WebMO Job Summary

575104: C6H2O4N2 dinitrobenzyne Cs, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C6H2N2O4
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -639.899036003 Hartree
Dipole Moment 3.2108 Debye
Server batch (588161)
CPU time 940.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.1600307 0.07205086860
b 0.6055148 0.02019779964
c 0.4729377 0.01577550360

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.21219 Ha
2 - 2 - -19.2116 Ha
3 - 2 - -19.20591 Ha
4 - 2 - -19.20497 Ha
5 - 2 - -14.60496 Ha
6 - 2 - -14.59641 Ha
7 - 2 - -10.31244 Ha
8 - 2 - -10.30331 Ha
9 - 2 - -10.28909 Ha
10 - 2 - -10.27115 Ha
11 - 2 - -10.26848 Ha
12 - 2 - -10.26219 Ha
13 - 2 - -1.25642 Ha
14 - 2 - -1.24913 Ha
15 - 2 - -1.0844 Ha
16 - 2 - -1.07788 Ha
17 - 2 - -0.94907 Ha
18 - 2 - -0.86276 Ha
19 - 2 - -0.83245 Ha
20 - 2 - -0.75154 Ha
21 - 2 - -0.73844 Ha
22 - 2 - -0.63431 Ha
23 - 2 - -0.61279 Ha
24 - 2 - -0.58971 Ha
25 - 2 - -0.56354 Ha
26 - 2 - -0.56161 Ha
27 - 2 - -0.55613 Ha
28 - 2 - -0.55166 Ha
29 - 2 - -0.53147 Ha
30 - 2 - -0.52217 Ha
31 - 2 - -0.50513 Ha
32 - 2 - -0.4612 Ha
33 - 2 - -0.44135 Ha
34 - 2 - -0.35243 Ha
35 - 2 - -0.34012 Ha
36 - 2 - -0.33322 Ha
37 - 2 - -0.332 Ha
38 - 2 - -0.32641 Ha
39 - 2 - -0.32537 Ha
40 - 2 - -0.32393 Ha
41 - 2 - -0.31921 Ha
42 - 2 - -0.30811 Ha
43 - 0 - -0.13393 Ha
44 - 0 - -0.12621 Ha
45 - 0 - -0.1125 Ha
46 - 0 - -0.03413 Ha
47 - 0 - -0.01792 Ha
48 - 0 - 0.07554 Ha
49 - 0 - 0.11355 Ha
50 - 0 - 0.12867 Ha
51 - 0 - 0.15776 Ha
52 - 0 - 0.16274 Ha
53 - 0 - 0.21392 Ha
54 - 0 - 0.24043 Ha
55 - 0 - 0.24716 Ha
56 - 0 - 0.24894 Ha
57 - 0 - 0.27315 Ha
58 - 0 - 0.30834 Ha
59 - 0 - 0.36386 Ha
60 - 0 - 0.40361 Ha
61 - 0 - 0.43352 Ha
62 - 0 - 0.45249 Ha
63 - 0 - 0.45312 Ha
64 - 0 - 0.45894 Ha
65 - 0 - 0.47302 Ha
66 - 0 - 0.48678 Ha
67 - 0 - 0.52299 Ha
68 - 0 - 0.52384 Ha
69 - 0 - 0.52704 Ha
70 - 0 - 0.55815 Ha
71 - 0 - 0.5979 Ha
72 - 0 - 0.6096 Ha
73 - 0 - 0.61322 Ha
74 - 0 - 0.62104 Ha
75 - 0 - 0.66155 Ha
76 - 0 - 0.67475 Ha
77 - 0 - 0.67853 Ha
78 - 0 - 0.69829 Ha
79 - 0 - 0.72237 Ha
80 - 0 - 0.7277 Ha
81 - 0 - 0.74671 Ha
82 - 0 - 0.75881 Ha
83 - 0 - 0.76247 Ha
84 - 0 - 0.77535 Ha
85 - 0 - 0.78788 Ha
86 - 0 - 0.80435 Ha
87 - 0 - 0.84763 Ha
88 - 0 - 0.89053 Ha
89 - 0 - 0.89899 Ha
90 - 0 - 0.915 Ha
91 - 0 - 0.93278 Ha
92 - 0 - 0.94437 Ha
93 - 0 - 0.95658 Ha
94 - 0 - 0.97004 Ha
95 - 0 - 0.98263 Ha
96 - 0 - 0.98402 Ha
97 - 0 - 1.03772 Ha
98 - 0 - 1.04559 Ha
99 - 0 - 1.05836 Ha
100 - 0 - 1.08575 Ha
101 - 0 - 1.14909 Ha
102 - 0 - 1.17235 Ha
103 - 0 - 1.17877 Ha
104 - 0 - 1.23312 Ha
105 - 0 - 1.23568 Ha
106 - 0 - 1.24922 Ha
107 - 0 - 1.25885 Ha
108 - 0 - 1.2887 Ha
109 - 0 - 1.34715 Ha
110 - 0 - 1.35924 Ha
111 - 0 - 1.37042 Ha
112 - 0 - 1.38828 Ha
113 - 0 - 1.39487 Ha
114 - 0 - 1.42002 Ha
115 - 0 - 1.44275 Ha
116 - 0 - 1.47545 Ha
117 - 0 - 1.54824 Ha
118 - 0 - 1.56468 Ha
119 - 0 - 1.62182 Ha
120 - 0 - 1.64691 Ha
121 - 0 - 1.65805 Ha
122 - 0 - 1.67023 Ha
123 - 0 - 1.68961 Ha
124 - 0 - 1.70758 Ha
125 - 0 - 1.72195 Ha
126 - 0 - 1.75901 Ha
127 - 0 - 1.77056 Ha
128 - 0 - 1.77716 Ha
129 - 0 - 1.78338 Ha
130 - 0 - 1.82478 Ha
131 - 0 - 1.8641 Ha
132 - 0 - 1.88306 Ha
133 - 0 - 1.88753 Ha
134 - 0 - 1.91438 Ha
135 - 0 - 1.91773 Ha
136 - 0 - 1.96653 Ha
137 - 0 - 2.00479 Ha
138 - 0 - 2.02928 Ha
139 - 0 - 2.06538 Ha
140 - 0 - 2.08788 Ha
141 - 0 - 2.10186 Ha
142 - 0 - 2.11374 Ha
143 - 0 - 2.12941 Ha
144 - 0 - 2.15043 Ha
145 - 0 - 2.17443 Ha
146 - 0 - 2.21188 Ha
147 - 0 - 2.25463 Ha
148 - 0 - 2.30346 Ha
149 - 0 - 2.30813 Ha
150 - 0 - 2.35421 Ha
151 - 0 - 2.42328 Ha
152 - 0 - 2.44922 Ha
153 - 0 - 2.50328 Ha
154 - 0 - 2.50646 Ha
155 - 0 - 2.52013 Ha
156 - 0 - 2.59495 Ha
157 - 0 - 2.59988 Ha
158 - 0 - 2.65187 Ha
159 - 0 - 2.67337 Ha
160 - 0 - 2.70227 Ha
161 - 0 - 2.71715 Ha
162 - 0 - 2.80184 Ha
163 - 0 - 2.85003 Ha
164 - 0 - 2.86386 Ha
165 - 0 - 2.87281 Ha
166 - 0 - 2.87489 Ha
167 - 0 - 2.93291 Ha
168 - 0 - 2.99032 Ha
169 - 0 - 3.09034 Ha
170 - 0 - 3.1038 Ha
171 - 0 - 3.17186 Ha
172 - 0 - 3.37837 Ha
173 - 0 - 3.65343 Ha
174 - 0 - 3.74942 Ha
175 - 0 - 3.81987 Ha
176 - 0 - 3.90858 Ha
177 - 0 - 3.934 Ha
178 - 0 - 3.99124 Ha
179 - 0 - 4.03389 Ha
180 - 0 - 4.06398 Ha
181 - 0 - 4.08467 Ha
182 - 0 - 4.30853 Ha
183 - 0 - 4.34951 Ha
184 - 0 - 4.65649 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.19411  
2 C 0.06666  
3 C -0.23615  
4 C 0.10473  
5 C 0.05264  
6 C 0.02497  
7 N 0.51113  
8 O -0.37075  
9 O -0.34977  
10 H 0.29617  
11 N 0.51483  
12 O -0.35993  
13 O -0.37128  
14 H 0.31085  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999996161 - -10.268458102 Hartree
2 C1 Val(2s) 0.982195974 - -0.163641239 Hartree
3 C1 Ryd(3s) 0.001178772 - 1.114816700 Hartree
4 C1 Ryd(4s) 0.000077715 - 4.096331520 Hartree
5 C1 Val(2p) 1.038986012 - -0.070590121 Hartree
6 C1 Ryd(3p) 0.005228826 - 0.760108374 Hartree
7 C1 Val(2p) 1.237574855 - -0.120713939 Hartree
8 C1 Ryd(3p) 0.004730763 - 1.101226762 Hartree
9 C1 Val(2p) 0.919826941 - -0.168260705 Hartree
10 C1 Ryd(3p) 0.000728312 - 0.576809042 Hartree
11 C1 Ryd(3d) 0.000919599 - 2.350615309 Hartree
12 C1 Ryd(3d) 0.000538485 - 1.856592643 Hartree
13 C1 Ryd(3d) 0.000467277 - 1.735962118 Hartree
14 C1 Ryd(3d) 0.000842052 - 2.318777643 Hartree
15 C1 Ryd(3d) 0.000815821 - 2.213445843 Hartree
16 C2 Cor(1s) 1.999996680 - -10.303272243 Hartree
17 C2 Val(2s) 0.905538086 - -0.173664365 Hartree
18 C2 Ryd(3s) 0.001423729 - 0.953035213 Hartree
19 C2 Ryd(4s) 0.000090179 - 4.112975296 Hartree
20 C2 Val(2p) 0.913154481 - -0.087502592 Hartree
21 C2 Ryd(3p) 0.005236349 - 0.947159857 Hartree
22 C2 Val(2p) 1.021229773 - -0.090000122 Hartree
23 C2 Ryd(3p) 0.007030409 - 1.024087383 Hartree
24 C2 Val(2p) 1.074792926 - -0.190402746 Hartree
25 C2 Ryd(3p) 0.000721097 - 0.607478850 Hartree
26 C2 Ryd(3d) 0.001302885 - 2.418598070 Hartree
27 C2 Ryd(3d) 0.000498373 - 1.855451721 Hartree
28 C2 Ryd(3d) 0.000700288 - 1.859716452 Hartree
29 C2 Ryd(3d) 0.001023316 - 2.425610265 Hartree
30 C2 Ryd(3d) 0.000606150 - 2.263474113 Hartree
31 C3 Cor(1s) 1.999995794 - -10.289061518 Hartree
32 C3 Val(2s) 1.002405339 - -0.180882603 Hartree
33 C3 Ryd(3s) 0.001051921 - 1.063316993 Hartree
34 C3 Ryd(4s) 0.000053594 - 4.066855314 Hartree
35 C3 Val(2p) 1.182250949 - -0.113377725 Hartree
36 C3 Ryd(3p) 0.005225353 - 0.974573401 Hartree
37 C3 Val(2p) 1.083991954 - -0.104350885 Hartree
38 C3 Ryd(3p) 0.004828058 - 0.677125385 Hartree
39 C3 Val(2p) 0.951482493 - -0.180196534 Hartree
40 C3 Ryd(3p) 0.000710380 - 0.556332860 Hartree
41 C3 Ryd(3d) 0.001084697 - 2.267855365 Hartree
42 C3 Ryd(3d) 0.000672546 - 1.803531875 Hartree
43 C3 Ryd(3d) 0.000529908 - 1.806995759 Hartree
44 C3 Ryd(3d) 0.001072055 - 2.357058954 Hartree
45 C3 Ryd(3d) 0.000792907 - 2.213554910 Hartree
46 C4 Cor(1s) 1.999996548 - -10.271038793 Hartree
47 C4 Val(2s) 0.944169182 - -0.124052249 Hartree
48 C4 Ryd(3s) 0.001387562 - 1.216796667 Hartree
49 C4 Ryd(4s) 0.000081707 - 3.955993003 Hartree
50 C4 Val(2p) 1.058357128 - 0.001366327 Hartree
51 C4 Ryd(3p) 0.005028933 - 0.764387583 Hartree
52 C4 Val(2p) 0.892540293 - -0.132557968 Hartree
53 C4 Ryd(3p) 0.002875439 - 0.593677359 Hartree
54 C4 Val(2p) 0.986382922 - -0.148340557 Hartree
55 C4 Ryd(3p) 0.000383461 - 0.578067701 Hartree
56 C4 Ryd(3d) 0.000909086 - 2.405849503 Hartree
57 C4 Ryd(3d) 0.000704563 - 1.986530814 Hartree
58 C4 Ryd(3d) 0.000618411 - 1.758555080 Hartree
59 C4 Ryd(3d) 0.001229628 - 2.359586302 Hartree
60 C4 Ryd(3d) 0.000601398 - 2.170648185 Hartree
61 C5 Cor(1s) 1.999996229 - -10.262235065 Hartree
62 C5 Val(2s) 0.967533557 - -0.110975452 Hartree
63 C5 Ryd(3s) 0.002088545 - 1.216515260 Hartree
64 C5 Ryd(4s) 0.000030442 - 4.044726183 Hartree
65 C5 Val(2p) 1.113804788 - -0.094978398 Hartree
66 C5 Ryd(3p) 0.004270247 - 0.644994261 Hartree
67 C5 Val(2p) 0.971533710 - -0.031021742 Hartree
68 C5 Ryd(3p) 0.004724529 - 0.696337728 Hartree
69 C5 Val(2p) 0.877629295 - -0.131690610 Hartree
70 C5 Ryd(3p) 0.000560937 - 0.591200777 Hartree
71 C5 Ryd(3d) 0.001067712 - 2.337167876 Hartree
72 C5 Ryd(3d) 0.001031058 - 1.866860290 Hartree
73 C5 Ryd(3d) 0.000550345 - 1.871575388 Hartree
74 C5 Ryd(3d) 0.001701907 - 2.390175342 Hartree
75 C5 Ryd(3d) 0.000840018 - 2.167800834 Hartree
76 C6 Cor(1s) 1.999996473 - -10.312405228 Hartree
77 C6 Val(2s) 0.911575490 - -0.167090902 Hartree
78 C6 Ryd(3s) 0.001807086 - 0.939287292 Hartree
79 C6 Ryd(4s) 0.000113393 - 4.109293663 Hartree
80 C6 Val(2p) 0.952019568 - -0.089659733 Hartree
81 C6 Ryd(3p) 0.005899976 - 0.897782315 Hartree
82 C6 Val(2p) 1.011987148 - -0.095425471 Hartree
83 C6 Ryd(3p) 0.008728460 - 0.995766822 Hartree
84 C6 Val(2p) 1.077258834 - -0.190066558 Hartree
85 C6 Ryd(3p) 0.000844138 - 0.611469138 Hartree
86 C6 Ryd(3d) 0.001972026 - 2.411039360 Hartree
87 C6 Ryd(3d) 0.000579402 - 1.864387939 Hartree
88 C6 Ryd(3d) 0.000655511 - 1.883409351 Hartree
89 C6 Ryd(3d) 0.001018337 - 2.488828481 Hartree
90 C6 Ryd(3d) 0.000575137 - 2.281212076 Hartree
91 N7 Cor(1s) 1.999999730 - -14.596373687 Hartree
92 N7 Val(2s) 1.092116485 - -0.470738642 Hartree
93 N7 Ryd(3s) 0.004887407 - 1.472467877 Hartree
94 N7 Ryd(4s) 0.000454293 - 3.603146104 Hartree
95 N7 Val(2p) 1.126795705 - -0.269795194 Hartree
96 N7 Ryd(3p) 0.011935938 - 0.970733087 Hartree
97 N7 Val(2p) 1.043216555 - -0.245724339 Hartree
98 N7 Ryd(3p) 0.014856604 - 1.072099527 Hartree
99 N7 Val(2p) 1.176263620 - -0.338626969 Hartree
100 N7 Ryd(3p) 0.001066333 - 0.713580768 Hartree
101 N7 Ryd(3d) 0.005564614 - 2.442526703 Hartree
102 N7 Ryd(3d) 0.002295969 - 1.861536775 Hartree
103 N7 Ryd(3d) 0.004245660 - 1.939867009 Hartree
104 N7 Ryd(3d) 0.004626212 - 2.426412274 Hartree
105 N7 Ryd(3d) 0.000549565 - 2.203716148 Hartree
106 O8 Cor(1s) 1.999997925 - -19.204786475 Hartree
107 O8 Val(2s) 1.752466573 - -0.742944249 Hartree
108 O8 Ryd(3s) 0.001535858 - 1.771153727 Hartree
109 O8 Ryd(4s) 0.000037095 - 3.283974268 Hartree
110 O8 Val(2p) 1.885181437 - -0.309277005 Hartree
111 O8 Ryd(3p) 0.002393918 - 1.091552893 Hartree
112 O8 Val(2p) 1.282486906 - -0.262365033 Hartree
113 O8 Ryd(3p) 0.000396454 - 1.151914039 Hartree
114 O8 Val(2p) 1.433794846 - -0.295096919 Hartree
115 O8 Ryd(3p) 0.001648846 - 0.953965894 Hartree
116 O8 Ryd(3d) 0.003189841 - 2.255098583 Hartree
117 O8 Ryd(3d) 0.000028860 - 1.786080596 Hartree
118 O8 Ryd(3d) 0.003654552 - 2.052304935 Hartree
119 O8 Ryd(3d) 0.003019364 - 2.452862135 Hartree
120 O8 Ryd(3d) 0.000914718 - 2.035507794 Hartree
121 O9 Cor(1s) 1.999997929 - -19.205734840 Hartree
122 O9 Val(2s) 1.750842627 - -0.740707539 Hartree
123 O9 Ryd(3s) 0.001550510 - 1.757014828 Hartree
124 O9 Ryd(4s) 0.000033789 - 3.295970652 Hartree
125 O9 Val(2p) 1.443163096 - -0.273886175 Hartree
126 O9 Ryd(3p) 0.000715612 - 1.131135760 Hartree
127 O9 Val(2p) 1.721660580 - -0.295039569 Hartree
128 O9 Ryd(3p) 0.002094763 - 1.081029282 Hartree
129 O9 Val(2p) 1.417126643 - -0.293601813 Hartree
130 O9 Ryd(3p) 0.001675562 - 0.954811605 Hartree
131 O9 Ryd(3d) 0.003219815 - 2.404681207 Hartree
132 O9 Ryd(3d) 0.002939028 - 1.982281736 Hartree
133 O9 Ryd(3d) 0.000779917 - 1.859571783 Hartree
134 O9 Ryd(3d) 0.003055498 - 2.307911250 Hartree
135 O9 Ryd(3d) 0.000912025 - 2.035106570 Hartree
136 H10 Val(1s) 0.702553247 - 0.077400935 Hartree
137 H10 Ryd(2s) 0.001272056 - 0.543563385 Hartree
138 N11 Cor(1s) 1.999999726 - -14.604923461 Hartree
139 N11 Val(2s) 1.091364081 - -0.478190461 Hartree
140 N11 Ryd(3s) 0.004662718 - 1.455751972 Hartree
141 N11 Ryd(4s) 0.000432777 - 3.574774206 Hartree
142 N11 Val(2p) 1.141867069 - -0.282168533 Hartree
143 N11 Ryd(3p) 0.011585054 - 0.950459590 Hartree
144 N11 Val(2p) 1.026293197 - -0.248976296 Hartree
145 N11 Ryd(3p) 0.015551117 - 1.084383011 Hartree
146 N11 Val(2p) 1.175195633 - -0.346140982 Hartree
147 N11 Ryd(3p) 0.000906912 - 0.702233248 Hartree
148 N11 Ryd(3d) 0.005301956 - 2.427678124 Hartree
149 N11 Ryd(3d) 0.001964181 - 1.834834752 Hartree
150 N11 Ryd(3d) 0.004643603 - 1.947583686 Hartree
151 N11 Ryd(3d) 0.004833393 - 2.423827279 Hartree
152 N11 Ryd(3d) 0.000566386 - 2.193746107 Hartree
153 O12 Cor(1s) 1.999997903 - -19.212012306 Hartree
154 O12 Val(2s) 1.750635753 - -0.748514110 Hartree
155 O12 Ryd(3s) 0.001602579 - 1.773680554 Hartree
156 O12 Ryd(4s) 0.000043881 - 3.274201425 Hartree
157 O12 Val(2p) 1.888923906 - -0.316241144 Hartree
158 O12 Ryd(3p) 0.002387023 - 1.096114039 Hartree
159 O12 Val(2p) 1.276072623 - -0.268690253 Hartree
160 O12 Ryd(3p) 0.000452601 - 1.153240491 Hartree
161 O12 Val(2p) 1.427232426 - -0.301551318 Hartree
162 O12 Ryd(3p) 0.001666409 - 0.947707016 Hartree
163 O12 Ryd(3d) 0.003154594 - 2.243342959 Hartree
164 O12 Ryd(3d) 0.000060185 - 1.775394945 Hartree
165 O12 Ryd(3d) 0.003663536 - 2.047647120 Hartree
166 O12 Ryd(3d) 0.003114245 - 2.451791947 Hartree
167 O12 Ryd(3d) 0.000924877 - 2.031528716 Hartree
168 O13 Cor(1s) 1.999997937 - -19.211423772 Hartree
169 O13 Val(2s) 1.751498269 - -0.749742259 Hartree
170 O13 Ryd(3s) 0.001603153 - 1.753911194 Hartree
171 O13 Ryd(4s) 0.000041260 - 3.266211529 Hartree
172 O13 Val(2p) 1.495258109 - -0.286265788 Hartree
173 O13 Ryd(3p) 0.000827072 - 1.144932442 Hartree
174 O13 Val(2p) 1.672664398 - -0.300043078 Hartree
175 O13 Ryd(3p) 0.001977051 - 1.099985760 Hartree
176 O13 Val(2p) 1.434925593 - -0.302280996 Hartree
177 O13 Ryd(3p) 0.001656874 - 0.946207055 Hartree
178 O13 Ryd(3d) 0.003194423 - 2.425632341 Hartree
179 O13 Ryd(3d) 0.002690972 - 1.949032108 Hartree
180 O13 Ryd(3d) 0.001005938 - 1.872668944 Hartree
181 O13 Ryd(3d) 0.003015224 - 2.266580661 Hartree
182 O13 Ryd(3d) 0.000922424 - 2.030706897 Hartree
183 H14 Val(1s) 0.687379712 - 0.092947877 Hartree
184 H14 Ryd(2s) 0.001765875 - 0.591233267 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999996161 - -10.268458102 Hartree
2 CR(1)C2 s(100.00%) 1.999996680 - -10.303272243 Hartree
3 CR(1)C3 s(100.00%) 1.999995794 - -10.289061518 Hartree
4 CR(1)C4 s(100.00%) 1.999996548 - -10.271038793 Hartree
5 CR(1)C5 s(100.00%) 1.999996229 - -10.262235065 Hartree
6 CR(1)C6 s(100.00%) 1.999996473 - -10.312405228 Hartree
7 CR(1)N7 s(100.00%) 1.999999730 - -14.596373687 Hartree
8 CR(1)O8 s(100.00%) 1.999997925 - -19.204786475 Hartree
9 CR(1)O9 s(100.00%) 1.999997929 - -19.205734840 Hartree
10 CR(1)N11 s(100.00%) 1.999999726 - -14.604923461 Hartree
11 CR(1)O12 s(100.00%) 1.999997903 - -19.212012306 Hartree
12 CR(1)O13 s(100.00%) 1.999997937 - -19.211423772 Hartree
13 LP(1)N7 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.177092138 - -0.340170874 Hartree
14 LP(1)O8 s(75.32%)p0.33(24.66%)d0.00(0.02%) 1.981162849 - -0.683099003 Hartree
15 LP(2)O8 s(0.14%)p99.99(99.71%)d1.16(0.16%) 1.895587288 - -0.312501901 Hartree
16 LP(1)O9 s(75.16%)p0.33(24.82%)d0.00(0.02%) 1.981111513 - -0.681113787 Hartree
17 LP(2)O9 s(0.13%)p99.99(99.71%)d1.24(0.16%) 1.891286439 - -0.310408351 Hartree
18 LP(1)N11 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.175979584 - -0.347527588 Hartree
19 LP(1)O12 s(75.30%)p0.33(24.69%)d0.00(0.02%) 1.980281283 - -0.689450491 Hartree
20 LP(2)O12 s(0.03%)p99.99(99.81%)d5.38(0.16%) 1.892189426 - -0.318287264 Hartree
21 LP(1)O13 s(75.27%)p0.33(24.71%)d0.00(0.02%) 1.980754552 - -0.690119259 Hartree
22 LP(2)O13 s(0.09%)p99.99(99.75%)d1.78(0.16%) 1.894475048 - -0.319370407 Hartree
23 BD(1)C1(C2) 1s(34.75%)p1.88(65.18%)d0.00(0.07%) 0.982081786 - -0.074118644 Hartree
24 BD(1)C2(C1) 2s(38.39%)p1.60(61.56%)d0.00(0.05%) 1.013428882 - -0.097783074 Hartree
25 BD(1)C1(C6) 1s(34.73%)p1.88(65.20%)d0.00(0.07%) 0.984534785 - -0.074919876 Hartree
26 BD(1)C6(C1) 6s(39.89%)p1.51(60.06%)d0.00(0.05%) 1.007379830 - -0.094887927 Hartree
27 BD(2)C1(C6) 1s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.920140195 - -0.166129324 Hartree
28 BD(2)C6(C1) 6s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.077308241 - -0.189891080 Hartree
29 BD(1)C1(H14) 1s(30.47%)p2.28(69.47%)d0.00(0.06%) 1.295852593 - -0.190812821 Hartree
30 BD(1)H14(C1) 14s(100.00%) 0.687368024 - 0.095267131 Hartree
31 BD(1)C2(C3) 2s(36.84%)p1.71(63.11%)d0.00(0.05%) 1.002687583 - -0.110248911 Hartree
32 BD(1)C3(C2) 3s(34.70%)p1.88(65.22%)d0.00(0.08%) 0.975572460 - -0.087834940 Hartree
33 BD(2)C2(C3) 2s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.074721051 - -0.190262885 Hartree
34 BD(2)C3(C2) 3s(0.00%)p1.00(99.92%)d0.00(0.08%) 0.952019474 - -0.178627675 Hartree
35 BD(1)C2(N11) 2s(24.67%)p3.05(75.18%)d0.01(0.14%) 0.825938162 - -0.131395382 Hartree
36 BD(1)N11(C2) 11s(35.44%)p1.82(64.50%)d0.00(0.06%) 1.269544452 - -0.403369835 Hartree
37 BD(1)C3(C4) 3s(32.60%)p2.07(67.33%)d0.00(0.07%) 0.998359616 - -0.083794958 Hartree
38 BD(1)C4(C3) 4s(49.28%)p1.03(50.64%)d0.00(0.07%) 0.996199857 - -0.080517297 Hartree
39 BD(1)C3(H10) 3s(32.60%)p2.07(67.34%)d0.00(0.06%) 1.299845894 - -0.210725019 Hartree
40 BD(1)H10(C3) 10s(100.00%) 0.702540236 - 0.079775717 Hartree
41 BD(1)C4(C5) 4s(50.59%)p0.98(49.33%)d0.00(0.08%) 1.010454261 - -0.030807930 Hartree
42 BD(1)C5(C4) 5s(50.51%)p0.98(49.39%)d0.00(0.10%) 0.990900758 - -0.006799013 Hartree
43 BD(2)C4(C5) 4s(0.13%)p99.99(99.76%)d0.81(0.11%) 0.894235581 - -0.127799866 Hartree
44 BD(2)C5(C4) 5s(0.90%)p99.99(98.96%)d0.16(0.14%) 1.086025701 - -0.143685065 Hartree
45 BD(3)C4(C5) 4s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.986907360 - -0.147653438 Hartree
46 BD(3)C5(C4) 5s(0.00%)p1.00(99.86%)d0.00(0.14%) 0.878535601 - -0.129264584 Hartree
47 BD(1)C5(C6) 5s(48.65%)p1.05(51.26%)d0.00(0.09%) 0.983139866 - -0.067492406 Hartree
48 BD(1)C6(C5) 6s(35.11%)p1.85(64.83%)d0.00(0.06%) 1.021083862 - -0.110244278 Hartree
49 BD(1)C6(N7) 6s(24.89%)p3.01(74.97%)d0.01(0.14%) 0.849343576 - -0.135488537 Hartree
50 BD(1)N7(C6) 7s(35.26%)p1.83(64.68%)d0.00(0.06%) 1.269505205 - -0.393220506 Hartree
51 BD(1)N7(O8) 7s(32.26%)p2.10(67.63%)d0.00(0.11%) 1.001903603 - -0.290729051 Hartree
52 BD(1)O8(N7) 8s(24.61%)p3.05(75.06%)d0.01(0.33%) 1.051786697 - -0.308532627 Hartree
53 BD(1)N7(O9) 7s(32.30%)p2.09(67.59%)d0.00(0.11%) 1.000646940 - -0.288390417 Hartree
54 BD(1)O9(N7) 9s(24.78%)p3.02(74.89%)d0.01(0.33%) 1.051710438 - -0.307579217 Hartree
55 BD(1)O8(O9) 8s(0.00%)p1.00(99.80%)d0.00(0.20%) 1.436708920 - -0.296754453 Hartree
56 BD(1)O9(O8) 9s(0.00%)p1.00(99.79%)d0.00(0.21%) 1.420042132 - -0.295322940 Hartree
57 BD(1)N11(O12) 11s(32.27%)p2.10(67.62%)d0.00(0.11%) 1.000151784 - -0.296073373 Hartree
58 BD(1)O12(N11) 12s(24.74%)p3.03(74.92%)d0.01(0.34%) 1.051689043 - -0.315003973 Hartree
59 BD(1)N11(O13) 11s(32.12%)p2.11(67.77%)d0.00(0.11%) 1.000167981 - -0.296567069 Hartree
60 BD(1)O13(N11) 13s(24.71%)p3.03(74.96%)d0.01(0.33%) 1.052656084 - -0.315918893 Hartree
61 BD(1)O12(O13) 12s(0.00%)p1.00(99.79%)d0.00(0.21%) 1.430162904 - -0.303238447 Hartree
62 BD(1)O13(O12) 13s(0.00%)p1.00(99.80%)d0.00(0.20%) 1.437848941 - -0.303936077 Hartree
63 RY(1)C1 s(0.01%)p1.00(99.97%)d0.00(0.02%) 0.004781243 - 0.756835253 Hartree
64 RY(2)C1 s(0.28%)p99.99(97.60%)d7.67(2.13%) 0.004217000 - 1.161209437 Hartree
65 RY(3)C1 s(87.29%)p0.01(0.69%)d0.14(12.02%) 0.000822060 - 1.172992950 Hartree
66 RY(4)C1 s(0.00%)p1.00(95.47%)d0.05(4.53%) 0.000752196 - 0.600614955 Hartree
67 RY(5)C1 s(0.00%)p1.00(0.55%)d99.99(99.45%) 0.000654208 - 1.850423037 Hartree
68 RY(6)C1 s(2.05%)p0.10(0.21%)d47.63(97.74%) 0.000139892 - 2.325019102 Hartree
69 RY(7)C1 s(14.74%)p0.11(1.69%)d5.67(83.57%) 0.000082644 - 2.175149776 Hartree
70 RY(8)C1 s(95.21%)p0.00(0.00%)d0.05(4.78%) 0.000031162 - 4.063759258 Hartree
71 RY(9)C1 s(0.00%)p1.00(4.05%)d23.68(95.95%) 0.000014416 - 1.716194431 Hartree
72 RY(10)C1 s(0.47%)p0.00(0.00%)d99.99(99.53%) 0.000007225 - 2.285262416 Hartree
73 RY(1)C2 s(0.09%)p99.99(99.35%)d5.94(0.56%) 0.007400492 - 1.065343533 Hartree
74 RY(2)C2 s(2.16%)p41.17(89.07%)d4.05(8.76%) 0.005015171 - 1.122584952 Hartree
75 RY(3)C2 s(89.11%)p0.05(4.17%)d0.08(6.71%) 0.001547813 - 0.949924218 Hartree
76 RY(4)C2 s(0.00%)p1.00(54.49%)d0.84(45.51%) 0.000925704 - 1.165506300 Hartree
77 RY(5)C2 s(0.00%)p1.00(15.71%)d5.36(84.29%) 0.000826083 - 1.672956130 Hartree
78 RY(6)C2 s(1.65%)p0.36(0.60%)d59.32(97.75%) 0.000430275 - 2.395402441 Hartree
79 RY(7)C2 s(0.00%)p1.00(29.82%)d2.35(70.18%) 0.000239845 - 1.484044732 Hartree
80 RY(8)C2 s(33.14%)p0.18(5.82%)d1.84(61.04%) 0.000137112 - 2.750183507 Hartree
81 RY(9)C2 s(72.45%)p0.02(1.13%)d0.36(26.42%) 0.000041070 - 3.553206927 Hartree
82 RY(10)C2 s(1.48%)p0.00(0.01%)d66.40(98.51%) 0.000008798 - 2.296554905 Hartree
83 RY(1)C3 s(1.76%)p54.24(95.21%)d1.73(3.03%) 0.005275683 - 0.871705703 Hartree
84 RY(2)C3 s(0.43%)p99.99(89.52%)d23.10(10.04%) 0.002683893 - 0.999940033 Hartree
85 RY(3)C3 s(60.92%)p0.13(7.68%)d0.52(31.39%) 0.000827538 - 1.347304894 Hartree
86 RY(4)C3 s(0.00%)p1.00(87.48%)d0.14(12.52%) 0.000758098 - 0.687498871 Hartree
87 RY(5)C3 s(0.00%)p1.00(8.17%)d11.25(91.83%) 0.000612657 - 1.738347004 Hartree
88 RY(6)C3 s(10.52%)p0.34(3.60%)d8.17(85.89%) 0.000116213 - 2.229857953 Hartree
89 RY(7)C3 s(47.66%)p0.08(3.99%)d1.01(48.35%) 0.000054898 - 2.445392616 Hartree
90 RY(8)C3 s(78.58%)p0.00(0.04%)d0.27(21.38%) 0.000017087 - 3.499603369 Hartree
91 RY(9)C3 s(0.00%)p1.00(4.43%)d21.55(95.57%) 0.000005097 - 1.739445759 Hartree
92 RY(10)C3 s(0.23%)p0.30(0.07%)d99.99(99.70%) 0.000003547 - 2.210279459 Hartree
93 RY(1)C4 s(0.37%)p99.99(98.26%)d3.74(1.37%) 0.003834148 - 0.691903832 Hartree
94 RY(2)C4 s(4.06%)p21.96(89.18%)d1.66(6.76%) 0.002102269 - 0.865414707 Hartree
95 RY(3)C4 s(0.00%)p1.00(1.07%)d92.48(98.93%) 0.000782639 - 1.980705937 Hartree
96 RY(4)C4 s(0.00%)p1.00(85.98%)d0.16(14.02%) 0.000391788 - 0.712185027 Hartree
97 RY(5)C4 s(86.48%)p0.03(2.34%)d0.13(11.18%) 0.000238961 - 1.144626404 Hartree
98 RY(6)C4 s(10.54%)p0.65(6.82%)d7.84(82.64%) 0.000055929 - 2.162196995 Hartree
99 RY(7)C4 s(92.69%)p0.01(0.51%)d0.07(6.80%) 0.000051822 - 3.974965060 Hartree
100 RY(8)C4 s(0.00%)p1.00(13.02%)d6.68(86.98%) 0.000007570 - 1.629575513 Hartree
101 RY(9)C4 s(4.85%)p0.65(3.13%)d18.98(92.02%) 0.000006035 - 2.142537076 Hartree
102 RY(10)C4 s(1.02%)p0.02(0.02%)d97.16(98.96%) 0.000001494 - 2.469175730 Hartree
103 RY(1)C5 s(1.19%)p82.27(98.10%)d0.59(0.71%) 0.004573785 - 0.735613757 Hartree
104 RY(2)C5 s(3.79%)p25.25(95.57%)d0.17(0.65%) 0.002610986 - 0.602694999 Hartree
105 RY(3)C5 s(0.00%)p1.00(15.48%)d5.46(84.52%) 0.000649700 - 1.729539721 Hartree
106 RY(4)C5 s(0.00%)p1.00(80.17%)d0.25(19.83%) 0.000579785 - 0.817957335 Hartree
107 RY(5)C5 s(69.10%)p0.06(4.28%)d0.39(26.62%) 0.000240065 - 1.423947875 Hartree
108 RY(6)C5 s(23.37%)p0.02(0.44%)d3.26(76.19%) 0.000071068 - 2.388706501 Hartree
109 RY(7)C5 s(39.94%)p0.05(1.80%)d1.46(58.26%) 0.000020057 - 2.796639865 Hartree
110 RY(8)C5 s(60.28%)p0.00(0.10%)d0.66(39.63%) 0.000010633 - 3.157000410 Hartree
111 RY(9)C5 s(0.00%)p1.00(4.48%)d21.30(95.52%) 0.000006550 - 1.779713374 Hartree
112 RY(10)C5 s(2.28%)p0.05(0.11%)d42.84(97.62%) 0.000002536 - 2.374114967 Hartree
113 RY(1)C6 s(1.87%)p51.18(95.93%)d1.17(2.20%) 0.010256327 - 1.035029828 Hartree
114 RY(2)C6 s(7.11%)p10.83(77.03%)d2.23(15.87%) 0.004699142 - 1.207842602 Hartree
115 RY(3)C6 s(62.21%)p0.33(20.48%)d0.28(17.31%) 0.002118797 - 1.068892279 Hartree
116 RY(4)C6 s(0.00%)p1.00(72.70%)d0.38(27.30%) 0.001025698 - 0.954874082 Hartree
117 RY(5)C6 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000730641 - 1.877241703 Hartree
118 RY(6)C6 s(14.03%)p0.02(0.23%)d6.11(85.74%) 0.000455850 - 2.284624227 Hartree
119 RY(7)C6 s(29.62%)p0.18(5.45%)d2.19(64.94%) 0.000293660 - 2.445219740 Hartree
120 RY(8)C6 s(0.00%)p1.00(27.27%)d2.67(72.73%) 0.000273305 - 1.526975165 Hartree
121 RY(9)C6 s(82.28%)p0.01(1.00%)d0.20(16.72%) 0.000056697 - 3.778229142 Hartree
122 RY(10)C6 s(3.00%)p0.01(0.03%)d32.28(96.97%) 0.000008882 - 2.291816825 Hartree
123 RY(1)N7 s(0.01%)p1.00(96.47%)d0.04(3.52%) 0.016018840 - 1.111137497 Hartree
124 RY(2)N7 s(7.29%)p6.79(49.51%)d5.92(43.19%) 0.009483807 - 1.453345764 Hartree
125 RY(3)N7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.005584850 - 1.993835255 Hartree
126 RY(4)N7 s(0.01%)p1.00(3.62%)d26.65(96.38%) 0.003418504 - 2.432972468 Hartree
127 RY(5)N7 s(22.65%)p1.07(24.28%)d2.34(53.07%) 0.003247135 - 2.142832916 Hartree
128 RY(6)N7 s(0.00%)p1.00(34.83%)d1.87(65.17%) 0.001171707 - 1.426212988 Hartree
129 RY(7)N7 s(83.92%)p0.17(14.33%)d0.02(1.74%) 0.000574919 - 1.452772218 Hartree
130 RY(8)N7 s(68.68%)p0.17(11.73%)d0.29(19.59%) 0.000201112 - 3.149094786 Hartree
131 RY(9)N7 s(0.00%)p1.00(65.18%)d0.53(34.82%) 0.000022886 - 1.096480214 Hartree
132 RY(10)N7 s(17.61%)p0.01(0.15%)d4.67(82.23%) 0.000003311 - 2.435027873 Hartree
133 RY(1)O8 s(0.00%)p1.00(93.99%)d0.06(6.01%) 0.002392652 - 0.970811429 Hartree
134 RY(2)O8 s(1.00%)p93.20(93.28%)d5.72(5.72%) 0.002288710 - 1.070668214 Hartree
135 RY(3)O8 s(80.15%)p0.21(16.77%)d0.04(3.08%) 0.000667231 - 1.911893133 Hartree
136 RY(4)O8 s(3.84%)p6.93(26.61%)d18.11(69.55%) 0.000069034 - 1.924979648 Hartree
137 RY(5)O8 s(42.88%)p0.71(30.48%)d0.62(26.64%) 0.000042717 - 1.715840021 Hartree
138 RY(6)O8 s(0.00%)p1.00(0.11%)d99.99(99.89%) 0.000025256 - 1.810444347 Hartree
139 RY(7)O8 s(13.95%)p1.34(18.65%)d4.83(67.40%) 0.000010921 - 2.303986815 Hartree
140 RY(8)O8 s(15.08%)p0.52(7.82%)d5.11(77.10%) 0.000005396 - 1.959981561 Hartree
141 RY(9)O8 s(43.03%)p0.16(6.97%)d1.16(50.00%) 0.000001320 - 3.144261290 Hartree
142 RY(10)O8 s(0.00%)p1.00(6.11%)d15.37(93.89%) 0.000000277 - 2.012753182 Hartree
143 RY(1)O9 s(0.00%)p1.00(94.20%)d0.06(5.80%) 0.002455484 - 0.970601621 Hartree
144 RY(2)O9 s(0.77%)p99.99(93.47%)d7.50(5.76%) 0.002351951 - 1.058978681 Hartree
145 RY(3)O9 s(80.28%)p0.21(16.87%)d0.04(2.85%) 0.000677641 - 1.890724830 Hartree
146 RY(4)O9 s(3.22%)p4.69(15.09%)d25.39(81.69%) 0.000061179 - 2.212115386 Hartree
147 RY(5)O9 s(44.83%)p0.82(36.64%)d0.41(18.53%) 0.000033995 - 1.554595688 Hartree
148 RY(6)O9 s(0.00%)p1.00(0.08%)d99.99(99.92%) 0.000023126 - 1.809217841 Hartree
149 RY(7)O9 s(11.49%)p0.75(8.56%)d6.96(79.95%) 0.000008713 - 2.395048949 Hartree
150 RY(8)O9 s(14.04%)p1.36(19.09%)d4.76(66.87%) 0.000005507 - 1.759160767 Hartree
151 RY(9)O9 s(45.31%)p0.24(10.86%)d0.97(43.83%) 0.000000937 - 3.131693319 Hartree
152 RY(10)O9 s(0.00%)p1.00(5.93%)d15.86(94.07%) 0.000000407 - 2.018566789 Hartree
153 RY(1)H10 s(100.00%) 0.001285067 - 0.541188603 Hartree
154 RY(1)N11 s(0.00%)p1.00(96.79%)d0.03(3.21%) 0.016176346 - 1.103137647 Hartree
155 RY(2)N11 s(7.39%)p6.73(49.73%)d5.80(42.88%) 0.009328957 - 1.443722997 Hartree
156 RY(3)N11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.005535810 - 1.983910354 Hartree
157 RY(4)N11 s(11.25%)p1.35(15.21%)d6.53(73.54%) 0.003397573 - 2.264889136 Hartree
158 RY(5)N11 s(8.77%)p1.58(13.89%)d8.82(77.34%) 0.003366474 - 2.300521847 Hartree
159 RY(6)N11 s(0.00%)p1.00(25.72%)d2.89(74.28%) 0.001169821 - 1.519883358 Hartree
160 RY(7)N11 s(87.41%)p0.00(0.30%)d0.14(12.29%) 0.000212777 - 2.606216826 Hartree
161 RY(8)N11 s(67.26%)p0.35(23.73%)d0.13(9.01%) 0.000104071 - 1.980149878 Hartree
162 RY(9)N11 s(0.00%)p1.00(74.30%)d0.35(25.70%) 0.000025114 - 0.982244580 Hartree
163 RY(10)N11 s(18.08%)p0.03(0.46%)d4.51(81.46%) 0.000007332 - 2.398656945 Hartree
164 RY(1)O12 s(0.00%)p1.00(94.02%)d0.06(5.98%) 0.002432422 - 0.964648376 Hartree
165 RY(2)O12 s(1.03%)p90.80(93.50%)d5.31(5.47%) 0.002317024 - 1.069312910 Hartree
166 RY(3)O12 s(79.76%)p0.21(17.12%)d0.04(3.11%) 0.000695947 - 1.919082220 Hartree
167 RY(4)O12 s(9.58%)p4.22(40.37%)d5.23(50.05%) 0.000074528 - 1.605733471 Hartree
168 RY(5)O12 s(40.52%)p0.40(16.08%)d1.07(43.39%) 0.000046736 - 2.032256121 Hartree
169 RY(6)O12 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000026849 - 1.792129148 Hartree
170 RY(7)O12 s(9.31%)p1.59(14.80%)d8.15(75.89%) 0.000011114 - 2.257268618 Hartree
171 RY(8)O12 s(21.07%)p0.51(10.71%)d3.24(68.21%) 0.000005543 - 2.039139404 Hartree
172 RY(9)O12 s(38.65%)p0.21(7.99%)d1.38(53.36%) 0.000001437 - 3.090403609 Hartree
173 RY(10)O12 s(0.00%)p1.00(6.15%)d15.26(93.85%) 0.000000380 - 2.015658685 Hartree
174 RY(1)O13 s(0.00%)p1.00(93.93%)d0.06(6.07%) 0.002402859 - 0.963895783 Hartree
175 RY(2)O13 s(1.31%)p71.07(93.05%)d4.31(5.64%) 0.002280466 - 1.068241775 Hartree
176 RY(3)O13 s(79.93%)p0.21(16.97%)d0.04(3.10%) 0.000690766 - 1.891702788 Hartree
177 RY(4)O13 s(13.31%)p3.42(45.53%)d3.09(41.17%) 0.000077604 - 1.479044865 Hartree
178 RY(5)O13 s(33.71%)p0.41(13.84%)d1.56(52.45%) 0.000049567 - 2.086479194 Hartree
179 RY(6)O13 s(0.00%)p1.00(0.04%)d99.99(99.96%) 0.000027100 - 1.792504792 Hartree
180 RY(7)O13 s(11.06%)p1.44(15.96%)d6.60(72.99%) 0.000010492 - 2.306975940 Hartree
181 RY(8)O13 s(17.06%)p0.32(5.47%)d4.54(77.47%) 0.000006064 - 2.013265442 Hartree
182 RY(9)O13 s(43.57%)p0.22(9.76%)d1.07(46.67%) 0.000000742 - 3.131608255 Hartree
183 RY(10)O13 s(0.00%)p1.00(6.24%)d15.03(93.76%) 0.000000477 - 2.013162614 Hartree
184 RY(1)H14 s(100.00%) 0.001777563 - 0.588914012 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999996161 - -10.268458102 Hartree
2 CR(1)C2 2 1.999996680 - -10.303272243 Hartree
3 CR(1)C3 3 1.999995794 - -10.289061518 Hartree
4 CR(1)C4 4 1.999996548 - -10.271038793 Hartree
5 CR(1)C5 5 1.999996229 - -10.262235065 Hartree
6 CR(1)C6 6 1.999996473 - -10.312405228 Hartree
7 CR(1)N7 7 1.999999730 - -14.596373687 Hartree
8 CR(1)O8 8 1.999997925 - -19.204786475 Hartree
9 CR(1)O9 9 1.999997929 - -19.205734840 Hartree
10 CR(1)N11 10 1.999999726 - -14.604923461 Hartree
11 CR(1)O12 11 1.999997903 - -19.212012306 Hartree
12 CR(1)O13 12 1.999997937 - -19.211423772 Hartree
13 LP(1)N7 13 1.177092138 - -0.340170874 Hartree
14 LP(1)O8 14 1.981162849 - -0.683099003 Hartree
15 LP(2)O8 15 1.895587288 - -0.312501901 Hartree
16 LP(1)O9 16 1.981111513 - -0.681113787 Hartree
17 LP(2)O9 17 1.891286439 - -0.310408351 Hartree
18 LP(1)N11 18 1.175979584 - -0.347527588 Hartree
19 LP(1)O12 19 1.980281283 - -0.689450491 Hartree
20 LP(2)O12 20 1.892189426 - -0.318287264 Hartree
21 LP(1)O13 21 1.980754552 - -0.690119259 Hartree
22 LP(2)O13 22 1.894475048 - -0.319370407 Hartree
23 BD(1)C1-C2 23, 24 1.977349461 - -0.669313347 Hartree
24 BD(1)C1-C6 25, 26 1.967317423 - -0.668103989 Hartree
25 BD(2)C1-C6 27, 28 1.663876409 - -0.319560710 Hartree
26 BD(1)C1-H14 29, 30 1.969165874 - -0.540290493 Hartree
27 BD(1)C2-C3 31, 32 1.954428810 - -0.665361732 Hartree
28 BD(2)C2-C3 33, 34 1.656926049 - -0.321189332 Hartree
29 BD(1)C2-N11 35, 36 1.986577772 - -0.769050986 Hartree
30 BD(1)C3-C4 37, 38 1.980650785 - -0.681481469 Hartree
31 BD(1)C3-H10 39, 40 1.982574338 - -0.563035217 Hartree
32 BD(1)C4-C5 41, 42 1.989973977 - -0.710925488 Hartree
33 BD(2)C4-C5 43, 44 1.912218332 - -0.353281635 Hartree
34 BD(3)C4-C5 45, 46 1.640561118 - -0.324006527 Hartree
35 BD(1)C5-C6 47, 48 1.976283281 - -0.673855292 Hartree
36 BD(1)C6-N7 49, 50 1.991216218 - -0.769122961 Hartree
37 BD(1)N7-O8 51, 52 1.995333382 - -0.992569358 Hartree
38 BD(1)N7-O9 53, 54 1.995449732 - -0.995330647 Hartree
39 BD(1)O8-O9 55, 56 1.992097891 - -0.324453232 Hartree
40 BD(1)N11-O12 57, 58 1.995204015 - -1.002138509 Hartree
41 BD(1)N11-O13 59, 60 1.995569118 - -1.000143443 Hartree
42 BD(1)O12-O13 61, 62 1.991404446 - -0.331549905 Hartree
43 BD*(1)C1-C2 0.018161207 - 0.497411628 Hartree
44 BD*(1)C1-C6 0.024597191 - 0.498296186 Hartree
45 BD*(2)C1-C6 0.333572027 β -0.036459694 Hartree
46 BD*(1)C1-H14 0.014054743 β 0.444744804 Hartree
47 BD*(1)C2-C3 0.023831233 β 0.467277881 Hartree
48 BD*(2)C2-C3 0.369814477 β -0.047701228 Hartree
49 BD*(1)C2-N11 0.108904842 β 0.234285769 Hartree
50 BD*(1)C3-C4 0.013908687 β 0.517169214 Hartree
51 BD*(1)C3-H10 0.019811792 β 0.432085915 Hartree
52 BD*(1)C4-C5 0.011381041 β 0.673318545 Hartree
53 BD*(2)C4-C5 0.068042950 β 0.081796703 Hartree
54 BD*(3)C4-C5 0.224881843 β 0.047088505 Hartree
55 BD*(1)C5-C6 0.027940447 β 0.496118608 Hartree
56 BD*(1)C6-N7 0.127632562 β 0.240413918 Hartree
57 BD*(1)N7-O8 0.058356919 β 0.393307680 Hartree
58 BD*(1)N7-O9 0.056907647 β 0.399361013 Hartree
59 BD*(1)O8-O9 0.864653161 β -0.267624161 Hartree
60 BD*(1)N11-O12 0.056636812 β 0.391061163 Hartree
61 BD*(1)N11-O13 0.057254947 β 0.387657480 Hartree
62 BD*(1)O12-O13 0.876607399 β -0.275624618 Hartree
63 RY(1)C1 63 0.004781243 β 0.756835253 Hartree
64 RY(2)C1 64 0.004217000 β 1.161209437 Hartree
65 RY(3)C1 65 0.000822060 β 1.172992950 Hartree
66 RY(4)C1 66 0.000752196 β 0.600614955 Hartree
67 RY(5)C1 67 0.000654208 β 1.850423037 Hartree
68 RY(6)C1 68 0.000139892 β 2.325019102 Hartree
69 RY(7)C1 69 0.000082644 β 2.175149776 Hartree
70 RY(8)C1 70 0.000031162 β 4.063759258 Hartree
71 RY(9)C1 71 0.000014416 β 1.716194431 Hartree
72 RY(10)C1 72 0.000007225 β 2.285262416 Hartree
73 RY(1)C2 73 0.007400492 β 1.065343533 Hartree
74 RY(2)C2 74 0.005015171 β 1.122584952 Hartree
75 RY(3)C2 75 0.001547813 β 0.949924218 Hartree
76 RY(4)C2 76 0.000925704 β 1.165506300 Hartree
77 RY(5)C2 77 0.000826083 β 1.672956130 Hartree
78 RY(6)C2 78 0.000430275 β 2.395402441 Hartree
79 RY(7)C2 79 0.000239845 β 1.484044732 Hartree
80 RY(8)C2 80 0.000137112 β 2.750183507 Hartree
81 RY(9)C2 81 0.000041070 β 3.553206927 Hartree
82 RY(10)C2 82 0.000008798 β 2.296554905 Hartree
83 RY(1)C3 83 0.005275683 β 0.871705703 Hartree
84 RY(2)C3 84 0.002683893 β 0.999940033 Hartree
85 RY(3)C3 85 0.000827538 β 1.347304894 Hartree
86 RY(4)C3 86 0.000758098 β 0.687498871 Hartree
87 RY(5)C3 87 0.000612657 β 1.738347004 Hartree
88 RY(6)C3 88 0.000116213 β 2.229857953 Hartree
89 RY(7)C3 89 0.000054898 β 2.445392616 Hartree
90 RY(8)C3 90 0.000017087 β 3.499603369 Hartree
91 RY(9)C3 91 0.000005097 β 1.739445759 Hartree
92 RY(10)C3 92 0.000003547 β 2.210279459 Hartree
93 RY(1)C4 93 0.003834148 β 0.691903832 Hartree
94 RY(2)C4 94 0.002102269 β 0.865414707 Hartree
95 RY(3)C4 95 0.000782639 β 1.980705937 Hartree
96 RY(4)C4 96 0.000391788 β 0.712185027 Hartree
97 RY(5)C4 97 0.000238961 β 1.144626404 Hartree
98 RY(6)C4 98 0.000055929 β 2.162196995 Hartree
99 RY(7)C4 99 0.000051822 β 3.974965060 Hartree
100 RY(8)C4 100 0.000007570 β 1.629575513 Hartree
101 RY(9)C4 101 0.000006035 β 2.142537076 Hartree
102 RY(10)C4 102 0.000001494 β 2.469175730 Hartree
103 RY(1)C5 103 0.004573785 β 0.735613757 Hartree
104 RY(2)C5 104 0.002610986 β 0.602694999 Hartree
105 RY(3)C5 105 0.000649700 β 1.729539721 Hartree
106 RY(4)C5 106 0.000579785 β 0.817957335 Hartree
107 RY(5)C5 107 0.000240065 β 1.423947875 Hartree
108 RY(6)C5 108 0.000071068 β 2.388706501 Hartree
109 RY(7)C5 109 0.000020057 β 2.796639865 Hartree
110 RY(8)C5 110 0.000010633 β 3.157000410 Hartree
111 RY(9)C5 111 0.000006550 β 1.779713374 Hartree
112 RY(10)C5 112 0.000002536 β 2.374114967 Hartree
113 RY(1)C6 113 0.010256327 β 1.035029828 Hartree
114 RY(2)C6 114 0.004699142 β 1.207842602 Hartree
115 RY(3)C6 115 0.002118797 β 1.068892279 Hartree
116 RY(4)C6 116 0.001025698 β 0.954874082 Hartree
117 RY(5)C6 117 0.000730641 β 1.877241703 Hartree
118 RY(6)C6 118 0.000455850 β 2.284624227 Hartree
119 RY(7)C6 119 0.000293660 β 2.445219740 Hartree
120 RY(8)C6 120 0.000273305 β 1.526975165 Hartree
121 RY(9)C6 121 0.000056697 β 3.778229142 Hartree
122 RY(10)C6 122 0.000008882 β 2.291816825 Hartree
123 RY(1)N7 123 0.016018840 β 1.111137497 Hartree
124 RY(2)N7 124 0.009483807 β 1.453345764 Hartree
125 RY(3)N7 125 0.005584850 β 1.993835255 Hartree
126 RY(4)N7 126 0.003418504 β 2.432972468 Hartree
127 RY(5)N7 127 0.003247135 β 2.142832916 Hartree
128 RY(6)N7 128 0.001171707 β 1.426212988 Hartree
129 RY(7)N7 129 0.000574919 β 1.452772218 Hartree
130 RY(8)N7 130 0.000201112 β 3.149094786 Hartree
131 RY(9)N7 131 0.000022886 β 1.096480214 Hartree
132 RY(10)N7 132 0.000003311 β 2.435027873 Hartree
133 RY(1)O8 133 0.002392652 β 0.970811429 Hartree
134 RY(2)O8 134 0.002288710 β 1.070668214 Hartree
135 RY(3)O8 135 0.000667231 β 1.911893133 Hartree
136 RY(4)O8 136 0.000069034 β 1.924979648 Hartree
137 RY(5)O8 137 0.000042717 β 1.715840021 Hartree
138 RY(6)O8 138 0.000025256 β 1.810444347 Hartree
139 RY(7)O8 139 0.000010921 β 2.303986815 Hartree
140 RY(8)O8 140 0.000005396 β 1.959981561 Hartree
141 RY(9)O8 141 0.000001320 β 3.144261290 Hartree
142 RY(10)O8 142 0.000000277 β 2.012753182 Hartree
143 RY(1)O9 143 0.002455484 β 0.970601621 Hartree
144 RY(2)O9 144 0.002351951 β 1.058978681 Hartree
145 RY(3)O9 145 0.000677641 β 1.890724830 Hartree
146 RY(4)O9 146 0.000061179 β 2.212115386 Hartree
147 RY(5)O9 147 0.000033995 β 1.554595688 Hartree
148 RY(6)O9 148 0.000023126 β 1.809217841 Hartree
149 RY(7)O9 149 0.000008713 β 2.395048949 Hartree
150 RY(8)O9 150 0.000005507 β 1.759160767 Hartree
151 RY(9)O9 151 0.000000937 β 3.131693319 Hartree
152 RY(10)O9 152 0.000000407 β 2.018566789 Hartree
153 RY(1)H10 153 0.001285067 β 0.541188603 Hartree
154 RY(1)N11 154 0.016176346 β 1.103137647 Hartree
155 RY(2)N11 155 0.009328957 β 1.443722997 Hartree
156 RY(3)N11 156 0.005535810 β 1.983910354 Hartree
157 RY(4)N11 157 0.003397573 β 2.264889136 Hartree
158 RY(5)N11 158 0.003366474 β 2.300521847 Hartree
159 RY(6)N11 159 0.001169821 β 1.519883358 Hartree
160 RY(7)N11 160 0.000212777 β 2.606216826 Hartree
161 RY(8)N11 161 0.000104071 β 1.980149878 Hartree
162 RY(9)N11 162 0.000025114 β 0.982244580 Hartree
163 RY(10)N11 163 0.000007332 β 2.398656945 Hartree
164 RY(1)O12 164 0.002432422 β 0.964648376 Hartree
165 RY(2)O12 165 0.002317024 β 1.069312910 Hartree
166 RY(3)O12 166 0.000695947 β 1.919082220 Hartree
167 RY(4)O12 167 0.000074528 β 1.605733471 Hartree
168 RY(5)O12 168 0.000046736 β 2.032256121 Hartree
169 RY(6)O12 169 0.000026849 β 1.792129148 Hartree
170 RY(7)O12 170 0.000011114 β 2.257268618 Hartree
171 RY(8)O12 171 0.000005543 β 2.039139404 Hartree
172 RY(9)O12 172 0.000001437 β 3.090403609 Hartree
173 RY(10)O12 173 0.000000380 β 2.015658685 Hartree
174 RY(1)O13 174 0.002402859 β 0.963895783 Hartree
175 RY(2)O13 175 0.002280466 β 1.068241775 Hartree
176 RY(3)O13 176 0.000690766 β 1.891702788 Hartree
177 RY(4)O13 177 0.000077604 β 1.479044865 Hartree
178 RY(5)O13 178 0.000049567 β 2.086479194 Hartree
179 RY(6)O13 179 0.000027100 β 1.792504792 Hartree
180 RY(7)O13 180 0.000010492 β 2.306975940 Hartree
181 RY(8)O13 181 0.000006064 β 2.013265442 Hartree
182 RY(9)O13 182 0.000000742 β 3.131608255 Hartree
183 RY(10)O13 183 0.000000477 β 2.013162614 Hartree
184 RY(1)H14 184 0.001777563 β 0.588914012 Hartree

Quote

EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING