WebMO Job Summary

556494: C9H10O2 ethyl benzoate, 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 C9H10O2
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -499.447760685 Hartree
Dipole Moment 1.9920 Debye
Server batch (569557)
CPU time 366.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.7544237 0.09187768493
b 0.6049099 0.02017762235
c 0.4990802 0.01664752353

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.1876 Ha
2 - 2 - -19.12976 Ha
3 - 2 - -10.31143 Ha
4 - 2 - -10.24286 Ha
5 - 2 - -10.20345 Ha
6 - 2 - -10.20053 Ha
7 - 2 - -10.19863 Ha
8 - 2 - -10.19682 Ha
9 - 2 - -10.19641 Ha
10 - 2 - -10.19584 Ha
11 - 2 - -10.18675 Ha
12 - 2 - -1.09645 Ha
13 - 2 - -1.00757 Ha
14 - 2 - -0.86088 Ha
15 - 2 - -0.78365 Ha
16 - 2 - -0.75469 Ha
17 - 2 - -0.7501 Ha
18 - 2 - -0.66086 Ha
19 - 2 - -0.61655 Ha
20 - 2 - -0.6054 Ha
21 - 2 - -0.56518 Ha
22 - 2 - -0.5346 Ha
23 - 2 - -0.4902 Ha
24 - 2 - -0.48794 Ha
25 - 2 - -0.46406 Ha
26 - 2 - -0.44851 Ha
27 - 2 - -0.44047 Ha
28 - 2 - -0.42665 Ha
29 - 2 - -0.42307 Ha
30 - 2 - -0.40252 Ha
31 - 2 - -0.39481 Ha
32 - 2 - -0.37358 Ha
33 - 2 - -0.36054 Ha
34 - 2 - -0.35476 Ha
35 - 2 - -0.35342 Ha
36 - 2 - -0.34301 Ha
37 - 2 - -0.29734 Ha
38 - 2 - -0.26942 Ha
39 - 2 - -0.25729 Ha
40 - 2 - -0.25609 Ha
41 - 0 - -0.04215 Ha
42 - 0 - -0.00515 Ha
43 - 0 - 0.06139 Ha
44 - 0 - 0.09128 Ha
45 - 0 - 0.10298 Ha
46 - 0 - 0.12967 Ha
47 - 0 - 0.14295 Ha
48 - 0 - 0.14851 Ha
49 - 0 - 0.1509 Ha
50 - 0 - 0.16115 Ha
51 - 0 - 0.17122 Ha
52 - 0 - 0.17252 Ha
53 - 0 - 0.1839 Ha
54 - 0 - 0.19597 Ha
55 - 0 - 0.19623 Ha
56 - 0 - 0.22752 Ha
57 - 0 - 0.25824 Ha
58 - 0 - 0.28755 Ha
59 - 0 - 0.29739 Ha
60 - 0 - 0.30374 Ha
61 - 0 - 0.3088 Ha
62 - 0 - 0.37409 Ha
63 - 0 - 0.37962 Ha
64 - 0 - 0.47942 Ha
65 - 0 - 0.50853 Ha
66 - 0 - 0.52373 Ha
67 - 0 - 0.5331 Ha
68 - 0 - 0.53774 Ha
69 - 0 - 0.54738 Ha
70 - 0 - 0.54779 Ha
71 - 0 - 0.55107 Ha
72 - 0 - 0.55945 Ha
73 - 0 - 0.58235 Ha
74 - 0 - 0.5872 Ha
75 - 0 - 0.59212 Ha
76 - 0 - 0.60806 Ha
77 - 0 - 0.60871 Ha
78 - 0 - 0.61778 Ha
79 - 0 - 0.62819 Ha
80 - 0 - 0.65513 Ha
81 - 0 - 0.66421 Ha
82 - 0 - 0.67359 Ha
83 - 0 - 0.6863 Ha
84 - 0 - 0.73109 Ha
85 - 0 - 0.74864 Ha
86 - 0 - 0.77631 Ha
87 - 0 - 0.78338 Ha
88 - 0 - 0.82527 Ha
89 - 0 - 0.83199 Ha
90 - 0 - 0.8374 Ha
91 - 0 - 0.84972 Ha
92 - 0 - 0.85089 Ha
93 - 0 - 0.86521 Ha
94 - 0 - 0.88029 Ha
95 - 0 - 0.90347 Ha
96 - 0 - 0.90977 Ha
97 - 0 - 0.91525 Ha
98 - 0 - 0.9391 Ha
99 - 0 - 0.94939 Ha
100 - 0 - 0.96334 Ha
101 - 0 - 0.98884 Ha
102 - 0 - 0.99971 Ha
103 - 0 - 1.00726 Ha
104 - 0 - 1.05803 Ha
105 - 0 - 1.09106 Ha
106 - 0 - 1.10827 Ha
107 - 0 - 1.1113 Ha
108 - 0 - 1.14625 Ha
109 - 0 - 1.18349 Ha
110 - 0 - 1.24946 Ha
111 - 0 - 1.25566 Ha
112 - 0 - 1.27591 Ha
113 - 0 - 1.30683 Ha
114 - 0 - 1.33942 Ha
115 - 0 - 1.36118 Ha
116 - 0 - 1.37984 Ha
117 - 0 - 1.42355 Ha
118 - 0 - 1.42572 Ha
119 - 0 - 1.45438 Ha
120 - 0 - 1.46884 Ha
121 - 0 - 1.47143 Ha
122 - 0 - 1.48554 Ha
123 - 0 - 1.49894 Ha
124 - 0 - 1.50687 Ha
125 - 0 - 1.61803 Ha
126 - 0 - 1.67578 Ha
127 - 0 - 1.69998 Ha
128 - 0 - 1.7631 Ha
129 - 0 - 1.76885 Ha
130 - 0 - 1.79719 Ha
131 - 0 - 1.81023 Ha
132 - 0 - 1.87105 Ha
133 - 0 - 1.8783 Ha
134 - 0 - 1.88935 Ha
135 - 0 - 1.90329 Ha
136 - 0 - 1.91333 Ha
137 - 0 - 1.94007 Ha
138 - 0 - 1.96459 Ha
139 - 0 - 1.98596 Ha
140 - 0 - 2.01155 Ha
141 - 0 - 2.05157 Ha
142 - 0 - 2.0553 Ha
143 - 0 - 2.09634 Ha
144 - 0 - 2.1279 Ha
145 - 0 - 2.14028 Ha
146 - 0 - 2.14099 Ha
147 - 0 - 2.15005 Ha
148 - 0 - 2.15443 Ha
149 - 0 - 2.18983 Ha
150 - 0 - 2.24772 Ha
151 - 0 - 2.28413 Ha
152 - 0 - 2.30193 Ha
153 - 0 - 2.3083 Ha
154 - 0 - 2.32965 Ha
155 - 0 - 2.33774 Ha
156 - 0 - 2.37587 Ha
157 - 0 - 2.48079 Ha
158 - 0 - 2.50387 Ha
159 - 0 - 2.56406 Ha
160 - 0 - 2.59386 Ha
161 - 0 - 2.62159 Ha
162 - 0 - 2.62712 Ha
163 - 0 - 2.63442 Ha
164 - 0 - 2.71246 Ha
165 - 0 - 2.714 Ha
166 - 0 - 2.73785 Ha
167 - 0 - 2.74856 Ha
168 - 0 - 2.80429 Ha
169 - 0 - 2.86129 Ha
170 - 0 - 2.94792 Ha
171 - 0 - 2.98124 Ha
172 - 0 - 3.1471 Ha
173 - 0 - 3.20313 Ha
174 - 0 - 3.42868 Ha
175 - 0 - 3.98319 Ha
176 - 0 - 4.0797 Ha
177 - 0 - 4.1094 Ha
178 - 0 - 4.1118 Ha
179 - 0 - 4.18325 Ha
180 - 0 - 4.28719 Ha
181 - 0 - 4.31389 Ha
182 - 0 - 4.39709 Ha
183 - 0 - 4.42175 Ha
184 - 0 - 4.53012 Ha
185 - 0 - 4.71497 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.11515  
2 C -0.70497  
3 H 0.24108  
4 H 0.23823  
5 H 0.23823  
6 O -0.56305  
7 C 0.81926  
8 C -0.16634  
9 C -0.18690  
10 C -0.23889  
11 C -0.21509  
12 C -0.23954  
13 C -0.19607  
14 H 0.25450  
15 H 0.24104  
16 H 0.24016  
17 H 0.24198  
18 H 0.25954  
19 O -0.60283  
20 H 0.22740  
21 H 0.22740  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994082 - -10.242824920 Hartree
2 C1 Val(2s) 1.043195279 - -0.194751686 Hartree
3 C1 Ryd(3s) 0.002406979 - 1.243956831 Hartree
4 C1 Ryd(4s) 0.000049504 - 4.289724059 Hartree
5 C1 Val(2p) 1.020592084 - -0.068182310 Hartree
6 C1 Ryd(3p) 0.002697413 - 0.616846886 Hartree
7 C1 Val(2p) 0.791018815 - -0.046542383 Hartree
8 C1 Ryd(3p) 0.002935406 - 0.715516893 Hartree
9 C1 Val(2p) 1.244286262 - -0.096497159 Hartree
10 C1 Ryd(3p) 0.001600692 - 0.718905271 Hartree
11 C1 Ryd(3d) 0.001610831 - 2.316493786 Hartree
12 C1 Ryd(3d) 0.001994421 - 2.180096080 Hartree
13 C1 Ryd(3d) 0.000658318 - 1.844981743 Hartree
14 C1 Ryd(3d) 0.000965830 - 2.033780410 Hartree
15 C1 Ryd(3d) 0.001142809 - 2.129758071 Hartree
16 C2 Cor(1s) 1.999994546 - -10.186718833 Hartree
17 C2 Val(2s) 1.118416716 - -0.200527578 Hartree
18 C2 Ryd(3s) 0.000416881 - 1.237237375 Hartree
19 C2 Ryd(4s) 0.000028194 - 4.249724024 Hartree
20 C2 Val(2p) 1.186625506 - -0.080400598 Hartree
21 C2 Ryd(3p) 0.001234134 - 0.603763616 Hartree
22 C2 Val(2p) 1.140229173 - -0.076068312 Hartree
23 C2 Ryd(3p) 0.001600633 - 0.591200191 Hartree
24 C2 Val(2p) 1.251064867 - -0.090096902 Hartree
25 C2 Ryd(3p) 0.001233399 - 0.629579078 Hartree
26 C2 Ryd(3d) 0.001175178 - 2.209747550 Hartree
27 C2 Ryd(3d) 0.001522011 - 2.171778495 Hartree
28 C2 Ryd(3d) 0.000075511 - 1.792775796 Hartree
29 C2 Ryd(3d) 0.000335493 - 1.885211986 Hartree
30 C2 Ryd(3d) 0.001019006 - 2.080161326 Hartree
31 H3 Val(1s) 0.758259685 - 0.090208948 Hartree
32 H3 Ryd(2s) 0.000660089 - 0.650449302 Hartree
33 H4 Val(1s) 0.760528958 - 0.096579062 Hartree
34 H4 Ryd(2s) 0.001242398 - 0.652375794 Hartree
35 H5 Val(1s) 0.760528958 - 0.096579062 Hartree
36 H5 Ryd(2s) 0.001242398 - 0.652375794 Hartree
37 O6 Cor(1s) 1.999997773 - -19.187538443 Hartree
38 O6 Val(2s) 1.624611234 - -0.719909048 Hartree
39 O6 Ryd(3s) 0.001244624 - 2.091179220 Hartree
40 O6 Ryd(4s) 0.000107267 - 3.717283796 Hartree
41 O6 Val(2p) 1.740503355 - -0.326679912 Hartree
42 O6 Ryd(3p) 0.001573863 - 1.312723249 Hartree
43 O6 Val(2p) 1.391821460 - -0.293537616 Hartree
44 O6 Ryd(3p) 0.000778072 - 1.498684262 Hartree
45 O6 Val(2p) 1.792949694 - -0.315074254 Hartree
46 O6 Ryd(3p) 0.001758314 - 1.086163661 Hartree
47 O6 Ryd(3d) 0.002567872 - 2.541313749 Hartree
48 O6 Ryd(3d) 0.001868306 - 1.877944232 Hartree
49 O6 Ryd(3d) 0.000341645 - 1.957295039 Hartree
50 O6 Ryd(3d) 0.001569766 - 2.193586101 Hartree
51 O6 Ryd(3d) 0.001357349 - 2.152710188 Hartree
52 C7 Cor(1s) 1.999995948 - -10.311395789 Hartree
53 C7 Val(2s) 0.769511624 - -0.082384857 Hartree
54 C7 Ryd(3s) 0.003363207 - 1.512724982 Hartree
55 C7 Ryd(4s) 0.000396591 - 3.124762771 Hartree
56 C7 Val(2p) 0.771163225 - 0.066717572 Hartree
57 C7 Ryd(3p) 0.021099708 - 0.869801481 Hartree
58 C7 Val(2p) 0.811036948 - 0.011797036 Hartree
59 C7 Ryd(3p) 0.006911996 - 0.917893181 Hartree
60 C7 Val(2p) 0.785586941 - -0.120285433 Hartree
61 C7 Ryd(3p) 0.000774124 - 0.597263476 Hartree
62 C7 Ryd(3d) 0.004341628 - 2.635245068 Hartree
63 C7 Ryd(3d) 0.002566506 - 2.144283383 Hartree
64 C7 Ryd(3d) 0.001348962 - 1.948185375 Hartree
65 C7 Ryd(3d) 0.002210182 - 2.529687177 Hartree
66 C7 Ryd(3d) 0.000431887 - 2.380515170 Hartree
67 C8 Cor(1s) 1.999996544 - -10.203393490 Hartree
68 C8 Val(2s) 0.915738623 - -0.076233645 Hartree
69 C8 Ryd(3s) 0.000818311 - 1.075004209 Hartree
70 C8 Ryd(4s) 0.000081154 - 4.251759928 Hartree
71 C8 Val(2p) 1.096502695 - -0.019954347 Hartree
72 C8 Ryd(3p) 0.004784549 - 1.210245109 Hartree
73 C8 Val(2p) 1.091357683 - -0.030064824 Hartree
74 C8 Ryd(3p) 0.005514764 - 1.213685027 Hartree
75 C8 Val(2p) 1.047876164 - -0.108363674 Hartree
76 C8 Ryd(3p) 0.000564064 - 0.699502076 Hartree
77 C8 Ryd(3d) 0.000998948 - 2.486177971 Hartree
78 C8 Ryd(3d) 0.000505983 - 1.926398079 Hartree
79 C8 Ryd(3d) 0.000379215 - 1.903057969 Hartree
80 C8 Ryd(3d) 0.000709734 - 2.499935203 Hartree
81 C8 Ryd(3d) 0.000507118 - 2.324950065 Hartree
82 C9 Cor(1s) 1.999996327 - -10.196058629 Hartree
83 C9 Val(2s) 0.964014214 - -0.086642756 Hartree
84 C9 Ryd(3s) 0.000565868 - 1.257415449 Hartree
85 C9 Ryd(4s) 0.000058582 - 4.036864718 Hartree
86 C9 Val(2p) 1.211064207 - -0.044379329 Hartree
87 C9 Ryd(3p) 0.005423483 - 1.170686517 Hartree
88 C9 Val(2p) 1.049206275 - 0.006234475 Hartree
89 C9 Ryd(3p) 0.003785868 - 0.752842485 Hartree
90 C9 Val(2p) 0.948884103 - -0.102840369 Hartree
91 C9 Ryd(3p) 0.000480785 - 0.625075054 Hartree
92 C9 Ryd(3d) 0.000795401 - 2.407002121 Hartree
93 C9 Ryd(3d) 0.000366985 - 1.802083482 Hartree
94 C9 Ryd(3d) 0.000508266 - 1.939568131 Hartree
95 C9 Ryd(3d) 0.001033746 - 2.375057861 Hartree
96 C9 Ryd(3d) 0.000720180 - 2.259641360 Hartree
97 C10 Cor(1s) 1.999996345 - -10.196170426 Hartree
98 C10 Val(2s) 0.968878657 - -0.096815195 Hartree
99 C10 Ryd(3s) 0.000508090 - 1.290111600 Hartree
100 C10 Ryd(4s) 0.000055270 - 3.974763194 Hartree
101 C10 Val(2p) 1.082497235 - -0.007320632 Hartree
102 C10 Ryd(3p) 0.004211775 - 0.776322502 Hartree
103 C10 Val(2p) 1.174734073 - -0.036415217 Hartree
104 C10 Ryd(3p) 0.004914655 - 1.046420601 Hartree
105 C10 Val(2p) 0.999066296 - -0.106208023 Hartree
106 C10 Ryd(3p) 0.000581469 - 0.619060858 Hartree
107 C10 Ryd(3d) 0.000947947 - 2.368536792 Hartree
108 C10 Ryd(3d) 0.000470550 - 1.916821399 Hartree
109 C10 Ryd(3d) 0.000387202 - 1.820416442 Hartree
110 C10 Ryd(3d) 0.000915801 - 2.368203271 Hartree
111 C10 Ryd(3d) 0.000728111 - 2.247275957 Hartree
112 C11 Cor(1s) 1.999996380 - -10.200460503 Hartree
113 C11 Val(2s) 0.972596448 - -0.101961623 Hartree
114 C11 Ryd(3s) 0.000448710 - 1.268642010 Hartree
115 C11 Ryd(4s) 0.000050691 - 3.987396949 Hartree
116 C11 Val(2p) 1.105841606 - -0.016178223 Hartree
117 C11 Ryd(3p) 0.004252224 - 0.835387310 Hartree
118 C11 Val(2p) 1.150820092 - -0.031688166 Hartree
119 C11 Ryd(3p) 0.004650332 - 0.975577334 Hartree
120 C11 Val(2p) 0.972359212 - -0.107496589 Hartree
121 C11 Ryd(3p) 0.000578869 - 0.617677326 Hartree
122 C11 Ryd(3d) 0.001054849 - 2.349307915 Hartree
123 C11 Ryd(3d) 0.000475840 - 1.887572469 Hartree
124 C11 Ryd(3d) 0.000408548 - 1.838904206 Hartree
125 C11 Ryd(3d) 0.000824907 - 2.372445562 Hartree
126 C11 Ryd(3d) 0.000735700 - 2.232965644 Hartree
127 C12 Cor(1s) 1.999996353 - -10.196851298 Hartree
128 C12 Val(2s) 0.968483803 - -0.097812001 Hartree
129 C12 Ryd(3s) 0.000526454 - 1.267165117 Hartree
130 C12 Ryd(4s) 0.000055827 - 3.997416475 Hartree
131 C12 Val(2p) 1.196553113 - -0.045738381 Hartree
132 C12 Ryd(3p) 0.005149097 - 1.119922575 Hartree
133 C12 Val(2p) 1.059638960 - 0.000195142 Hartree
134 C12 Ryd(3p) 0.004079073 - 0.702187489 Hartree
135 C12 Val(2p) 1.001009551 - -0.107087190 Hartree
136 C12 Ryd(3p) 0.000606002 - 0.618119517 Hartree
137 C12 Ryd(3d) 0.000811136 - 2.381806169 Hartree
138 C12 Ryd(3d) 0.000351560 - 1.793129424 Hartree
139 C12 Ryd(3d) 0.000499780 - 1.941732866 Hartree
140 C12 Ryd(3d) 0.001047187 - 2.351990449 Hartree
141 C12 Ryd(3d) 0.000729895 - 2.244331940 Hartree
142 C13 Cor(1s) 1.999996348 - -10.198573682 Hartree
143 C13 Val(2s) 0.962448889 - -0.088648876 Hartree
144 C13 Ryd(3s) 0.000487589 - 1.321577495 Hartree
145 C13 Ryd(4s) 0.000056441 - 3.971752269 Hartree
146 C13 Val(2p) 1.075551005 - -0.003821569 Hartree
147 C13 Ryd(3p) 0.003792557 - 0.790885104 Hartree
148 C13 Val(2p) 1.184917229 - -0.039545082 Hartree
149 C13 Ryd(3p) 0.004667148 - 1.126309113 Hartree
150 C13 Val(2p) 0.960174195 - -0.105689838 Hartree
151 C13 Ryd(3p) 0.000543651 - 0.624106848 Hartree
152 C13 Ryd(3d) 0.000869861 - 2.406093228 Hartree
153 C13 Ryd(3d) 0.000471478 - 1.918389915 Hartree
154 C13 Ryd(3d) 0.000398637 - 1.820295195 Hartree
155 C13 Ryd(3d) 0.000966812 - 2.374021128 Hartree
156 C13 Ryd(3d) 0.000723389 - 2.260545507 Hartree
157 H14 Val(1s) 0.744420920 - 0.117005555 Hartree
158 H14 Ryd(2s) 0.001083521 - 0.607824319 Hartree
159 H15 Val(1s) 0.758151254 - 0.105105405 Hartree
160 H15 Ryd(2s) 0.000803936 - 0.572207587 Hartree
161 H16 Val(1s) 0.759048956 - 0.103278069 Hartree
162 H16 Ryd(2s) 0.000794876 - 0.570934659 Hartree
163 H17 Val(1s) 0.757223660 - 0.106955439 Hartree
164 H17 Ryd(2s) 0.000794381 - 0.573203050 Hartree
165 H18 Val(1s) 0.738934089 - 0.124616559 Hartree
166 H18 Ryd(2s) 0.001522046 - 0.608848571 Hartree
167 O19 Cor(1s) 1.999997749 - -19.129640698 Hartree
168 O19 Val(2s) 1.704787327 - -0.658979102 Hartree
169 O19 Ryd(3s) 0.000328207 - 2.082199917 Hartree
170 O19 Ryd(4s) 0.000082978 - 3.639021948 Hartree
171 O19 Val(2p) 1.586350091 - -0.270956269 Hartree
172 O19 Ryd(3p) 0.000254105 - 1.392839468 Hartree
173 O19 Val(2p) 1.842275919 - -0.247100288 Hartree
174 O19 Ryd(3p) 0.001569832 - 1.228300644 Hartree
175 O19 Val(2p) 1.452915001 - -0.236704441 Hartree
176 O19 Ryd(3p) 0.000634382 - 1.041485856 Hartree
177 O19 Ryd(3d) 0.004005800 - 2.163345905 Hartree
178 O19 Ryd(3d) 0.004091055 - 2.008022425 Hartree
179 O19 Ryd(3d) 0.000046381 - 1.827339762 Hartree
180 O19 Ryd(3d) 0.004172496 - 2.442705087 Hartree
181 O19 Ryd(3d) 0.001314765 - 2.089658198 Hartree
182 H20 Val(1s) 0.770605084 - 0.094537012 Hartree
183 H20 Ryd(2s) 0.001991415 - 0.645401875 Hartree
184 H21 Val(1s) 0.770605084 - 0.094537012 Hartree
185 H21 Ryd(2s) 0.001991415 - 0.645401875 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994082 - -10.242824920 Hartree
2 CR(1)C2 s(100.00%) 1.999994546 - -10.186718833 Hartree
3 CR(1)O6 s(100.00%) 1.999997773 - -19.187538443 Hartree
4 CR(1)C7 s(100.00%) 1.999995948 - -10.311395789 Hartree
5 CR(1)C8 s(100.00%) 1.999996544 - -10.203393490 Hartree
6 CR(1)C9 s(100.00%) 1.999996327 - -10.196058629 Hartree
7 CR(1)C10 s(100.00%) 1.999996345 - -10.196170426 Hartree
8 CR(1)C11 s(100.00%) 1.999996380 - -10.200460503 Hartree
9 CR(1)C12 s(100.00%) 1.999996353 - -10.196851298 Hartree
10 CR(1)C13 s(100.00%) 1.999996348 - -10.198573682 Hartree
11 CR(1)O19 s(100.00%) 1.999997749 - -19.129640698 Hartree
12 LP(1)O6 s(39.19%)p1.55(60.74%)d0.00(0.07%) 1.963380061 - -0.494274029 Hartree
13 LP(2)O6 s(0.00%)p1.00(99.89%)d0.00(0.11%) 1.794944255 - -0.315983126 Hartree
14 LP(1)O19 s(58.71%)p0.70(41.24%)d0.00(0.05%) 1.977316962 - -0.542569660 Hartree
15 LP(2)O19 s(0.01%)p1.00(99.78%)d0.00(0.21%) 1.847467266 - -0.249363388 Hartree
16 BD(1)C1(C2) 1s(29.65%)p2.37(70.29%)d0.00(0.06%) 1.002550874 - -0.076306617 Hartree
17 BD(1)C2(C1) 2s(28.09%)p2.56(71.85%)d0.00(0.06%) 0.997866825 - -0.071847262 Hartree
18 BD(1)C1(O6) 1s(18.29%)p4.45(81.48%)d0.01(0.23%) 0.628844673 - -0.038173704 Hartree
19 BD(1)O6(C1) 6s(28.28%)p2.53(71.60%)d0.00(0.12%) 1.390376313 - -0.413305092 Hartree
20 BD(1)C1(H20) 1s(26.11%)p2.83(73.80%)d0.00(0.09%) 1.237038766 - -0.131132956 Hartree
21 BD(1)H20(C1) 20s(100.00%) 0.770588114 - 0.097271327 Hartree
22 BD(1)C1(H21) 1s(26.11%)p2.83(73.80%)d0.00(0.09%) 1.237038766 - -0.131132956 Hartree
23 BD(1)H21(C1) 21s(100.00%) 0.770588114 - 0.097271327 Hartree
24 BD(1)C2(H3) 2s(23.70%)p3.22(76.21%)d0.00(0.09%) 1.229471371 - -0.118360168 Hartree
25 BD(1)H3(C2) 3s(100.00%) 0.758259680 - 0.090162240 Hartree
26 BD(1)C2(H4) 2s(24.11%)p3.14(75.81%)d0.00(0.08%) 1.236908249 - -0.118816655 Hartree
27 BD(1)H4(C2) 4s(100.00%) 0.760527211 - 0.097468931 Hartree
28 BD(1)C2(H5) 2s(24.11%)p3.14(75.81%)d0.00(0.08%) 1.236908249 - -0.118816655 Hartree
29 BD(1)H5(C2) 5s(100.00%) 0.760527211 - 0.097468931 Hartree
30 BD(1)O6(C7) 6s(32.49%)p2.07(67.37%)d0.00(0.15%) 1.408530506 - -0.429783698 Hartree
31 BD(1)C7(O6) 7s(27.35%)p2.65(72.41%)d0.01(0.24%) 0.683235992 - 0.006294619 Hartree
32 BD(1)C7(C8) 7s(38.59%)p1.59(61.35%)d0.00(0.06%) 0.979224174 - -0.061904445 Hartree
33 BD(1)C8(C7) 8s(29.97%)p2.33(69.97%)d0.00(0.06%) 1.060858523 - -0.083258531 Hartree
34 BD(1)C7(O19) 7s(34.02%)p1.93(65.82%)d0.00(0.16%) 0.695332127 - 0.087914019 Hartree
35 BD(1)O19(C7) 19s(41.25%)p1.42(58.42%)d0.01(0.34%) 1.318613837 - -0.382510121 Hartree
36 BD(2)C7(O19) 7s(0.00%)p1.00(99.74%)d0.00(0.26%) 0.785561410 - -0.115939151 Hartree
37 BD(2)O19(C7) 19s(0.00%)p1.00(99.71%)d0.00(0.29%) 1.457020078 - -0.237214747 Hartree
38 BD(1)C8(C9) 8s(34.60%)p1.89(65.35%)d0.00(0.05%) 1.021888386 - -0.016901280 Hartree
39 BD(1)C9(C8) 9s(34.63%)p1.89(65.30%)d0.00(0.07%) 0.972312987 - 0.007733736 Hartree
40 BD(1)C8(C13) 8s(35.38%)p1.82(64.57%)d0.00(0.05%) 1.022878100 - -0.018568102 Hartree
41 BD(1)C13(C8) 13s(34.77%)p1.87(65.16%)d0.00(0.07%) 0.975394311 - 0.005454386 Hartree
42 BD(2)C8(C13) 8s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.047811294 - -0.108036979 Hartree
43 BD(2)C13(C8) 13s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.960398373 - -0.105026935 Hartree
44 BD(1)C9(C10) 9s(35.76%)p1.79(64.18%)d0.00(0.06%) 0.999285766 - 0.000751635 Hartree
45 BD(1)C10(C9) 10s(35.44%)p1.82(64.49%)d0.00(0.07%) 0.994990783 - 0.000884902 Hartree
46 BD(2)C9(C10) 9s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.949152147 - -0.102438474 Hartree
47 BD(2)C10(C9) 10s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.999548359 - -0.106895653 Hartree
48 BD(1)C9(H18) 9s(29.55%)p2.38(70.38%)d0.00(0.07%) 1.256911674 - -0.116426087 Hartree
49 BD(1)H18(C9) 18s(100.00%) 0.738926119 - 0.126410317 Hartree
50 BD(1)C10(C11) 10s(35.24%)p1.84(64.69%)d0.00(0.06%) 0.997649801 - -0.004989265 Hartree
51 BD(1)C11(C10) 11s(35.41%)p1.82(64.52%)d0.00(0.06%) 0.999142349 - -0.005866855 Hartree
52 BD(1)C10(H17) 10s(29.25%)p2.42(70.68%)d0.00(0.07%) 1.238447562 - -0.117942377 Hartree
53 BD(1)H17(C10) 17s(100.00%) 0.757221900 - 0.107780912 Hartree
54 BD(1)C11(C12) 11s(35.41%)p1.82(64.53%)d0.00(0.06%) 0.998329528 - -0.005638345 Hartree
55 BD(1)C12(C11) 12s(35.30%)p1.83(64.63%)d0.00(0.06%) 0.998354388 - -0.005627639 Hartree
56 BD(2)C11(C12) 11s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.972787251 - -0.108019313 Hartree
57 BD(2)C12(C11) 12s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.001473417 - -0.107717344 Hartree
58 BD(1)C11(H16) 11s(29.11%)p2.43(70.81%)d0.00(0.08%) 1.236745977 - -0.120007978 Hartree
59 BD(1)H16(C11) 16s(100.00%) 0.759047273 - 0.104084337 Hartree
60 BD(1)C12(C13) 12s(35.42%)p1.82(64.51%)d0.00(0.07%) 0.993869526 - -0.000568447 Hartree
61 BD(1)C13(C12) 13s(35.74%)p1.80(64.20%)d0.00(0.06%) 1.000898687 - -0.001716594 Hartree
62 BD(1)C12(H15) 12s(29.21%)p2.42(70.72%)d0.00(0.07%) 1.237441172 - -0.118625914 Hartree
63 BD(1)H15(C12) 15s(100.00%) 0.758149556 - 0.105915972 Hartree
64 BD(1)C13(H14) 13s(29.42%)p2.40(70.50%)d0.00(0.07%) 1.250781088 - -0.119030548 Hartree
65 BD(1)H14(C13) 14s(100.00%) 0.744416737 - 0.118302401 Hartree
66 RY(1)C1 s(14.14%)p5.74(81.19%)d0.33(4.68%) 0.003950690 - 0.914771526 Hartree
67 RY(2)C1 s(0.00%)p1.00(69.14%)d0.45(30.86%) 0.001772258 - 1.279346175 Hartree
68 RY(3)C1 s(19.92%)p3.48(69.25%)d0.54(10.83%) 0.001715069 - 0.870002740 Hartree
69 RY(4)C1 s(12.09%)p2.62(31.71%)d4.65(56.19%) 0.000875453 - 1.542375596 Hartree
70 RY(5)C1 s(0.00%)p1.00(10.65%)d8.39(89.35%) 0.000845927 - 1.746211108 Hartree
71 RY(6)C1 s(7.42%)p1.60(11.90%)d10.87(80.68%) 0.000390463 - 2.050762126 Hartree
72 RY(7)C1 s(48.88%)p0.04(1.94%)d1.01(49.18%) 0.000071614 - 2.012358824 Hartree
73 RY(8)C1 s(0.00%)p1.00(20.33%)d3.92(79.67%) 0.000042442 - 1.713305515 Hartree
74 RY(9)C1 s(56.19%)p0.02(0.85%)d0.76(42.96%) 0.000015246 - 3.277883192 Hartree
75 RY(10)C1 s(41.20%)p0.09(3.67%)d1.34(55.12%) 0.000002402 - 2.653815923 Hartree
76 RY(1)C2 s(1.28%)p74.30(95.13%)d2.81(3.59%) 0.002021384 - 0.736832829 Hartree
77 RY(2)C2 s(0.00%)p1.00(81.59%)d0.23(18.41%) 0.001343165 - 0.936392340 Hartree
78 RY(3)C2 s(7.64%)p11.11(84.86%)d0.98(7.50%) 0.000195796 - 0.904560752 Hartree
79 RY(4)C2 s(85.96%)p0.03(2.52%)d0.13(11.52%) 0.000165317 - 1.468454208 Hartree
80 RY(5)C2 s(3.72%)p1.69(6.28%)d24.23(90.01%) 0.000071973 - 2.057693511 Hartree
81 RY(6)C2 s(0.00%)p1.00(8.65%)d10.56(91.35%) 0.000018003 - 1.921186492 Hartree
82 RY(7)C2 s(11.87%)p0.16(1.88%)d7.26(86.25%) 0.000004403 - 2.013243152 Hartree
83 RY(8)C2 s(64.50%)p0.14(8.85%)d0.41(26.65%) 0.000000808 - 3.159847039 Hartree
84 RY(9)C2 s(0.00%)p1.00(9.87%)d9.13(90.13%) 0.000000811 - 1.732156717 Hartree
85 RY(10)C2 s(25.01%)p0.03(0.70%)d2.97(74.29%) 0.000000349 - 2.501559749 Hartree
86 RY(1)H3 s(100.00%) 0.000660094 - 0.650496010 Hartree
87 RY(1)H4 s(100.00%) 0.001244145 - 0.651485925 Hartree
88 RY(1)H5 s(100.00%) 0.001244145 - 0.651485925 Hartree
89 RY(1)O6 s(37.36%)p1.46(54.54%)d0.22(8.10%) 0.002614657 - 1.233126706 Hartree
90 RY(2)O6 s(0.00%)p1.00(94.81%)d0.05(5.19%) 0.001850203 - 1.081268254 Hartree
91 RY(3)O6 s(15.25%)p4.61(70.38%)d0.94(14.36%) 0.000771563 - 1.978305505 Hartree
92 RY(4)O6 s(52.54%)p0.64(33.77%)d0.26(13.69%) 0.000346151 - 2.020873699 Hartree
93 RY(5)O6 s(0.00%)p1.00(1.05%)d94.68(98.95%) 0.000107292 - 1.952071981 Hartree
94 RY(6)O6 s(16.68%)p0.56(9.30%)d4.44(74.02%) 0.000049515 - 2.283089542 Hartree
95 RY(7)O6 s(33.35%)p0.20(6.65%)d1.80(59.99%) 0.000035835 - 3.043314998 Hartree
96 RY(8)O6 s(38.94%)p0.54(21.12%)d1.03(39.94%) 0.000024629 - 2.675972653 Hartree
97 RY(9)O6 s(0.00%)p1.00(4.26%)d22.48(95.74%) 0.000016209 - 1.888971569 Hartree
98 RY(10)O6 s(5.91%)p0.77(4.53%)d15.16(89.56%) 0.000005630 - 2.270033708 Hartree
99 RY(1)C7 s(4.17%)p22.90(95.42%)d0.10(0.42%) 0.020450019 - 0.845088019 Hartree
100 RY(2)C7 s(8.81%)p5.99(52.77%)d4.36(38.42%) 0.006975452 - 1.501265722 Hartree
101 RY(3)C7 s(0.00%)p1.00(1.06%)d93.10(98.94%) 0.003408033 - 2.132351993 Hartree
102 RY(4)C7 s(8.95%)p2.77(24.79%)d7.41(66.27%) 0.003400642 - 2.123013291 Hartree
103 RY(5)C7 s(3.69%)p3.43(12.66%)d22.66(83.65%) 0.001003443 - 2.334977889 Hartree
104 RY(6)C7 s(0.00%)p1.00(16.55%)d5.04(83.45%) 0.000985188 - 1.709661901 Hartree
105 RY(7)C7 s(75.77%)p0.17(13.10%)d0.15(11.13%) 0.000585852 - 2.697502155 Hartree
106 RY(8)C7 s(0.00%)p1.00(82.65%)d0.21(17.35%) 0.000321902 - 0.843372058 Hartree
107 RY(9)C7 s(90.62%)p0.02(1.68%)d0.08(7.70%) 0.000248319 - 2.105154349 Hartree
108 RY(10)C7 s(8.02%)p0.00(0.02%)d11.47(91.96%) 0.000010976 - 2.327453965 Hartree
109 RY(1)C8 s(0.18%)p99.99(94.87%)d27.31(4.95%) 0.005539599 - 1.321630244 Hartree
110 RY(2)C8 s(1.75%)p54.42(95.21%)d1.74(3.04%) 0.004849729 - 1.280075541 Hartree
111 RY(3)C8 s(0.00%)p1.00(2.70%)d36.05(97.30%) 0.000711658 - 1.904910511 Hartree
112 RY(4)C8 s(83.82%)p0.01(0.65%)d0.19(15.53%) 0.000693753 - 1.310807495 Hartree
113 RY(5)C8 s(0.00%)p1.00(89.72%)d0.11(10.28%) 0.000586377 - 0.821996631 Hartree
114 RY(6)C8 s(0.00%)p1.00(7.59%)d12.17(92.41%) 0.000216096 - 1.801724288 Hartree
115 RY(7)C8 s(11.76%)p0.11(1.26%)d7.40(86.97%) 0.000185573 - 2.361853790 Hartree
116 RY(8)C8 s(88.89%)p0.01(0.71%)d0.12(10.40%) 0.000082745 - 4.045337612 Hartree
117 RY(9)C8 s(8.12%)p0.90(7.27%)d10.43(84.62%) 0.000035299 - 2.344837020 Hartree
118 RY(10)C8 s(5.53%)p0.02(0.13%)d17.07(94.34%) 0.000001870 - 2.389690906 Hartree
119 RY(1)C9 s(0.06%)p99.99(94.97%)d87.48(4.97%) 0.005072524 - 1.268406928 Hartree
120 RY(2)C9 s(0.03%)p99.99(97.91%)d80.54(2.07%) 0.002712102 - 0.789351754 Hartree
121 RY(3)C9 s(0.00%)p1.00(19.11%)d4.23(80.89%) 0.000649590 - 1.684746266 Hartree
122 RY(4)C9 s(0.00%)p1.00(73.26%)d0.37(26.74%) 0.000430770 - 0.937625384 Hartree
123 RY(5)C9 s(83.06%)p0.00(0.29%)d0.20(16.65%) 0.000202123 - 1.218089140 Hartree
124 RY(6)C9 s(17.35%)p0.06(0.96%)d4.71(81.69%) 0.000098634 - 2.236093242 Hartree
125 RY(7)C9 s(52.21%)p0.06(3.12%)d0.86(44.68%) 0.000042327 - 3.216762347 Hartree
126 RY(8)C9 s(41.61%)p0.07(2.88%)d1.33(55.50%) 0.000028339 - 3.143761180 Hartree
127 RY(9)C9 s(0.00%)p1.00(7.69%)d12.01(92.31%) 0.000007631 - 1.743953121 Hartree
128 RY(10)C9 s(5.75%)p0.00(0.01%)d16.38(94.24%) 0.000001349 - 2.370199026 Hartree
129 RY(1)C10 s(0.08%)p99.99(92.52%)d97.58(7.40%) 0.004637631 - 1.267220392 Hartree
130 RY(2)C10 s(0.14%)p99.99(98.76%)d7.78(1.10%) 0.002337802 - 0.716413312 Hartree
131 RY(3)C10 s(0.00%)p1.00(0.24%)d99.99(99.76%) 0.000575314 - 1.940820813 Hartree
132 RY(4)C10 s(0.00%)p1.00(89.06%)d0.12(10.94%) 0.000380117 - 0.715893916 Hartree
133 RY(5)C10 s(98.25%)p0.00(0.22%)d0.02(1.52%) 0.000154848 - 1.025265525 Hartree
134 RY(6)C10 s(1.28%)p0.84(1.07%)d76.03(97.64%) 0.000122229 - 2.354305413 Hartree
135 RY(7)C10 s(98.40%)p0.00(0.08%)d0.02(1.52%) 0.000046213 - 4.213372381 Hartree
136 RY(8)C10 s(0.45%)p15.15(6.77%)d99.99(92.79%) 0.000003286 - 2.136939437 Hartree
137 RY(9)C10 s(0.00%)p1.00(10.74%)d8.31(89.26%) 0.000001727 - 1.700271599 Hartree
138 RY(10)C10 s(1.47%)p0.49(0.71%)d66.74(97.82%) 0.000001459 - 2.339613152 Hartree
139 RY(1)C11 s(0.19%)p99.99(92.22%)d39.92(7.59%) 0.004587774 - 1.266860518 Hartree
140 RY(2)C11 s(0.00%)p1.00(98.88%)d0.01(1.12%) 0.002185588 - 0.710433110 Hartree
141 RY(3)C11 s(0.00%)p1.00(1.18%)d83.76(98.82%) 0.000648640 - 1.921190290 Hartree
142 RY(4)C11 s(0.00%)p1.00(88.50%)d0.13(11.50%) 0.000386498 - 0.722992131 Hartree
143 RY(5)C11 s(90.31%)p0.00(0.20%)d0.11(9.48%) 0.000122648 - 1.118216584 Hartree
144 RY(6)C11 s(8.47%)p0.13(1.10%)d10.67(90.42%) 0.000119312 - 2.227721124 Hartree
145 RY(7)C11 s(98.42%)p0.00(0.01%)d0.02(1.57%) 0.000038594 - 4.205718645 Hartree
146 RY(8)C11 s(0.10%)p62.66(6.24%)d99.99(93.66%) 0.000003238 - 2.126354893 Hartree
147 RY(9)C11 s(0.00%)p1.00(10.36%)d8.65(89.64%) 0.000000079 - 1.700494303 Hartree
148 RY(10)C11 s(2.57%)p0.57(1.48%)d37.29(95.95%) 0.000000550 - 2.348103017 Hartree
149 RY(1)C12 s(0.10%)p99.99(92.67%)d69.75(7.23%) 0.004711142 - 1.264508540 Hartree
150 RY(2)C12 s(0.16%)p99.99(98.74%)d6.64(1.09%) 0.002357121 - 0.717215253 Hartree
151 RY(3)C12 s(0.00%)p1.00(2.34%)d41.73(97.66%) 0.000591825 - 1.910545864 Hartree
152 RY(4)C12 s(0.00%)p1.00(87.34%)d0.14(12.66%) 0.000400147 - 0.740438720 Hartree
153 RY(5)C12 s(98.98%)p0.00(0.17%)d0.01(0.85%) 0.000171513 - 1.014785321 Hartree
154 RY(6)C12 s(0.62%)p1.90(1.17%)d99.99(98.21%) 0.000119724 - 2.351151968 Hartree
155 RY(7)C12 s(98.57%)p0.00(0.06%)d0.01(1.37%) 0.000045267 - 4.220019015 Hartree
156 RY(8)C12 s(0.74%)p9.83(7.27%)d99.99(91.99%) 0.000002894 - 2.211370818 Hartree
157 RY(9)C12 s(0.00%)p1.00(10.36%)d8.65(89.64%) 0.000001505 - 1.702627376 Hartree
158 RY(10)C12 s(0.90%)p0.06(0.06%)d99.99(99.04%) 0.000001800 - 2.267236059 Hartree
159 RY(1)C13 s(0.02%)p99.99(94.29%)d99.99(5.69%) 0.004646767 - 1.274421617 Hartree
160 RY(2)C13 s(0.03%)p99.99(98.07%)d71.27(1.91%) 0.002415659 - 0.784589991 Hartree
161 RY(3)C13 s(0.00%)p1.00(29.47%)d2.39(70.53%) 0.000720910 - 1.540361724 Hartree
162 RY(4)C13 s(0.00%)p1.00(63.67%)d0.57(36.33%) 0.000459286 - 1.071629741 Hartree
163 RY(5)C13 s(70.02%)p0.01(0.57%)d0.42(29.41%) 0.000166937 - 1.437981722 Hartree
164 RY(6)C13 s(29.97%)p0.03(0.98%)d2.30(69.05%) 0.000099256 - 2.017240981 Hartree
165 RY(7)C13 s(47.37%)p0.07(3.45%)d1.04(49.18%) 0.000046160 - 3.118398241 Hartree
166 RY(8)C13 s(50.66%)p0.05(2.66%)d0.92(46.68%) 0.000029312 - 3.262493890 Hartree
167 RY(9)C13 s(0.00%)p1.00(6.91%)d13.48(93.09%) 0.000009391 - 1.750137590 Hartree
168 RY(10)C13 s(2.00%)p0.06(0.11%)d48.95(97.89%) 0.000002743 - 2.339334630 Hartree
169 RY(1)H14 s(100.00%) 0.001087704 - 0.606527473 Hartree
170 RY(1)H15 s(100.00%) 0.000805634 - 0.571397020 Hartree
171 RY(1)H16 s(100.00%) 0.000796559 - 0.570128391 Hartree
172 RY(1)H17 s(100.00%) 0.000796141 - 0.572377577 Hartree
173 RY(1)H18 s(100.00%) 0.001530016 - 0.607054812 Hartree
174 RY(1)O19 s(4.18%)p22.83(95.51%)d0.07(0.30%) 0.001427189 - 1.307244671 Hartree
175 RY(2)O19 s(0.00%)p1.00(98.53%)d0.01(1.47%) 0.000638783 - 1.030407026 Hartree
176 RY(3)O19 s(92.13%)p0.01(0.63%)d0.08(7.24%) 0.000119689 - 2.412597830 Hartree
177 RY(4)O19 s(0.13%)p99.99(90.10%)d73.46(9.77%) 0.000097842 - 1.345358710 Hartree
178 RY(5)O19 s(34.27%)p0.03(1.19%)d1.88(64.55%) 0.000056230 - 2.639532236 Hartree
179 RY(6)O19 s(61.84%)p0.06(3.58%)d0.56(34.58%) 0.000038846 - 2.488704489 Hartree
180 RY(7)O19 s(0.00%)p1.00(0.09%)d99.99(99.91%) 0.000027662 - 1.829946068 Hartree
181 RY(8)O19 s(4.35%)p0.39(1.70%)d21.62(93.96%) 0.000002694 - 2.186317437 Hartree
182 RY(9)O19 s(0.00%)p1.00(1.66%)d59.08(98.34%) 0.000000297 - 2.017005257 Hartree
183 RY(10)O19 s(3.13%)p2.52(7.86%)d28.48(89.01%) 0.000000966 - 2.655723303 Hartree
184 RY(1)H20 s(100.00%) 0.002008384 - 0.642667560 Hartree
185 RY(1)H21 s(100.00%) 0.002008384 - 0.642667560 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999994082 - -10.242824920 Hartree
2 CR(1)C2 2 1.999994546 - -10.186718833 Hartree
3 CR(1)O6 3 1.999997773 - -19.187538443 Hartree
4 CR(1)C7 4 1.999995948 - -10.311395789 Hartree
5 CR(1)C8 5 1.999996544 - -10.203393490 Hartree
6 CR(1)C9 6 1.999996327 - -10.196058629 Hartree
7 CR(1)C10 7 1.999996345 - -10.196170426 Hartree
8 CR(1)C11 8 1.999996380 - -10.200460503 Hartree
9 CR(1)C12 9 1.999996353 - -10.196851298 Hartree
10 CR(1)C13 10 1.999996348 - -10.198573682 Hartree
11 CR(1)O19 11 1.999997749 - -19.129640698 Hartree
12 LP(1)O6 12 1.963380061 - -0.494274029 Hartree
13 LP(2)O6 13 1.794944255 - -0.315983126 Hartree
14 LP(1)O19 14 1.977316962 - -0.542569660 Hartree
15 LP(2)O19 15 1.847467266 - -0.249363388 Hartree
16 BD(1)C1-C2 16, 17 1.992061370 - -0.543117860 Hartree
17 BD(1)C1-O6 18, 19 1.988740925 - -0.715998008 Hartree
18 BD(1)C1-H20 20, 21 1.987509344 - -0.488824327 Hartree
19 BD(1)C1-H21 22, 23 1.987509344 - -0.488824327 Hartree
20 BD(1)C2-H3 24, 25 1.983520862 - -0.474113162 Hartree
21 BD(1)C2-H4 26, 27 1.989800621 - -0.472025887 Hartree
22 BD(1)C2-H5 28, 29 1.989800621 - -0.472025887 Hartree
23 BD(1)O6-C7 30, 31 1.992132532 - -0.806178042 Hartree
24 BD(1)C7-C8 32, 33 1.975504359 - -0.583686352 Hartree
25 BD(1)C7-O19 34, 35 1.996537720 - -0.904929539 Hartree
26 BD(2)C7-O19 36, 37 1.982790280 - -0.370082379 Hartree
27 BD(1)C8-C9 38, 39 1.974553617 - -0.584198939 Hartree
28 BD(1)C8-C13 40, 41 1.976979699 - -0.588260507 Hartree
29 BD(2)C8-C13 42, 43 1.639153243 - -0.246930211 Hartree
30 BD(1)C9-C10 44, 45 1.980757256 - -0.587354603 Hartree
31 BD(2)C9-C10 46, 47 1.650829621 - -0.246359565 Hartree
32 BD(1)C9-H18 48, 49 1.981637044 - -0.480497851 Hartree
33 BD(1)C10-C11 50, 51 1.981945018 - -0.587497626 Hartree
34 BD(1)C10-H17 52, 53 1.983463573 - -0.487226497 Hartree
35 BD(1)C11-C12 54, 55 1.981947808 - -0.588077052 Hartree
36 BD(2)C11-C12 56, 57 1.648431974 - -0.247907695 Hartree
37 BD(1)C11-H16 58, 59 1.983845632 - -0.490306068 Hartree
38 BD(1)C12-C13 60, 61 1.980634847 - -0.587943503 Hartree
39 BD(1)C12-H15 62, 63 1.983475140 - -0.488234108 Hartree
40 BD(1)C13-H14 64, 65 1.982098004 - -0.485676160 Hartree
41 BD*(1)C1-C2 0.008356328 - 0.394963981 Hartree
42 BD*(1)C1-O6 0.030480062 - 0.264519212 Hartree
43 BD*(1)C1-H20 0.020117537 - 0.454962698 Hartree
44 BD*(1)C1-H21 0.020117537 - 0.454962698 Hartree
45 BD*(1)C2-H3 0.004210189 - 0.445915234 Hartree
46 BD*(1)C2-H4 0.007634840 - 0.450678164 Hartree
47 BD*(1)C2-H5 0.007634840 - 0.450678164 Hartree
48 BD*(1)O6-C7 0.099633966 - 0.382688963 Hartree
49 BD*(1)C7-C8 0.064578338 - 0.438523376 Hartree
50 BD*(1)C7-O19 0.017408243 - 0.610333437 Hartree
51 BD*(2)C7-O19 0.259791208 β 0.016928481 Hartree
52 BD*(1)C8-C9 0.019647757 β 0.575031395 Hartree
53 BD*(1)C8-C13 0.021292712 β 0.575146792 Hartree
54 BD*(2)C8-C13 0.369056424 β 0.033866297 Hartree
55 BD*(1)C9-C10 0.013519293 β 0.588991141 Hartree
56 BD*(2)C9-C10 0.297870885 β 0.037025438 Hartree
57 BD*(1)C9-H18 0.014200748 β 0.490482081 Hartree
58 BD*(1)C10-C11 0.014847133 β 0.576641506 Hartree
59 BD*(1)C10-H17 0.012205889 β 0.477065032 Hartree
60 BD*(1)C11-C12 0.014736108 β 0.576811067 Hartree
61 BD*(2)C11-C12 0.325828695 β 0.032171038 Hartree
62 BD*(1)C11-H16 0.011947618 β 0.474382427 Hartree
63 BD*(1)C12-C13 0.014133366 β 0.585658462 Hartree
64 BD*(1)C12-H15 0.012115587 β 0.475524166 Hartree
65 BD*(1)C13-H14 0.013099821 β 0.484948013 Hartree
66 RY(1)C1 66 0.003950690 β 0.914771526 Hartree
67 RY(2)C1 67 0.001772258 β 1.279346175 Hartree
68 RY(3)C1 68 0.001715069 β 0.870002740 Hartree
69 RY(4)C1 69 0.000875453 β 1.542375596 Hartree
70 RY(5)C1 70 0.000845927 β 1.746211108 Hartree
71 RY(6)C1 71 0.000390463 β 2.050762126 Hartree
72 RY(7)C1 72 0.000071614 β 2.012358824 Hartree
73 RY(8)C1 73 0.000042442 β 1.713305515 Hartree
74 RY(9)C1 74 0.000015246 β 3.277883192 Hartree
75 RY(10)C1 75 0.000002402 β 2.653815923 Hartree
76 RY(1)C2 76 0.002021384 β 0.736832829 Hartree
77 RY(2)C2 77 0.001343165 β 0.936392340 Hartree
78 RY(3)C2 78 0.000195796 β 0.904560752 Hartree
79 RY(4)C2 79 0.000165317 β 1.468454208 Hartree
80 RY(5)C2 80 0.000071973 β 2.057693511 Hartree
81 RY(6)C2 81 0.000018003 β 1.921186492 Hartree
82 RY(7)C2 82 0.000004403 β 2.013243152 Hartree
83 RY(8)C2 83 0.000000808 β 3.159847039 Hartree
84 RY(9)C2 84 0.000000811 β 1.732156717 Hartree
85 RY(10)C2 85 0.000000349 β 2.501559749 Hartree
86 RY(1)H3 86 0.000660094 β 0.650496010 Hartree
87 RY(1)H4 87 0.001244145 β 0.651485925 Hartree
88 RY(1)H5 88 0.001244145 β 0.651485925 Hartree
89 RY(1)O6 89 0.002614657 β 1.233126706 Hartree
90 RY(2)O6 90 0.001850203 β 1.081268254 Hartree
91 RY(3)O6 91 0.000771563 β 1.978305505 Hartree
92 RY(4)O6 92 0.000346151 β 2.020873699 Hartree
93 RY(5)O6 93 0.000107292 β 1.952071981 Hartree
94 RY(6)O6 94 0.000049515 β 2.283089542 Hartree
95 RY(7)O6 95 0.000035835 β 3.043314998 Hartree
96 RY(8)O6 96 0.000024629 β 2.675972653 Hartree
97 RY(9)O6 97 0.000016209 β 1.888971569 Hartree
98 RY(10)O6 98 0.000005630 β 2.270033708 Hartree
99 RY(1)C7 99 0.020450019 β 0.845088019 Hartree
100 RY(2)C7 100 0.006975452 β 1.501265722 Hartree
101 RY(3)C7 101 0.003408033 β 2.132351993 Hartree
102 RY(4)C7 102 0.003400642 β 2.123013291 Hartree
103 RY(5)C7 103 0.001003443 β 2.334977889 Hartree
104 RY(6)C7 104 0.000985188 β 1.709661901 Hartree
105 RY(7)C7 105 0.000585852 β 2.697502155 Hartree
106 RY(8)C7 106 0.000321902 β 0.843372058 Hartree
107 RY(9)C7 107 0.000248319 β 2.105154349 Hartree
108 RY(10)C7 108 0.000010976 β 2.327453965 Hartree
109 RY(1)C8 109 0.005539599 β 1.321630244 Hartree
110 RY(2)C8 110 0.004849729 β 1.280075541 Hartree
111 RY(3)C8 111 0.000711658 β 1.904910511 Hartree
112 RY(4)C8 112 0.000693753 β 1.310807495 Hartree
113 RY(5)C8 113 0.000586377 β 0.821996631 Hartree
114 RY(6)C8 114 0.000216096 β 1.801724288 Hartree
115 RY(7)C8 115 0.000185573 β 2.361853790 Hartree
116 RY(8)C8 116 0.000082745 β 4.045337612 Hartree
117 RY(9)C8 117 0.000035299 β 2.344837020 Hartree
118 RY(10)C8 118 0.000001870 β 2.389690906 Hartree
119 RY(1)C9 119 0.005072524 β 1.268406928 Hartree
120 RY(2)C9 120 0.002712102 β 0.789351754 Hartree
121 RY(3)C9 121 0.000649590 β 1.684746266 Hartree
122 RY(4)C9 122 0.000430770 β 0.937625384 Hartree
123 RY(5)C9 123 0.000202123 β 1.218089140 Hartree
124 RY(6)C9 124 0.000098634 β 2.236093242 Hartree
125 RY(7)C9 125 0.000042327 β 3.216762347 Hartree
126 RY(8)C9 126 0.000028339 β 3.143761180 Hartree
127 RY(9)C9 127 0.000007631 β 1.743953121 Hartree
128 RY(10)C9 128 0.000001349 β 2.370199026 Hartree
129 RY(1)C10 129 0.004637631 β 1.267220392 Hartree
130 RY(2)C10 130 0.002337802 β 0.716413312 Hartree
131 RY(3)C10 131 0.000575314 β 1.940820813 Hartree
132 RY(4)C10 132 0.000380117 β 0.715893916 Hartree
133 RY(5)C10 133 0.000154848 β 1.025265525 Hartree
134 RY(6)C10 134 0.000122229 β 2.354305413 Hartree
135 RY(7)C10 135 0.000046213 β 4.213372381 Hartree
136 RY(8)C10 136 0.000003286 β 2.136939437 Hartree
137 RY(9)C10 137 0.000001727 β 1.700271599 Hartree
138 RY(10)C10 138 0.000001459 β 2.339613152 Hartree
139 RY(1)C11 139 0.004587774 β 1.266860518 Hartree
140 RY(2)C11 140 0.002185588 β 0.710433110 Hartree
141 RY(3)C11 141 0.000648640 β 1.921190290 Hartree
142 RY(4)C11 142 0.000386498 β 0.722992131 Hartree
143 RY(5)C11 143 0.000122648 β 1.118216584 Hartree
144 RY(6)C11 144 0.000119312 β 2.227721124 Hartree
145 RY(7)C11 145 0.000038594 β 4.205718645 Hartree
146 RY(8)C11 146 0.000003238 β 2.126354893 Hartree
147 RY(9)C11 147 0.000000079 β 1.700494303 Hartree
148 RY(10)C11 148 0.000000550 β 2.348103017 Hartree
149 RY(1)C12 149 0.004711142 β 1.264508540 Hartree
150 RY(2)C12 150 0.002357121 β 0.717215253 Hartree
151 RY(3)C12 151 0.000591825 β 1.910545864 Hartree
152 RY(4)C12 152 0.000400147 β 0.740438720 Hartree
153 RY(5)C12 153 0.000171513 β 1.014785321 Hartree
154 RY(6)C12 154 0.000119724 β 2.351151968 Hartree
155 RY(7)C12 155 0.000045267 β 4.220019015 Hartree
156 RY(8)C12 156 0.000002894 β 2.211370818 Hartree
157 RY(9)C12 157 0.000001505 β 1.702627376 Hartree
158 RY(10)C12 158 0.000001800 β 2.267236059 Hartree
159 RY(1)C13 159 0.004646767 β 1.274421617 Hartree
160 RY(2)C13 160 0.002415659 β 0.784589991 Hartree
161 RY(3)C13 161 0.000720910 β 1.540361724 Hartree
162 RY(4)C13 162 0.000459286 β 1.071629741 Hartree
163 RY(5)C13 163 0.000166937 β 1.437981722 Hartree
164 RY(6)C13 164 0.000099256 β 2.017240981 Hartree
165 RY(7)C13 165 0.000046160 β 3.118398241 Hartree
166 RY(8)C13 166 0.000029312 β 3.262493890 Hartree
167 RY(9)C13 167 0.000009391 β 1.750137590 Hartree
168 RY(10)C13 168 0.000002743 β 2.339334630 Hartree
169 RY(1)H14 169 0.001087704 β 0.606527473 Hartree
170 RY(1)H15 170 0.000805634 β 0.571397020 Hartree
171 RY(1)H16 171 0.000796559 β 0.570128391 Hartree
172 RY(1)H17 172 0.000796141 β 0.572377577 Hartree
173 RY(1)H18 173 0.001530016 β 0.607054812 Hartree
174 RY(1)O19 174 0.001427189 β 1.307244671 Hartree
175 RY(2)O19 175 0.000638783 β 1.030407026 Hartree
176 RY(3)O19 176 0.000119689 β 2.412597830 Hartree
177 RY(4)O19 177 0.000097842 β 1.345358710 Hartree
178 RY(5)O19 178 0.000056230 β 2.639532236 Hartree
179 RY(6)O19 179 0.000038846 β 2.488704489 Hartree
180 RY(7)O19 180 0.000027662 β 1.829946068 Hartree
181 RY(8)O19 181 0.000002694 β 2.186317437 Hartree
182 RY(9)O19 182 0.000000297 β 2.017005257 Hartree
183 RY(10)O19 183 0.000000966 β 2.655723303 Hartree
184 RY(1)H20 184 0.002008384 β 0.642667560 Hartree
185 RY(1)H21 185 0.002008384 β 0.642667560 Hartree

Quote

SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA