(94.21%)d41.40(5.66%) 0.005046721 - 1.156188899 Hartree
129 RY(3)C6 s(7.17%)p10.51(75.33%)d2.44(17.50%) 0.003014495 - 0.926386347 Hartree
130 RY(4)C6 s(0.44%)p1.06(0.46%)d99.99(99.10%) 0.001941505 - 0.831483171 Hartree
131 RY(5)C6 s(74.03%)p0.01(1.02%)d0.34(24.95%) 0.000570187 - 1.751560967 Hartree
132 RY(6)C6 s(0.17%)p31.20(5.17%)d99.99(94.67%) 0.000472777 - 1.288011983 Hartree
133 RY(7)C6 s(19.74%)p0.86(16.97%)d3.21(63.29%) 0.000343905 - 2.171035097 Hartree
134 RY(8)C6 s(55.81%)p0.19(10.47%)d0.60(33.71%) 0.000099996 - 1.869082136 Hartree
135 RY(9)C6 s(36.19%)p0.13(4.58%)d1.64(59.23%) 0.000061026 - 2.735540329 Hartree
136 RY(10)C6 s(4.54%)p0.07(0.30%)d20.95(95.16%) 0.000015763 - 2.836818507 Hartree
137 RY(1)C7 s(0.06%)p99.99(93.16%)d99.99(6.78%) 0.000009607 - 2.156068714 Hartree
138 RY(2)C7 s(0.22%)p99.99(97.83%)d9.00(1.95%) 0.005095367 - 1.109644533 Hartree
139 RY(3)C7 s(4.21%)p19.15(80.57%)d3.62(15.22%) 0.002326409 - 0.634290315 Hartree
140 RY(4)C7 s(11.13%)p0.45(4.97%)d7.53(83.89%) 0.000390081 - 0.685603677 Hartree
141 RY(5)C7 s(62.11%)p0.15(9.55%)d0.46(28.34%) 0.000297187 - 1.633785329 Hartree
142 RY(6)C7 s(27.58%)p0.06(1.60%)d2.57(70.82%) 0.000223466 - 1.184062611 Hartree
143 RY(7)C7 s(91.76%)p0.01(0.64%)d0.08(7.59%) 0.000078058 - 2.033047645 Hartree
144 RY(8)C7 s(0.98%)p4.40(4.30%)d96.84(94.72%) 0.000041589 - 3.861282905 Hartree
145 RY(9)C7 s(0.72%)p8.76(6.34%)d99.99(92.94%) 0.000018817 - 1.718355182 Hartree
146 RY(10)C7 s(1.30%)p0.95(1.23%)d75.14(97.47%) 0.000007836 - 2.006280518 Hartree
147 RY(1)C8 s(0.25%)p99.99(92.18%)d30.83(7.58%) 0.000003289 - 2.119833806 Hartree
148 RY(2)C8 s(0.38%)p99.99(97.56%)d5.38(2.06%) 0.004456436 - 1.105173402 Hartree
149 RY(3)C8 s(0.02%)p99.99(35.64%)d99.99(64.34%) 0.002408016 - 0.641509384 Hartree
150 RY(4)C8 s(5.29%)p9.61(50.85%)d8.29(43.86%) 0.000752818 - 1.296321220 Hartree
151 RY(5)C8 s(83.37%)p0.04(3.74%)d0.15(12.89%) 0.000238659 - 1.012202943 Hartree
152 RY(6)C8 s(22.80%)p0.07(1.56%)d3.32(75.64%) 0.000212667 - 1.024173329 Hartree
153 RY(7)C8 s(69.50%)p0.04(2.71%)d0.40(27.79%) 0.000079608 - 2.307451303 Hartree
154 RY(8)C8 s(17.07%)p0.30(5.16%)d4.56(77.77%) 0.000033267 - 3.376026194 Hartree
155 RY(9)C8 s(0.01%)p1.00(10.75%)d8.30(89.24%) 0.000009254 - 2.432122950 Hartree
156 RY(10)C8 s(1.39%)p0.03(0.04%)d70.94(98.57%) 0.000005274 - 1.539746186 Hartree
157 RY(1)H9 s(100.00%) 0.000000928 - 2.168350145 Hartree
158 RY(1)H10 s(100.00%) 0.000802564 - 0.475045008 Hartree
159 RY(1)C11 s(0.18%)p99.99(96.12%)d20.34(3.70%) 0.000783139 - 0.450560944 Hartree
160 RY(2)C11 s(13.33%)p5.44(72.51%)d1.06(14.17%) 0.005888063 - 0.972978470 Hartree
161 RY(3)C11 s(16.56%)p3.82(63.22%)d1.22(20.22%) 0.002071154 - 0.896066548 Hartree
162 RY(4)C11 s(61.82%)p0.39(24.02%)d0.23(14.16%) 0.000663596 - 1.020992615 Hartree
163 RY(5)C11 s(2.59%)p0.29(0.75%)d37.25(96.66%) 0.000430806 - 1.267382822 Hartree
164 RY(6)C11 s(17.99%)p0.42(7.60%)d4.14(74.42%) 0.000223162 - 1.867294010 Hartree
165 RY(7)C11 s(8.21%)p3.15(25.85%)d8.03(65.94%) 0.000051254 - 2.289451032 Hartree
166 RY(8)C11 s(24.20%)p0.12(2.92%)d3.01(72.89%) 0.000039281 - 1.636830074 Hartree
167 RY(9)C11 s(3.97%)p1.23(4.89%)d22.97(91.14%) 0.000016018 - 2.353488865 Hartree
168 RY(10)C11 s(51.17%)p0.05(2.39%)d0.91(46.44%) 0.000006605 - 2.019479737 Hartree
169 RY(1)C12 s(8.55%)p9.37(80.11%)d1.33(11.34%) 0.000003236 - 3.059428102 Hartree
170 RY(2)C12 s(0.66%)p99.99(92.51%)d10.28(6.83%) 0.003044985 - 1.040903426 Hartree
171 RY(3)C12 s(1.21%)p70.75(85.87%)d10.65(12.92%) 0.001859778 - 0.796641773 Hartree
172 RY(4)C12 s(3.57%)p0.97(3.46%)d26.03(92.97%) 0.001114519 - 0.838426780 Hartree
173 RY(5)C12 s(0.94%)p2.78(2.61%)d99.99(96.45%) 0.000437077 - 1.892692937 Hartree
174 RY(6)C12 s(15.61%)p0.07(1.07%)d5.34(83.32%) 0.000314910 - 1.814455196 Hartree
175 RY(7)C12 s(55.58%)p0.07(3.80%)d0.73(40.62%) 0.000186609 - 2.156906963 Hartree
176 RY(8)C12 s(0.50%)p23.66(11.77%)d99.99(87.73%) 0.000142775 - 2.238613785 Hartree
177 RY(9)C12 s(41.47%)p0.41(16.80%)d1.01(41.73%) 0.000101192 - 1.826880422 Hartree
178 RY(10)C12 s(71.91%)p0.03(2.25%)d0.36(25.84%) 0.000025232 - 1.652538940 Hartree
179 RY(1)C13 s(0.94%)p95.99(90.44%)d9.15(8.62%) 0.000002633 - 3.421133681 Hartree
180 RY(2)C13 s(2.98%)p29.17(86.93%)d3.38(10.09%) 0.002562778 - 0.785562291 Hartree
181 RY(3)C13 s(69.09%)p0.31(21.44%)d0.14(9.47%) 0.002037210 - 0.806455704 Hartree
182 RY(4)C13 s(21.68%)p3.49(75.74%)d0.12(2.58%) 0.000327626 - 1.277955876 Hartree
183 RY(5)C13 s(0.89%)p6.48(5.74%)d99.99(93.37%) 0.000094851 - 0.905494331 Hartree
184 RY(6)C13 s(1.65%)p1.24(2.06%)d58.22(96.29%) 0.000010871 - 1.703421074 Hartree
185 RY(7)C13 s(6.30%)p1.10(6.95%)d13.76(86.75%) 0.000009859 - 1.736420149 Hartree
186 RY(8)C13 s(6.76%)p0.16(1.06%)d13.64(92.18%) 0.000001870 - 1.876127537 Hartree
187 RY(9)C13 s(87.16%)p0.05(4.09%)d0.10(8.75%) 0.000002191 - 2.134893484 Hartree
188 RY(10)C13 s(2.58%)p2.26(5.83%)d35.53(91.59%) 0.000000252 - 3.557963202 Hartree
189 RY(1)H14 s(100.00%) 0.000000594 - 1.999527216 Hartree
190 RY(1)H15 s(100.00%) 0.000657694 - 0.573568234 Hartree
191 RY(1)H16 s(100.00%) 0.000695348 - 0.576153919 Hartree
192 RY(1)C17 s(1.49%)p59.87(89.00%)d6.40(9.52%) 0.000961516 - 0.582242606 Hartree
193 RY(2)C17 s(4.44%)p19.39(85.99%)d2.16(9.57%) 0.002366743 - 0.797077099 Hartree
194 RY(3)C17 s(68.18%)p0.31(21.46%)d0.15(10.36%) 0.001932606 - 0.798195688 Hartree
195 RY(4)C17 s(20.25%)p3.86(78.20%)d0.08(1.55%) 0.000374014 - 1.254881453 Hartree
196 RY(5)C17 s(2.89%)p3.35(9.69%)d30.23(87.42%) 0.000103310 - 0.794676278 Hartree
197 RY(6)C17 s(2.25%)p0.59(1.33%)d42.93(96.42%) 0.000020721 - 1.732328868 Hartree
198 RY(7)C17 s(1.92%)p1.86(3.57%)d49.28(94.51%) 0.000009451 - 1.856250237 Hartree
199 RY(8)C17 s(6.35%)p0.49(3.14%)d14.24(90.50%) 0.000005030 - 1.794088385 Hartree
200 RY(9)C17 s(68.00%)p0.04(2.90%)d0.43(29.10%) 0.000004185 - 1.927512359 Hartree
201 RY(10)C17 s(24.28%)p0.21(4.99%)d2.91(70.74%) 0.000000696 - 3.276166925 Hartree
202 RY(1)H18 s(100.00%) 0.000001025 - 2.451292019 Hartree
203 RY(1)H19 s(100.00%) 0.000669666 - 0.568985321 Hartree
204 RY(1)H20 s(100.00%) 0.001074916 - 0.576108356 Hartree
205 RY(1)H21 s(100.00%) 0.000822367 - 0.606647867 Hartree
206 RY(1)H22 s(100.00%) 0.002005832 - 0.569568658 Hartree
207 RY(1)H23 s(100.00%) 0.001208504 - 0.561221630 Hartree
208 RY(1)H24 s(100.00%) 0.001479642 - 0.560608394 Hartree
209 RY(1)H25 s(100.00%) 0.000826348 - 0.449335564 Hartree
210 RY(1)H26 s(100.00%) 0.000890063 - 0.432564401 Hartree
211 RY(1)H27 s(100.00%) 0.001271737 - 0.448427379 Hartree
212 RY(1)H28 s(100.00%) 0.000551719 - 0.509477766 Hartree
213 RY(1)H29 s(100.00%) 0.000508753 - 0.561918627 Hartree
214 0.000551012 - 0.509579534 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999994274 - -10.354457047 Hartree
2 CR(1)C2 2 1.999996472 - -10.424568281 Hartree
3 CR(1)C3 3 1.999996628 - -10.385484942 Hartree
4 CR(1)C4 4 1.999996317 - -10.382703619 Hartree
5 CR(1)C5 5 1.999996210 - -10.360637074 Hartree
6 CR(1)C6 6 1.999996018 - -10.393330186 Hartree
7 CR(1)C7 7 1.999996067 - -10.361832230 Hartree
8 CR(1)C8 8 1.999996279 - -10.382181844 Hartree
9 CR(1)C11 9 1.999993892 - -10.327210825 Hartree
10 CR(1)C12 10 1.999993864 - -10.319636859 Hartree
11 CR(1)C13 11 1.999994383 - -10.278406353 Hartree
12 CR(1)C17 12 1.999994503 - -10.284661129 Hartree
13 BD(1)C1-C2 13, 14 1.990529019 - -0.744264257 Hartree
14 BD(1)C1-H27 15, 16 1.946306857 - -0.629638085 Hartree
15 BD(1)C1-H28 17, 18 1.989594164 - -0.640153099 Hartree
16 BD(1)C1-H29 19, 20 1.946104836 - -0.629594121 Hartree
17 BD(1)C2-C3 21, 22 1.983600000 - -0.797778785 Hartree
18 BD(2)C2-C3 23, 24 1.580181631 - -0.431397400 Hartree
19 BD(1)C2-H26 25, 26 1.980349231 - -0.674756987 Hartree
20 BD(1)C3-C4 27, 28 1.975461630 - -0.749294374 Hartree
21 BD(1)C3-C8 29, 30 1.976148280 - -0.752092101 Hartree
22 BD(1)C4-C5 31, 32 1.982626569 - -0.770682477 Hartree
23 BD(2)C4-C5 33, 34 1.677642339 - -0.421286491 Hartree
24 BD(1)C4-H25 35, 36 1.982163840 - -0.658220841 Hartree
25 BD(1)C5-C6 37, 38 1.977913675 - -0.750775909 Hartree
26 BD(1)C5-H24 39, 40 1.980859452 - -0.642253500 Hartree
27 BD(1)C6-C7 41, 42 1.978496498 - -0.751119947 Hartree
28 BD(1)C6-C11 43, 44 1.979929222 - -0.698801201 Hartree
29 BD(1)C7-C8 45, 46 1.982381361 - -0.770440353 Hartree
30 BD(2)C7-C8 47, 48 1.684012761 - -0.421811419 Hartree
31 BD(1)C7-H10 49, 50 1.981168749 - -0.642050548 Hartree
32 BD(1)C8-H9 51, 52 1.981484341 - -0.659458887 Hartree
33 BD(1)C11-C12 53, 54 1.936412413 - -0.619729246 Hartree
34 BD(1)C11-H22 55, 56 1.964418077 - -0.596301623 Hartree
35 BD(1)C11-H23 57, 58 1.978081588 - -0.598188894 Hartree
36 BD(1)C12-C13 59, 60 1.978472057 - -0.618515151 Hartree
37 BD(1)C12-C17 61, 62 1.984369038 - -0.623968264 Hartree
38 BD(1)C12-H21 63, 64 1.972897881 - -0.574264888 Hartree
39 BD(1)C13-H14 65, 66 1.984415620 - -0.559550577 Hartree
40 BD(1)C13-H15 67, 68 1.989832694 - -0.562939958 Hartree
41 BD(1)C13-H16 69, 70 1.990298320 - -0.561771859 Hartree
42 BD(1)C17-H18 71, 72 1.986255757 - -0.565077122 Hartree
43 BD(1)C17-H19 73, 74 1.990182295 - -0.568624467 Hartree
44 BD(1)C17-H20 75, 76 1.989692877 - -0.573384874 Hartree
45 LV(1)C6 75, 76 0.770361934 - -0.264016865 Hartree
46 BD*(1)C1-C2 0.006375871 - 0.273920369 Hartree
47 BD*(1)C1-H27 0.006051179 - 0.286229483 Hartree
48 BD*(1)C1-H28 0.007158279 - 0.309430046 Hartree
49 BD*(1)C1-H29 0.006063252 - 0.286298636 Hartree
50 BD*(1)C2-C3 0.019304426 - 0.410213089 Hartree
51 BD*(2)C2-C3 0.115288436 - -0.149431613 Hartree
52 BD*(1)C2-H26 0.012451104 - 0.295099301 Hartree
53 BD*(1)C3-C4 0.022787016 - 0.342597255 Hartree
54 BD*(1)C3-C8 0.026520008 - 0.346806180 Hartree
55 BD*(1)C4-C5 0.010526616 - 0.446180565 Hartree
56 BD*(2)C4-C5 0.169203583 - -0.125254374 Hartree
57 BD*(1)C4-H25 0.011091004 - 0.316782683 Hartree
58 BD*(1)C5-C6 0.022332200 - 0.380508543 Hartree
59 BD*(1)C5-H24 0.012632899 - 0.329499979 Hartree
60 BD*(1)C6-C7 0.022085420 - 0.378341470 Hartree
61 BD*(1)C6-C11 0.017496894 - 0.293254642 Hartree
62 BD*(1)C7-C8 0.010533141 - 0.445385770 Hartree
63 BD*(2)C7-C8 0.163680113 - -0.125039473 Hartree
64 BD*(1)C7-H10 0.012588236 - 0.330876588 Hartree
65 BD*(1)C8-H9 0.011862390 - 0.321393572 Hartree
66 BD*(1)C11-C12 0.026295963 - 0.219891818 Hartree
67 BD*(1)C11-H22 0.010575564 - 0.320819759 Hartree
68 BD*(1)C11-H23 0.012339578 - 0.322766580 Hartree
69 BD*(1)C12-C13 0.011598313 - 0.276976279 Hartree
70 BD*(1)C12-C17 0.013959170 - 0.273159041 Hartree
71 BD*(1)C12-H21 0.019277530 - 0.344606003 Hartree
72 BD*(1)C13-H14 0.004776367 - 0.366030053 Hartree
73 BD*(1)C13-H15 0.005180531 - 0.360707450 Hartree
74 BD*(1)C13-H16 0.007519777 - 0.355176479 Hartree
75 BD*(1)C17-H18 0.005244842 - 0.361692983 Hartree
76 BD*(1)C17-H19 0.007864418 - 0.345695932 Hartree
77 BD*(1)C17-H20 0.005953224 - 0.346484126 Hartree
78 RY(1)C1 77 0.002775819 - 0.615098507 Hartree
79 RY(2)C1 78 0.000490476 - 0.524941494 Hartree
80 RY(3)C1 79 0.000429855 - 1.169997486 Hartree
81 RY(4)C1 80 0.000035648 - 2.475987907 Hartree
82 RY(5)C1 81 0.000015948 - 1.156853120 Hartree
83 RY(6)C1 82 0.000007597 - 1.273827416 Hartree
84 RY(7)C1 83 0.000003003 - 2.210110251 Hartree
85 RY(8)C1 84 0.000001479 - 2.371892588 Hartree
86 RY(9)C1 85 0.000000476 - 1.735907704 Hartree
87 RY(10)C1 86 0.000000409 - 2.398138462 Hartree
88 RY(1)C2 87 0.004851110 - 0.997425077 Hartree
89 RY(2)C2 88 0.001437871 - 0.976596757 Hartree
90 RY(3)C2 89 0.001155470 - 0.781575912 Hartree
91 RY(4)C2 90 0.000320305 - 1.407773937 Hartree
92 RY(5)C2 91 0.000170311 - 1.190202053 Hartree
93 RY(6)C2 92 0.000085745 - 2.470729591 Hartree
94 RY(7)C2 93 0.000018973 - 2.008744878 Hartree
95 RY(8)C2 94 0.000014616 - 1.569302324 Hartree
96 RY(9)C2 95 0.000003601 - 2.719865613 Hartree
97 RY(10)C2 96 0.000000723 - 2.132774361 Hartree
98 RY(1)C3 97 0.005190568 - 1.085161479 Hartree
99 RY(2)C3 98 0.004409783 - 1.119090324 Hartree
100 RY(3)C3 99 0.000593064 - 1.721562879 Hartree
101 RY(4)C3 100 0.000461309 - 1.119414174 Hartree
102 RY(5)C3 101 0.000217088 - 1.268922384 Hartree
103 RY(6)C3 102 0.000150850 - 2.482880170 Hartree
104 RY(7)C3 103 0.000119729 - 1.152880358 Hartree
105 RY(8)C3 104 0.000085239 - 2.512926794 Hartree
106 RY(9)C3 105 0.000019971 - 2.945608352 Hartree
107 RY(10)C3 106 0.000000338 - 2.144451790 Hartree
108 RY(1)C4 107 0.004854106 - 1.093026237 Hartree
109 RY(2)C4 108 0.002474750 - 0.647949210 Hartree
110 RY(3)C4 109 0.000759013 - 1.417409455 Hartree
111 RY(4)C4 110 0.000254551 - 0.935730662 Hartree
112 RY(5)C4 111 0.000233217 - 1.023773165 Hartree
113 RY(6)C4 112 0.000078641 - 2.275365862 Hartree
114 RY(7)C4 113 0.000030636 - 3.427907922 Hartree
115 RY(8)C4 114 0.000005958 - 2.364824087 Hartree
116 RY(9)C4 115 0.000001197 - 1.570569787 Hartree
117 RY(10)C4 116 0.000001685 - 2.121666443 Hartree
118 RY(1)C5 117 0.005000363 - 1.111326401 Hartree
119 RY(2)C5 118 0.002414999 - 0.639791659 Hartree
120 RY(3)C5 119 0.000448869 - 0.626414241 Hartree
121 RY(4)C5 120 0.000287879 - 1.637510408 Hartree
122 RY(5)C5 121 0.000234325 - 1.147591508 Hartree
123 RY(6)C5 122 0.000074125 - 2.239093397 Hartree
124 RY(7)C5 123 0.000039488 - 3.722745384 Hartree
125 RY(8)C5 124 0.000017432 - 1.663569643 Hartree
126 RY(9)C5 125 0.000007532 - 2.018629036 Hartree
127 RY(10)C5 126 0.000002014 - 2.163773462 Hartree
128 RY(1)C6 127 0.005046721 - 1.156188899 Hartree
129 RY(2)C6 128 0.003014495 - 0.926386347 Hartree
130 RY(3)C6 129 0.001941505 - 0.831483171 Hartree
131 RY(4)C6 130 0.000570187 - 1.751560967 Hartree
132 RY(5)C6 131 0.000472777 - 1.288011983 Hartree
133 RY(6)C6 132 0.000343905 - 2.171035097 Hartree
134 RY(7)C6 133 0.000099996 - 1.869082136 Hartree
135 RY(8)C6 134 0.000061026 - 2.735540329 Hartree
136 RY(9)C6 135 0.000015763 - 2.836818507 Hartree
137 RY(10)C6 136 0.000009607 - 2.156068714 Hartree
138 RY(1)C7 137 0.005095367 - 1.109644533 Hartree
139 RY(2)C7 138 0.002326409 - 0.634290315 Hartree
140 RY(3)C7 139 0.000390081 - 0.685603677 Hartree
141 RY(4)C7 140 0.000297187 - 1.633785329 Hartree
142 RY(5)C7 141 0.000223466 - 1.184062611 Hartree
143 RY(6)C7 142 0.000078058 - 2.033047645 Hartree
144 RY(7)C7 143 0.000041589 - 3.861282905 Hartree
145 RY(8)C7 144 0.000018817 - 1.718355182 Hartree
146 RY(9)C7 145 0.000007836 - 2.006280518 Hartree
147 RY(10)C7 146 0.000003289 - 2.119833806 Hartree
148 RY(1)C8 147 0.004456436 - 1.105173402 Hartree
149 RY(2)C8 148 0.002408016 - 0.641509384 Hartree
150 RY(3)C8 149 0.000752818 - 1.296321220 Hartree
151 RY(4)C8 150 0.000238659 - 1.012202943 Hartree
152 RY(5)C8 151 0.000212667 - 1.024173329 Hartree
153 RY(6)C8 152 0.000079608 - 2.307451303 Hartree
154 RY(7)C8 153 0.000033267 - 3.376026194 Hartree
155 RY(8)C8 154 0.000009254 - 2.432122950 Hartree
156 RY(9)C8 155 0.000005274 - 1.539746186 Hartree
157 RY(10)C8 156 0.000000928 - 2.168350145 Hartree
158 RY(1)H9 157 0.000802564 - 0.475045008 Hartree
159 RY(1)H10 158 0.000783139 - 0.450560944 Hartree
160 RY(1)C11 159 0.005888063 - 0.972978470 Hartree
161 RY(2)C11 160 0.002071154 - 0.896066548 Hartree
162 RY(3)C11 161 0.000663596 - 1.020992615 Hartree
163 RY(4)C11 162 0.000430806 - 1.267382822 Hartree
164 RY(5)C11 163 0.000223162 - 1.867294010 Hartree
165 RY(6)C11 164 0.000051254 - 2.289451032 Hartree
166 RY(7)C11 165 0.000039281 - 1.636830074 Hartree
167 RY(8)C11 166 0.000016018 - 2.353488865 Hartree
168 RY(9)C11 167 0.000006605 - 2.019479737 Hartree
169 RY(10)C11 168 0.000003236 - 3.059428102 Hartree
170 RY(1)C12 169 0.003044985 - 1.040903426 Hartree
171 RY(2)C12 170 0.001859778 - 0.796641773 Hartree
172 RY(3)C12 171 0.001114519 - 0.838426780 Hartree
173 RY(4)C12 172 0.000437077 - 1.892692937 Hartree
174 RY(5)C12 173 0.000314910 - 1.814455196 Hartree
175 RY(6)C12 174 0.000186609 - 2.156906963 Hartree
176 RY(7)C12 175 0.000142775 - 2.238613785 Hartree
177 RY(8)C12 176 0.000101192 - 1.826880422 Hartree
178 RY(9)C12 177 0.000025232 - 1.652538940 Hartree
179 RY(10)C12 178 0.000002633 - 3.421133681 Hartree
180 RY(1)C13 179 0.002562778 - 0.785562291 Hartree
181 RY(2)C13 180 0.002037210 - 0.806455704 Hartree
182 RY(3)C13 181 0.000327626 - 1.277955876 Hartree
183 RY(4)C13 182 0.000094851 - 0.905494331 Hartree
184 RY(5)C13 183 0.000010871 - 1.703421074 Hartree
185 RY(6)C13 184 0.000009859 - 1.736420149 Hartree
186 RY(7)C13 185 0.000001870 - 1.876127537 Hartree
187 RY(8)C13 186 0.000002191 - 2.134893484 Hartree
188 RY(9)C13 187 0.000000252 - 3.557963202 Hartree
189 RY(10)C13 188 0.000000594 - 1.999527216 Hartree
190 RY(1)H14 189 0.000657694 - 0.573568234 Hartree
191 RY(1)H15 190 0.000695348 - 0.576153919 Hartree
192 RY(1)H16 191 0.000961516 - 0.582242606 Hartree
193 RY(1)C17 192 0.002366743 - 0.797077099 Hartree
194 RY(2)C17 193 0.001932606 - 0.798195688 Hartree
195 RY(3)C17 194 0.000374014 - 1.254881453 Hartree
196 RY(4)C17 195 0.000103310 - 0.794676278 Hartree
197 RY(5)C17 196 0.000020721 - 1.732328868 Hartree
198 RY(6)C17 197 0.000009451 - 1.856250237 Hartree
199 RY(7)C17 198 0.000005030 - 1.794088385 Hartree
200 RY(8)C17 199 0.000004185 - 1.927512359 Hartree
201 RY(9)C17 200 0.000000696 - 3.276166925 Hartree
202 RY(10)C17 201 0.000001025 - 2.451292019 Hartree
203 RY(1)H18 202 0.000669666 - 0.568985321 Hartree
204 RY(1)H19 203 0.001074916 - 0.576108356 Hartree
205 RY(1)H20 204 0.000822367 - 0.606647867 Hartree
206 RY(1)H21 205 0.002005832 - 0.569568658 Hartree
207 RY(1)H22 206 0.001208504 - 0.561221630 Hartree
208 RY(1)H23 207 0.001479642 - 0.560608394 Hartree
209 RY(1)H24 208 0.000826348 - 0.449335564 Hartree
210 RY(1)H25 209 0.000890063 - 0.432564401 Hartree
211 RY(1)H26 210 0.001271737 - 0.448427379 Hartree
212 RY(1)H27 211 0.000551719 - 0.509477766 Hartree
213 RY(1)H28 212 0.000508753 - 0.561918627 Hartree
214 RY(1)H29 213 0.000551012 - 0.509579534 Hartree

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EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981