WebMO Job Summary

513830: m-toluic acid C8H8O2, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N M06/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C8H8O2
Symmetry C1
Basis 6-31G(d)
RM06 Energy -459.838209612 Hartree
Dipole Moment 1.9262 Debye
Server batch (526870)
CPU time 292.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.6439994 0.08819432676
b 0.9470007 0.03158854316
c 0.7002965 0.02335937684

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.28058 Ha
2 - 2 - -19.22006 Ha
3 - 2 - -10.39177 Ha
4 - 2 - -10.27546 Ha
5 - 2 - -10.27369 Ha
6 - 2 - -10.26937 Ha
7 - 2 - -10.26906 Ha
8 - 2 - -10.26766 Ha
9 - 2 - -10.26525 Ha
10 - 2 - -10.25801 Ha
11 - 2 - -1.12939 Ha
12 - 2 - -1.03611 Ha
13 - 2 - -0.88016 Ha
14 - 2 - -0.79743 Ha
15 - 2 - -0.77397 Ha
16 - 2 - -0.70414 Ha
17 - 2 - -0.67341 Ha
18 - 2 - -0.60926 Ha
19 - 2 - -0.59585 Ha
20 - 2 - -0.53155 Ha
21 - 2 - -0.50313 Ha
22 - 2 - -0.48666 Ha
23 - 2 - -0.47221 Ha
24 - 2 - -0.46496 Ha
25 - 2 - -0.44978 Ha
26 - 2 - -0.43281 Ha
27 - 2 - -0.42854 Ha
28 - 2 - -0.40932 Ha
29 - 2 - -0.39725 Ha
30 - 2 - -0.37150 Ha
31 - 2 - -0.36596 Ha
32 - 2 - -0.35459 Ha
33 - 2 - -0.33605 Ha
34 - 2 - -0.29137 Ha
35 - 2 - -0.26924 Ha
36 - 2 - -0.25950 Ha
37 - 0 - -0.03841 Ha
38 - 0 - 0.00265 Ha
39 - 0 - 0.06705 Ha
40 - 0 - 0.08638 Ha
41 - 0 - 0.10768 Ha
42 - 0 - 0.12978 Ha
43 - 0 - 0.14703 Ha
44 - 0 - 0.16223 Ha
45 - 0 - 0.16819 Ha
46 - 0 - 0.18622 Ha
47 - 0 - 0.19618 Ha
48 - 0 - 0.20513 Ha
49 - 0 - 0.23901 Ha
50 - 0 - 0.26539 Ha
51 - 0 - 0.29027 Ha
52 - 0 - 0.30464 Ha
53 - 0 - 0.31447 Ha
54 - 0 - 0.32710 Ha
55 - 0 - 0.38082 Ha
56 - 0 - 0.40381 Ha
57 - 0 - 0.46017 Ha
58 - 0 - 0.50083 Ha
59 - 0 - 0.52521 Ha
60 - 0 - 0.54054 Ha
61 - 0 - 0.54387 Ha
62 - 0 - 0.55351 Ha
63 - 0 - 0.55786 Ha
64 - 0 - 0.57009 Ha
65 - 0 - 0.58457 Ha
66 - 0 - 0.60949 Ha
67 - 0 - 0.61177 Ha
68 - 0 - 0.62343 Ha
69 - 0 - 0.63353 Ha
70 - 0 - 0.64231 Ha
71 - 0 - 0.66189 Ha
72 - 0 - 0.67756 Ha
73 - 0 - 0.71376 Ha
74 - 0 - 0.74330 Ha
75 - 0 - 0.75150 Ha
76 - 0 - 0.75349 Ha
77 - 0 - 0.76833 Ha
78 - 0 - 0.79220 Ha
79 - 0 - 0.80222 Ha
80 - 0 - 0.80243 Ha
81 - 0 - 0.81161 Ha
82 - 0 - 0.84018 Ha
83 - 0 - 0.85048 Ha
84 - 0 - 0.87951 Ha
85 - 0 - 0.89800 Ha
86 - 0 - 0.90802 Ha
87 - 0 - 0.91444 Ha
88 - 0 - 0.94439 Ha
89 - 0 - 0.97117 Ha
90 - 0 - 0.98863 Ha
91 - 0 - 1.00127 Ha
92 - 0 - 1.05499 Ha
93 - 0 - 1.05756 Ha
94 - 0 - 1.09909 Ha
95 - 0 - 1.13940 Ha
96 - 0 - 1.15360 Ha
97 - 0 - 1.17741 Ha
98 - 0 - 1.25009 Ha
99 - 0 - 1.25260 Ha
100 - 0 - 1.28138 Ha
101 - 0 - 1.30421 Ha
102 - 0 - 1.33398 Ha
103 - 0 - 1.36943 Ha
104 - 0 - 1.37285 Ha
105 - 0 - 1.40223 Ha
106 - 0 - 1.42957 Ha
107 - 0 - 1.45584 Ha
108 - 0 - 1.46729 Ha
109 - 0 - 1.48368 Ha
110 - 0 - 1.48571 Ha
111 - 0 - 1.56945 Ha
112 - 0 - 1.68049 Ha
113 - 0 - 1.70492 Ha
114 - 0 - 1.76896 Ha
115 - 0 - 1.78007 Ha
116 - 0 - 1.79347 Ha
117 - 0 - 1.81665 Ha
118 - 0 - 1.83736 Ha
119 - 0 - 1.85181 Ha
120 - 0 - 1.86479 Ha
121 - 0 - 1.87097 Ha
122 - 0 - 1.88843 Ha
123 - 0 - 1.90403 Ha
124 - 0 - 1.90584 Ha
125 - 0 - 1.94318 Ha
126 - 0 - 2.01026 Ha
127 - 0 - 2.03946 Ha
128 - 0 - 2.07303 Ha
129 - 0 - 2.08773 Ha
130 - 0 - 2.11599 Ha
131 - 0 - 2.13038 Ha
132 - 0 - 2.15643 Ha
133 - 0 - 2.19304 Ha
134 - 0 - 2.25932 Ha
135 - 0 - 2.27106 Ha
136 - 0 - 2.28397 Ha
137 - 0 - 2.29709 Ha
138 - 0 - 2.30709 Ha
139 - 0 - 2.36787 Ha
140 - 0 - 2.40730 Ha
141 - 0 - 2.48210 Ha
142 - 0 - 2.49401 Ha
143 - 0 - 2.60030 Ha
144 - 0 - 2.60563 Ha
145 - 0 - 2.62325 Ha
146 - 0 - 2.68882 Ha
147 - 0 - 2.69082 Ha
148 - 0 - 2.75020 Ha
149 - 0 - 2.76628 Ha
150 - 0 - 2.79182 Ha
151 - 0 - 2.87752 Ha
152 - 0 - 2.91458 Ha
153 - 0 - 2.99262 Ha
154 - 0 - 3.09595 Ha
155 - 0 - 3.17515 Ha
156 - 0 - 3.40949 Ha
157 - 0 - 3.89529 Ha
158 - 0 - 4.06165 Ha
159 - 0 - 4.07848 Ha
160 - 0 - 4.08751 Ha
161 - 0 - 4.19163 Ha
162 - 0 - 4.22800 Ha
163 - 0 - 4.31301 Ha
164 - 0 - 4.40386 Ha
165 - 0 - 4.47448 Ha
166 - 0 - 4.70190 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.71375  
2 C -0.03106  
3 C -0.21056  
4 C -0.23658  
5 C -0.20295  
6 C -0.17798  
7 C -0.18699  
8 H 0.25883  
9 C 0.85500  
10 O -0.73781  
11 H 0.51436  
12 O -0.62596  
13 H 0.25847  
14 H 0.24505  
15 H 0.23896  
16 H 0.24845  
17 H 0.25395  
18 H 0.25057  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999995614 - -10.257977228 Hartree
2 C1 Val(2s) 1.100480913 - -0.194858382 Hartree
3 C1 Ryd(3s) 0.000251306 - 1.338167799 Hartree
4 C1 Ryd(4s) 0.000013838 - 4.170465160 Hartree
5 C1 Val(2p) 1.166642750 - -0.081900721 Hartree
6 C1 Ryd(3p) 0.001699913 - 0.576013437 Hartree
7 C1 Val(2p) 1.185828954 - -0.087259682 Hartree
8 C1 Ryd(3p) 0.002159745 - 0.618982689 Hartree
9 C1 Val(2p) 1.253366933 - -0.105306380 Hartree
10 C1 Ryd(3p) 0.000342097 - 0.632620786 Hartree
11 C1 Ryd(3d) 0.000659393 - 2.166558801 Hartree
12 C1 Ryd(3d) 0.000967212 - 2.105572390 Hartree
13 C1 Ryd(3d) 0.000207736 - 1.772203245 Hartree
14 C1 Ryd(3d) 0.000505558 - 2.082632638 Hartree
15 C1 Ryd(3d) 0.000626884 - 2.068896414 Hartree
16 C2 Cor(1s) 1.999997435 - -10.275406398 Hartree
17 C2 Val(2s) 0.881296186 - -0.059627928 Hartree
18 C2 Ryd(3s) 0.000308916 - 1.027355386 Hartree
19 C2 Ryd(4s) 0.000071895 - 4.241686947 Hartree
20 C2 Val(2p) 1.077085845 - -0.011178397 Hartree
21 C2 Ryd(3p) 0.004006729 - 1.039319393 Hartree
22 C2 Val(2p) 1.077745880 - -0.012877029 Hartree
23 C2 Ryd(3p) 0.004029625 - 1.033022181 Hartree
24 C2 Val(2p) 0.982036600 - -0.099826974 Hartree
25 C2 Ryd(3p) 0.001509783 - 0.678521986 Hartree
26 C2 Ryd(3d) 0.000618846 - 2.407753097 Hartree
27 C2 Ryd(3d) 0.000600390 - 1.910516115 Hartree
28 C2 Ryd(3d) 0.000484724 - 1.911297026 Hartree
29 C2 Ryd(3d) 0.000784835 - 2.466863746 Hartree
30 C2 Ryd(3d) 0.000479058 - 2.280955897 Hartree
31 C3 Cor(1s) 1.999997182 - -10.269282929 Hartree
32 C3 Val(2s) 0.956968059 - -0.092497332 Hartree
33 C3 Ryd(3s) 0.000573490 - 1.212669543 Hartree
34 C3 Ryd(4s) 0.000049786 - 4.031735067 Hartree
35 C3 Val(2p) 1.186466623 - -0.055745767 Hartree
36 C3 Ryd(3p) 0.004860824 - 1.094105130 Hartree
37 C3 Val(2p) 1.076576542 - -0.007897724 Hartree
38 C3 Ryd(3p) 0.003366806 - 0.743958961 Hartree
39 C3 Val(2p) 0.978473659 - -0.110004002 Hartree
40 C3 Ryd(3p) 0.000409938 - 0.621079432 Hartree
41 C3 Ryd(3d) 0.000656402 - 2.376579537 Hartree
42 C3 Ryd(3d) 0.000354079 - 1.788204017 Hartree
43 C3 Ryd(3d) 0.000470811 - 1.922562221 Hartree
44 C3 Ryd(3d) 0.000707228 - 2.334600265 Hartree
45 C3 Ryd(3d) 0.000631877 - 2.231977362 Hartree
46 C4 Cor(1s) 1.999997106 - -10.267765208 Hartree
47 C4 Val(2s) 0.961179402 - -0.096674780 Hartree
48 C4 Ryd(3s) 0.000691045 - 1.242270937 Hartree
49 C4 Ryd(4s) 0.000043563 - 3.991303498 Hartree
50 C4 Val(2p) 1.067751154 - -0.004580184 Hartree
51 C4 Ryd(3p) 0.004379067 - 0.708830079 Hartree
52 C4 Val(2p) 1.196019695 - -0.055926610 Hartree
53 C4 Ryd(3p) 0.005342328 - 1.093221184 Hartree
54 C4 Val(2p) 0.997852754 - -0.109261684 Hartree
55 C4 Ryd(3p) 0.000526590 - 0.614374932 Hartree
56 C4 Ryd(3d) 0.000614802 - 2.365293839 Hartree
57 C4 Ryd(3d) 0.000496452 - 1.932378342 Hartree
58 C4 Ryd(3d) 0.000355073 - 1.780131286 Hartree
59 C4 Ryd(3d) 0.000702954 - 2.334671565 Hartree
60 C4 Ryd(3d) 0.000623703 - 2.237580865 Hartree
61 C5 Cor(1s) 1.999997100 - -10.268991786 Hartree
62 C5 Val(2s) 0.957046283 - -0.088853800 Hartree
63 C5 Ryd(3s) 0.000553479 - 1.324562072 Hartree
64 C5 Ryd(4s) 0.000042281 - 3.934999985 Hartree
65 C5 Val(2p) 1.149335555 - -0.036489458 Hartree
66 C5 Ryd(3p) 0.004459743 - 1.008648121 Hartree
67 C5 Val(2p) 1.118756948 - -0.024606631 Hartree
68 C5 Ryd(3p) 0.004189884 - 0.878239104 Hartree
69 C5 Val(2p) 0.965171018 - -0.107582316 Hartree
70 C5 Ryd(3p) 0.000635800 - 0.619317403 Hartree
71 C5 Ryd(3d) 0.000668479 - 2.347515112 Hartree
72 C5 Ryd(3d) 0.000438150 - 1.842025844 Hartree
73 C5 Ryd(3d) 0.000401884 - 1.873777782 Hartree
74 C5 Ryd(3d) 0.000619460 - 2.393825139 Hartree
75 C5 Ryd(3d) 0.000634201 - 2.247597176 Hartree
76 C6 Cor(1s) 1.999997385 - -10.273636460 Hartree
77 C6 Val(2s) 0.906516268 - -0.067951235 Hartree
78 C6 Ryd(3s) 0.000863987 - 1.062534581 Hartree
79 C6 Ryd(4s) 0.000080187 - 4.202122387 Hartree
80 C6 Val(2p) 1.093611747 - -0.039585307 Hartree
81 C6 Ryd(3p) 0.005314610 - 1.266390820 Hartree
82 C6 Val(2p) 1.106010469 - -0.018767583 Hartree
83 C6 Ryd(3p) 0.005130503 - 1.129930774 Hartree
84 C6 Val(2p) 1.057014718 - -0.113158734 Hartree
85 C6 Ryd(3p) 0.000610842 - 0.691103524 Hartree
86 C6 Ryd(3d) 0.000699666 - 2.510975490 Hartree
87 C6 Ryd(3d) 0.000265823 - 1.888608879 Hartree
88 C6 Ryd(3d) 0.000584587 - 1.928075810 Hartree
89 C6 Ryd(3d) 0.000820150 - 2.476173850 Hartree
90 C6 Ryd(3d) 0.000461045 - 2.309448238 Hartree
91 C7 Cor(1s) 1.999997123 - -10.265241289 Hartree
92 C7 Val(2s) 0.948770344 - -0.076525341 Hartree
93 C7 Ryd(3s) 0.000607321 - 1.333114778 Hartree
94 C7 Ryd(4s) 0.000050905 - 3.955069060 Hartree
95 C7 Val(2p) 1.063415786 - 0.001193852 Hartree
96 C7 Ryd(3p) 0.003469112 - 0.816813830 Hartree
97 C7 Val(2p) 1.203620812 - -0.056572495 Hartree
98 C7 Ryd(3p) 0.005149564 - 1.130420795 Hartree
99 C7 Val(2p) 0.958635332 - -0.105157540 Hartree
100 C7 Ryd(3p) 0.000539355 - 0.622774261 Hartree
101 C7 Ryd(3d) 0.000670503 - 2.391580119 Hartree
102 C7 Ryd(3d) 0.000483647 - 1.932847608 Hartree
103 C7 Ryd(3d) 0.000327339 - 1.794696165 Hartree
104 C7 Ryd(3d) 0.000635146 - 2.375905238 Hartree
105 C7 Ryd(3d) 0.000618445 - 2.266981668 Hartree
106 H8 Val(1s) 0.739725233 - 0.092312718 Hartree
107 H8 Ryd(2s) 0.001446803 - 0.605991632 Hartree
108 C9 Cor(1s) 1.999996417 - -10.391738103 Hartree
109 C9 Val(2s) 0.762532979 - -0.079180050 Hartree
110 C9 Ryd(3s) 0.003720646 - 1.579034495 Hartree
111 C9 Ryd(4s) 0.000428108 - 2.964194875 Hartree
112 C9 Val(2p) 0.866537693 - -0.010241010 Hartree
113 C9 Ryd(3p) 0.005991166 - 0.738605294 Hartree
114 C9 Val(2p) 0.716592491 - 0.060752236 Hartree
115 C9 Ryd(3p) 0.021164629 - 0.817814246 Hartree
116 C9 Val(2p) 0.755813710 - -0.117853502 Hartree
117 C9 Ryd(3p) 0.000615089 - 0.581230042 Hartree
118 C9 Ryd(3d) 0.004400434 - 2.560546178 Hartree
119 C9 Ryd(3d) 0.001246807 - 1.910263105 Hartree
120 C9 Ryd(3d) 0.003299437 - 2.120217876 Hartree
121 C9 Ryd(3d) 0.002252634 - 2.526177803 Hartree
122 C9 Ryd(3d) 0.000409935 - 2.334448866 Hartree
123 O10 Cor(1s) 1.999997174 - -19.280501752 Hartree
124 O10 Val(2s) 1.692809067 - -0.788871553 Hartree
125 O10 Ryd(3s) 0.000833667 - 1.945802553 Hartree
126 O10 Ryd(4s) 0.000115225 - 3.769348964 Hartree
127 O10 Val(2p) 1.469324555 - -0.324435433 Hartree
128 O10 Ryd(3p) 0.001103582 - 1.269844569 Hartree
129 O10 Val(2p) 1.736586265 - -0.356108261 Hartree
130 O10 Ryd(3p) 0.001155183 - 1.174750241 Hartree
131 O10 Val(2p) 1.825192014 - -0.346391133 Hartree
132 O10 Ryd(3p) 0.000728494 - 0.966768150 Hartree
133 O10 Ryd(3d) 0.003145316 - 2.518572904 Hartree
134 O10 Ryd(3d) 0.000061061 - 1.810429115 Hartree
135 O10 Ryd(3d) 0.003029644 - 1.855945168 Hartree
136 O10 Ryd(3d) 0.002024623 - 2.068295222 Hartree
137 O10 Ryd(3d) 0.001708893 - 2.165277221 Hartree
138 H11 Val(1s) 0.482588414 - 0.136139982 Hartree
139 H11 Ryd(2s) 0.003048086 - 0.629442095 Hartree
140 O12 Cor(1s) 1.999997219 - -19.219910767 Hartree
141 O12 Val(2s) 1.707634371 - -0.690365482 Hartree
142 O12 Ryd(3s) 0.000372573 - 2.073359434 Hartree
143 O12 Ryd(4s) 0.000085360 - 3.604904416 Hartree
144 O12 Val(2p) 1.824745766 - -0.269786317 Hartree
145 O12 Ryd(3p) 0.001759802 - 1.221537095 Hartree
146 O12 Val(2p) 1.603207538 - -0.285624328 Hartree
147 O12 Ryd(3p) 0.000461611 - 1.360727384 Hartree
148 O12 Val(2p) 1.472534741 - -0.254983748 Hartree
149 O12 Ryd(3p) 0.000562959 - 1.043432373 Hartree
150 O12 Ryd(3d) 0.004539526 - 2.225889540 Hartree
151 O12 Ryd(3d) 0.000313520 - 1.854205960 Hartree
152 O12 Ryd(3d) 0.004636009 - 2.017246717 Hartree
153 O12 Ryd(3d) 0.003959628 - 2.391764472 Hartree
154 O12 Ryd(3d) 0.001145226 - 2.091830986 Hartree
155 H13 Val(1s) 0.740651133 - 0.091351026 Hartree
156 H13 Ryd(2s) 0.000880060 - 0.585141187 Hartree
157 H14 Val(1s) 0.754183580 - 0.083115366 Hartree
158 H14 Ryd(2s) 0.000768662 - 0.552949819 Hartree
159 H15 Val(1s) 0.760098977 - 0.075067604 Hartree
160 H15 Ryd(2s) 0.000938673 - 0.561270324 Hartree
161 H16 Val(1s) 0.750898645 - 0.080838691 Hartree
162 H16 Ryd(2s) 0.000654222 - 0.647406823 Hartree
163 H17 Val(1s) 0.745246870 - 0.079222616 Hartree
164 H17 Ryd(2s) 0.000803712 - 0.637627339 Hartree
165 H18 Val(1s) 0.748655135 - 0.077874269 Hartree
166 H18 Ryd(2s) 0.000771432 - 0.639602126 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999995614 - -10.257977228 Hartree
2 CR(1)C2 s(100.00%) 1.999997435 - -10.275406398 Hartree
3 CR(1)C3 s(100.00%) 1.999997182 - -10.269282929 Hartree
4 CR(1)C4 s(100.00%) 1.999997106 - -10.267765208 Hartree
5 CR(1)C5 s(100.00%) 1.999997100 - -10.268991786 Hartree
6 CR(1)C6 s(100.00%) 1.999997385 - -10.273636460 Hartree
7 CR(1)C7 s(100.00%) 1.999997123 - -10.265241289 Hartree
8 CR(1)C9 s(100.00%) 1.999996417 - -10.391738103 Hartree
9 CR(1)O10 s(100.00%) 1.999997174 - -19.280501752 Hartree
10 CR(1)O12 s(100.00%) 1.999997219 - -19.219910767 Hartree
11 LP(1)O10 s(44.81%)p1.23(55.10%)d0.00(0.09%) 1.976991101 - -0.559081260 Hartree
12 LP(2)O10 s(0.00%)p1.00(99.84%)d0.00(0.16%) 1.828322990 - -0.348675753 Hartree
13 LP(1)O12 s(58.87%)p0.70(41.08%)d0.00(0.05%) 1.977508526 - -0.572269758 Hartree
14 LP(2)O12 s(0.00%)p1.00(99.74%)d0.00(0.26%) 1.845678420 - -0.271620774 Hartree
15 BD(1)C1(C2) 1s(29.39%)p2.40(70.56%)d0.00(0.05%) 0.981619199 - -0.048700939 Hartree
16 BD(1)C2(C1) 2s(31.79%)p2.14(68.17%)d0.00(0.04%) 1.017315974 - -0.060605671 Hartree
17 BD(1)C1(H16) 1s(23.88%)p3.18(76.06%)d0.00(0.05%) 1.243978020 - -0.134645769 Hartree
18 BD(1)H16(C1) 16s(100.00%) 0.750898533 - 0.081044990 Hartree
19 BD(1)C1(H17) 1s(23.27%)p3.29(76.67%)d0.00(0.05%) 1.242759329 - -0.135921057 Hartree
20 BD(1)H17(C1) 17s(100.00%) 0.745245712 - 0.079896442 Hartree
21 BD(1)C1(H18) 1s(23.45%)p3.26(76.49%)d0.00(0.05%) 1.241752454 - -0.135583238 Hartree
22 BD(1)H18(C1) 18s(100.00%) 0.748654463 - 0.078385222 Hartree
23 BD(1)C2(C3) 2s(33.77%)p1.96(66.18%)d0.00(0.05%) 1.011691961 - -0.012211540 Hartree
24 BD(1)C3(C2) 3s(35.72%)p1.80(64.23%)d0.00(0.05%) 0.987780560 - 0.000710363 Hartree
25 BD(1)C2(C7) 2s(34.37%)p1.91(65.58%)d0.00(0.05%) 1.009063429 - -0.003274216 Hartree
26 BD(1)C7(C2) 7s(36.23%)p1.76(63.72%)d0.00(0.05%) 0.987772676 - 0.009570046 Hartree
27 BD(2)C2(C7) 2s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.982288747 - -0.100102227 Hartree
28 BD(2)C7(C2) 7s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.958849944 - -0.103861034 Hartree
29 BD(1)C3(C4) 3s(35.91%)p1.78(64.05%)d0.00(0.05%) 1.000479565 - -0.004750293 Hartree
30 BD(1)C4(C3) 4s(35.54%)p1.81(64.41%)d0.00(0.05%) 0.994104391 - -0.001660411 Hartree
31 BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.978719535 - -0.109578503 Hartree
32 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.998225115 - -0.109505798 Hartree
33 BD(1)C3(H15) 3s(28.32%)p2.53(71.63%)d0.00(0.05%) 1.235678086 - -0.136693935 Hartree
34 BD(1)H15(C3) 15s(100.00%) 0.760095665 - 0.076079818 Hartree
35 BD(1)C4(C5) 4s(35.49%)p1.82(64.46%)d0.00(0.05%) 0.994204743 - -0.001995706 Hartree
36 BD(1)C5(C4) 5s(35.74%)p1.80(64.21%)d0.00(0.05%) 1.000265480 - -0.002540203 Hartree
37 BD(1)C4(H14) 4s(28.93%)p2.46(71.02%)d0.00(0.05%) 1.241275250 - -0.136440011 Hartree
38 BD(1)H14(C4) 14s(100.00%) 0.754181131 - 0.083995339 Hartree
39 BD(1)C5(C6) 5s(34.90%)p1.86(65.05%)d0.00(0.05%) 0.974562970 - 0.006803543 Hartree
40 BD(1)C6(C5) 6s(35.41%)p1.82(64.55%)d0.00(0.04%) 1.022873646 - -0.018789226 Hartree
41 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.965358386 - -0.106546446 Hartree
42 BD(2)C6(C5) 6s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.056950493 - -0.112791297 Hartree
43 BD(1)C5(H13) 5s(29.31%)p2.41(70.65%)d0.00(0.05%) 1.254062153 - -0.138881069 Hartree
44 BD(1)H13(C5) 13s(100.00%) 0.740647375 - 0.092457987 Hartree
45 BD(1)C6(C7) 6s(34.67%)p1.88(65.30%)d0.00(0.04%) 1.017305393 - -0.013471724 Hartree
46 BD(1)C7(C6) 7s(34.91%)p1.86(65.04%)d0.00(0.05%) 0.975125815 - 0.008489115 Hartree
47 BD(1)C6(C9) 6s(29.88%)p2.34(70.06%)d0.00(0.06%) 1.067890555 - -0.085741390 Hartree
48 BD(1)C9(C6) 9s(39.11%)p1.56(60.83%)d0.00(0.06%) 0.974724856 - -0.058201070 Hartree
49 BD(1)C7(H8) 7s(28.82%)p2.47(71.13%)d0.00(0.05%) 1.256035448 - -0.135680508 Hartree
50 BD(1)H8(C7) 8s(100.00%) 0.739715903 - 0.094047457 Hartree
51 BD(1)C9(O10) 9s(26.66%)p2.74(73.12%)d0.01(0.22%) 0.682970139 - -0.018353094 Hartree
52 BD(1)O10(C9) 10s(34.34%)p1.91(65.52%)d0.00(0.14%) 1.412362220 - -0.462766338 Hartree
53 BD(1)C9(O12) 9s(34.15%)p1.92(65.72%)d0.00(0.13%) 0.692754477 - 0.082649498 Hartree
54 BD(1)O12(C9) 12s(41.10%)p1.43(58.60%)d0.01(0.30%) 1.322587908 - -0.400057305 Hartree
55 BD(2)C9(O12) 9s(0.00%)p1.00(99.66%)d0.00(0.34%) 0.755994440 - -0.112214584 Hartree
56 BD(2)O12(C9) 12s(0.00%)p1.00(99.66%)d0.00(0.34%) 1.477467700 - -0.255940507 Hartree
57 BD(1)O10(H11) 10s(20.81%)p3.80(79.00%)d0.01(0.19%) 1.517829970 - -0.447082502 Hartree
58 BD(1)H11(O10) 11s(100.00%) 0.482527460 - 0.143576737 Hartree
59 RY(1)C1 s(0.03%)p99.99(94.69%)d99.99(5.28%) 0.002715595 - 0.749731731 Hartree
60 RY(2)C1 s(0.02%)p99.99(51.53%)d99.99(48.45%) 0.000619328 - 1.302952808 Hartree
61 RY(3)C1 s(24.28%)p3.06(74.21%)d0.06(1.51%) 0.000245233 - 0.727094904 Hartree
62 RY(4)C1 s(14.89%)p2.34(34.91%)d3.37(50.19%) 0.000023286 - 1.790657480 Hartree
63 RY(5)C1 s(41.63%)p0.45(18.60%)d0.96(39.77%) 0.000016471 - 2.118011484 Hartree
64 RY(6)C1 s(67.43%)p0.18(12.25%)d0.30(20.32%) 0.000010660 - 2.255010589 Hartree
65 RY(7)C1 s(7.14%)p0.84(5.98%)d12.17(86.88%) 0.000005402 - 1.990503983 Hartree
66 RY(8)C1 s(23.46%)p0.07(1.68%)d3.19(74.86%) 0.000003529 - 2.466730781 Hartree
67 RY(9)C1 s(11.91%)p0.49(5.79%)d6.91(82.30%) 0.000004223 - 1.957038881 Hartree
68 RY(10)C1 s(9.22%)p0.06(0.56%)d9.79(90.22%) 0.000000507 - 2.159906557 Hartree
69 RY(1)C2 s(2.68%)p33.84(90.84%)d2.41(6.47%) 0.004506285 - 1.296776037 Hartree
70 RY(2)C2 s(0.29%)p99.99(95.85%)d13.32(3.86%) 0.003304308 - 0.974960312 Hartree
71 RY(3)C2 s(0.28%)p99.99(85.81%)d48.94(13.91%) 0.001674704 - 0.849800866 Hartree
72 RY(4)C2 s(0.02%)p52.46(1.08%)d99.99(98.90%) 0.000553731 - 1.914126751 Hartree
73 RY(5)C2 s(13.11%)p0.32(4.15%)d6.31(82.74%) 0.000259043 - 2.206940185 Hartree
74 RY(6)C2 s(69.98%)p0.01(0.62%)d0.42(29.40%) 0.000186780 - 1.493862637 Hartree
75 RY(7)C2 s(0.13%)p99.99(12.73%)d99.99(87.14%) 0.000123075 - 1.739478453 Hartree
76 RY(8)C2 s(88.22%)p0.02(1.68%)d0.11(10.10%) 0.000076665 - 3.810693453 Hartree
77 RY(9)C2 s(19.29%)p0.27(5.19%)d3.91(75.52%) 0.000011370 - 2.336911374 Hartree
78 RY(10)C2 s(6.05%)p0.36(2.16%)d15.16(91.79%) 0.000003240 - 2.366425028 Hartree
79 RY(1)C3 s(0.06%)p99.99(93.58%)d99.99(6.36%) 0.004578836 - 1.224951134 Hartree
80 RY(2)C3 s(0.27%)p99.99(96.76%)d10.89(2.97%) 0.002052308 - 0.772194008 Hartree
81 RY(3)C3 s(0.03%)p50.36(1.27%)d99.99(98.71%) 0.000583002 - 1.917602580 Hartree
82 RY(4)C3 s(0.27%)p99.99(89.44%)d37.46(10.28%) 0.000397573 - 0.711599957 Hartree
83 RY(5)C3 s(88.70%)p0.01(1.26%)d0.11(10.03%) 0.000189314 - 1.140787954 Hartree
84 RY(6)C3 s(14.00%)p0.14(2.00%)d6.00(84.00%) 0.000071076 - 2.289653211 Hartree
85 RY(7)C3 s(93.52%)p0.00(0.43%)d0.06(6.05%) 0.000026845 - 4.044570098 Hartree
86 RY(8)C3 s(1.96%)p3.10(6.09%)d46.80(91.94%) 0.000005420 - 2.204316852 Hartree
87 RY(9)C3 s(0.12%)p64.96(7.66%)d99.99(92.22%) 0.000002637 - 1.786294654 Hartree
88 RY(10)C3 s(1.11%)p1.48(1.65%)d87.30(97.24%) 0.000001367 - 2.249668631 Hartree
89 RY(1)C4 s(0.06%)p99.99(93.86%)d96.42(6.08%) 0.004760057 - 1.221022352 Hartree
90 RY(2)C4 s(0.02%)p99.99(98.90%)d45.47(1.07%) 0.002608525 - 0.705947061 Hartree
91 RY(3)C4 s(0.01%)p99.99(1.91%)d99.99(98.08%) 0.000592596 - 1.913414467 Hartree
92 RY(4)C4 s(0.05%)p99.99(88.53%)d99.99(11.42%) 0.000412120 - 0.722249501 Hartree
93 RY(5)C4 s(99.73%)p0.00(0.12%)d0.00(0.15%) 0.000249231 - 1.080264607 Hartree
94 RY(6)C4 s(0.15%)p7.30(1.11%)d99.99(98.74%) 0.000101084 - 2.347783394 Hartree
95 RY(7)C4 s(94.81%)p0.00(0.15%)d0.05(5.04%) 0.000039755 - 4.087494082 Hartree
96 RY(8)C4 s(5.07%)p0.91(4.60%)d17.83(90.33%) 0.000002489 - 2.354999769 Hartree
97 RY(9)C4 s(0.08%)p99.99(9.50%)d99.99(90.42%) 0.000001384 - 1.701403625 Hartree
98 RY(10)C4 s(0.07%)p21.05(1.46%)d99.99(98.47%) 0.000001842 - 2.148636337 Hartree
99 RY(1)C5 s(0.02%)p99.99(95.42%)d99.99(4.56%) 0.004628667 - 1.231062035 Hartree
100 RY(2)C5 s(0.05%)p99.99(97.73%)d46.80(2.22%) 0.002465743 - 0.771161482 Hartree
101 RY(3)C5 s(0.00%)p1.00(58.94%)d0.70(41.06%) 0.000774356 - 1.139831156 Hartree
102 RY(4)C5 s(0.00%)p1.00(35.35%)d1.83(64.65%) 0.000505724 - 1.450356618 Hartree
103 RY(5)C5 s(87.79%)p0.00(0.38%)d0.13(11.83%) 0.000161292 - 1.254259740 Hartree
104 RY(6)C5 s(11.57%)p0.14(1.60%)d7.50(86.83%) 0.000088606 - 2.211708674 Hartree
105 RY(7)C5 s(30.30%)p0.12(3.59%)d2.18(66.12%) 0.000039616 - 2.702147105 Hartree
106 RY(8)C5 s(66.74%)p0.02(1.30%)d0.48(31.96%) 0.000028660 - 3.610251699 Hartree
107 RY(9)C5 s(0.00%)p1.00(5.75%)d16.39(94.25%) 0.000008079 - 1.743935238 Hartree
108 RY(10)C5 s(3.58%)p0.02(0.08%)d26.87(96.33%) 0.000003439 - 2.339425960 Hartree
109 RY(1)C6 s(0.02%)p99.99(96.26%)d99.99(3.72%) 0.005568267 - 1.242182572 Hartree
110 RY(2)C6 s(1.66%)p56.77(94.33%)d2.41(4.01%) 0.004887930 - 1.319150318 Hartree
111 RY(3)C6 s(1.39%)p12.39(17.27%)d58.36(81.34%) 0.000746815 - 1.704573793 Hartree
112 RY(4)C6 s(85.26%)p0.01(0.64%)d0.17(14.10%) 0.000715469 - 1.277160667 Hartree
113 RY(5)C6 s(0.04%)p99.99(80.26%)d99.99(19.70%) 0.000593500 - 0.934646074 Hartree
114 RY(6)C6 s(0.00%)p1.00(2.38%)d41.06(97.62%) 0.000185994 - 1.858809978 Hartree
115 RY(7)C6 s(7.99%)p0.16(1.24%)d11.36(90.77%) 0.000155150 - 2.419951631 Hartree
116 RY(8)C6 s(90.72%)p0.01(0.47%)d0.10(8.81%) 0.000077490 - 4.046696059 Hartree
117 RY(9)C6 s(7.38%)p0.95(7.05%)d11.60(85.58%) 0.000031637 - 2.286185725 Hartree
118 RY(10)C6 s(5.58%)p0.04(0.21%)d16.88(94.21%) 0.000002262 - 2.367338314 Hartree
119 RY(1)C7 s(0.05%)p99.99(95.92%)d73.59(4.03%) 0.005055097 - 1.228473501 Hartree
120 RY(2)C7 s(0.09%)p99.99(97.11%)d30.89(2.80%) 0.002663406 - 0.831468053 Hartree
121 RY(3)C7 s(0.01%)p1.00(51.51%)d0.94(48.48%) 0.000654904 - 1.250010453 Hartree
122 RY(4)C7 s(0.19%)p99.99(43.31%)d99.99(56.50%) 0.000465775 - 1.344694400 Hartree
123 RY(5)C7 s(97.65%)p0.00(0.28%)d0.02(2.07%) 0.000214641 - 1.079472773 Hartree
124 RY(6)C7 s(0.57%)p2.79(1.58%)d99.99(97.86%) 0.000082591 - 2.369267270 Hartree
125 RY(7)C7 s(65.96%)p0.03(1.89%)d0.49(32.15%) 0.000038469 - 3.472590650 Hartree
126 RY(8)C7 s(27.81%)p0.12(3.42%)d2.47(68.78%) 0.000021139 - 2.870130286 Hartree
127 RY(9)C7 s(0.01%)p99.99(5.13%)d99.99(94.86%) 0.000012279 - 1.755691955 Hartree
128 RY(10)C7 s(7.70%)p0.00(0.03%)d11.98(92.27%) 0.000001426 - 2.402825035 Hartree
129 RY(1)H8 s(100.00%) 0.001456133 - 0.604256894 Hartree
130 RY(1)C9 s(4.43%)p21.50(95.33%)d0.05(0.23%) 0.020326955 - 0.818508044 Hartree
131 RY(2)C9 s(5.18%)p9.76(50.49%)d8.56(44.33%) 0.008788354 - 1.517653861 Hartree
132 RY(3)C9 s(0.00%)p1.00(0.35%)d99.99(99.65%) 0.003841092 - 2.096498824 Hartree
133 RY(4)C9 s(29.11%)p0.69(20.02%)d1.75(50.87%) 0.002707963 - 1.961474767 Hartree
134 RY(5)C9 s(0.00%)p1.00(14.44%)d5.92(85.56%) 0.001097613 - 1.729035374 Hartree
135 RY(6)C9 s(1.05%)p8.14(8.57%)d85.84(90.38%) 0.001056328 - 2.317657034 Hartree
136 RY(7)C9 s(61.05%)p0.42(25.84%)d0.21(13.12%) 0.000464970 - 2.014217315 Hartree
137 RY(8)C9 s(94.32%)p0.00(0.05%)d0.06(5.63%) 0.000227712 - 2.573516046 Hartree
138 RY(9)C9 s(0.00%)p1.00(85.54%)d0.17(14.46%) 0.000042629 - 0.780834997 Hartree
139 RY(10)C9 s(4.94%)p0.01(0.03%)d19.24(95.03%) 0.000008231 - 2.282733440 Hartree
140 RY(1)O10 s(46.75%)p1.05(48.96%)d0.09(4.28%) 0.000999453 - 1.568400829 Hartree
141 RY(2)O10 s(0.00%)p1.00(92.87%)d0.08(7.13%) 0.000656601 - 0.992949768 Hartree
142 RY(3)O10 s(39.33%)p1.17(46.14%)d0.37(14.53%) 0.000515273 - 1.754867744 Hartree
143 RY(4)O10 s(24.01%)p1.85(44.46%)d1.31(31.52%) 0.000046061 - 1.600158484 Hartree
144 RY(5)O10 s(11.59%)p3.32(38.43%)d4.31(49.98%) 0.000043851 - 1.817301682 Hartree
145 RY(6)O10 s(0.00%)p1.00(0.12%)d99.99(99.88%) 0.000033003 - 1.741098773 Hartree
146 RY(7)O10 s(16.64%)p0.71(11.81%)d4.30(71.56%) 0.000011176 - 2.599943202 Hartree
147 RY(8)O10 s(26.69%)p0.34(9.17%)d2.40(64.15%) 0.000004245 - 2.577455402 Hartree
148 RY(9)O10 s(0.00%)p1.00(7.18%)d12.93(92.82%) 0.000000628 - 1.901404478 Hartree
149 RY(10)O10 s(35.03%)p0.04(1.41%)d1.81(63.56%) 0.000001018 - 2.993253219 Hartree
150 RY(1)H11 s(100.00%) 0.003109039 - 0.622005340 Hartree
151 RY(1)O12 s(3.58%)p26.86(96.13%)d0.08(0.29%) 0.001828923 - 1.271676134 Hartree
152 RY(2)O12 s(0.00%)p1.00(98.52%)d0.02(1.48%) 0.000544388 - 1.035735867 Hartree
153 RY(3)O12 s(90.80%)p0.04(3.67%)d0.06(5.53%) 0.000130597 - 2.324007863 Hartree
154 RY(4)O12 s(16.83%)p4.26(71.63%)d0.69(11.54%) 0.000087157 - 2.317279310 Hartree
155 RY(5)O12 s(27.99%)p0.46(12.75%)d2.12(59.26%) 0.000055725 - 2.078560535 Hartree
156 RY(6)O12 s(52.23%)p0.21(10.75%)d0.71(37.03%) 0.000034759 - 2.022977450 Hartree
157 RY(7)O12 s(0.00%)p1.00(0.27%)d99.99(99.73%) 0.000032513 - 1.849373023 Hartree
158 RY(8)O12 s(0.00%)p1.00(1.54%)d63.75(98.46%) 0.000000166 - 2.030738629 Hartree
159 RY(9)O12 s(2.03%)p0.83(1.68%)d47.42(96.29%) 0.000000565 - 2.379760368 Hartree
160 RY(10)O12 s(6.56%)p0.60(3.97%)d13.63(89.47%) 0.000001283 - 2.573917667 Hartree
161 RY(1)H13 s(100.00%) 0.000883818 - 0.584034226 Hartree
162 RY(1)H14 s(100.00%) 0.000771111 - 0.552069846 Hartree
163 RY(1)H15 s(100.00%) 0.000941985 - 0.560258110 Hartree
164 RY(1)H16 s(100.00%) 0.000654334 - 0.647200524 Hartree
165 RY(1)H17 s(100.00%) 0.000804870 - 0.636953513 Hartree
166 RY(1)H18 s(100.00%) 0.000772104 - 0.639091173 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 169 1.999995614 - -10.257977228 Hartree
2 CR(1)C2 170 1.999997435 - -10.275406398 Hartree
3 CR(1)C3 171 1.999997182 - -10.269282929 Hartree
4 CR(1)C4 172 1.999997106 - -10.267765208 Hartree
5 CR(1)C5 173 1.999997100 - -10.268991786 Hartree
6 CR(1)C6 174 1.999997385 - -10.273636460 Hartree
7 CR(1)C7 175 1.999997123 - -10.265241289 Hartree
8 CR(1)C9 176 1.999996417 - -10.391738103 Hartree
9 CR(1)O10 177 1.999997174 - -19.280501752 Hartree
10 CR(1)O12 178 1.999997219 - -19.219910767 Hartree
11 LP(1)O10 179 1.976991101 - -0.559081260 Hartree
12 LP(2)O10 180 1.828322990 - -0.348675753 Hartree
13 LP(1)O12 181 1.977508526 - -0.572269758 Hartree
14 LP(2)O12 182 1.845678420 - -0.271620774 Hartree
15 BD(1)C1-C2 183, 184 1.983708023 - -0.553714054 Hartree
16 BD(1)C1-H16 185, 186 1.990673119 - -0.478587670 Hartree
17 BD(1)C1-H17 187, 188 1.979208120 - -0.477284357 Hartree
18 BD(1)C1-H18 189, 190 1.983209261 - -0.478269189 Hartree
19 BD(1)C2-C3 191, 192 1.975943440 - -0.597692502 Hartree
20 BD(1)C2-C7 193, 194 1.975565586 - -0.599277896 Hartree
21 BD(2)C2-C7 195, 196 1.637253894 - -0.252232251 Hartree
22 BD(1)C3-C4 197, 198 1.980245488 - -0.602012098 Hartree
23 BD(2)C3-C4 199, 200 1.660229940 - -0.257704069 Hartree
24 BD(1)C3-H15 201, 202 1.982492029 - -0.493468087 Hartree
25 BD(1)C4-C5 203, 204 1.979595808 - -0.601275140 Hartree
26 BD(1)C4-H14 205, 206 1.982608697 - -0.493705381 Hartree
27 BD(1)C5-C6 207, 208 1.975343491 - -0.602340535 Hartree
28 BD(2)C5-C6 209, 210 1.649953107 - -0.257647061 Hartree
29 BD(1)C5-H13 211, 212 1.981369653 - -0.491841896 Hartree
30 BD(1)C6-C7 213, 214 1.972456388 - -0.596855929 Hartree
31 BD(1)C6-C9 215, 216 1.975681011 - -0.605271507 Hartree
32 BD(1)C7-H8 217, 218 1.980401464 - -0.484293645 Hartree
33 BD(1)C9-O10 219, 220 1.995922180 - -0.845999246 Hartree
34 BD(1)C9-O12 221, 222 1.996791407 - -0.927187424 Hartree
35 BD(2)C9-O12 223, 224 1.985889752 - -0.394662072 Hartree
36 BD(1)O10-H11 225, 226 1.986900423 - -0.715663083 Hartree
37 BD*(1)C1-C2 0.015227150 - 0.444407444 Hartree
38 BD*(1)C1-H16 0.004203434 - 0.424986890 Hartree
39 BD*(1)C1-H17 0.008796921 - 0.421259742 Hartree
40 BD*(1)C1-H18 0.007197655 - 0.421071173 Hartree
41 BD*(1)C2-C3 0.023529081 - 0.586191325 Hartree
42 BD*(1)C2-C7 0.021270520 - 0.605573726 Hartree
43 BD*(2)C2-C7 0.303884797 β 0.048268990 Hartree
44 BD*(1)C3-C4 0.014338467 β 0.595601394 Hartree
45 BD*(2)C3-C4 0.316714710 β 0.038619768 Hartree
46 BD*(1)C3-H15 0.013281722 β 0.432853971 Hartree
47 BD*(1)C4-C5 0.014874416 β 0.596739231 Hartree
48 BD*(1)C4-H14 0.012847683 β 0.441260710 Hartree
49 BD*(1)C5-C6 0.022093124 β 0.590354852 Hartree
50 BD*(2)C5-C6 0.372355772 β 0.038309318 Hartree
51 BD*(1)C5-H13 0.013339875 β 0.445418815 Hartree
52 BD*(1)C6-C7 0.019974819 β 0.591873320 Hartree
53 BD*(1)C6-C9 0.066934401 β 0.461329046 Hartree
54 BD*(1)C7-H8 0.015349887 β 0.442660594 Hartree
55 BD*(1)C9-O10 0.099410180 β 0.364879814 Hartree
56 BD*(1)C9-O12 0.018550978 β 0.609779618 Hartree
57 BD*(2)C9-O12 0.247572387 β 0.026506981 Hartree
58 BD*(1)O10-H11 0.013457008 β 0.412157318 Hartree
59 RY(1)C1 227 0.002715595 β 0.749731731 Hartree
60 RY(2)C1 228 0.000619328 β 1.302952808 Hartree
61 RY(3)C1 229 0.000245233 β 0.727094904 Hartree
62 RY(4)C1 230 0.000023286 β 1.790657480 Hartree
63 RY(5)C1 231 0.000016471 β 2.118011484 Hartree
64 RY(6)C1 232 0.000010660 β 2.255010589 Hartree
65 RY(7)C1 233 0.000005402 β 1.990503983 Hartree
66 RY(8)C1 234 0.000003529 β 2.466730781 Hartree
67 RY(9)C1 235 0.000004223 β 1.957038881 Hartree
68 RY(10)C1 236 0.000000507 β 2.159906557 Hartree
69 RY(1)C2 237 0.004506285 β 1.296776037 Hartree
70 RY(2)C2 238 0.003304308 β 0.974960312 Hartree
71 RY(3)C2 239 0.001674704 β 0.849800866 Hartree
72 RY(4)C2 240 0.000553731 β 1.914126751 Hartree
73 RY(5)C2 241 0.000259043 β 2.206940185 Hartree
74 RY(6)C2 242 0.000186780 β 1.493862637 Hartree
75 RY(7)C2 243 0.000123075 β 1.739478453 Hartree
76 RY(8)C2 244 0.000076665 β 3.810693453 Hartree
77 RY(9)C2 245 0.000011370 β 2.336911374 Hartree
78 RY(10)C2 246 0.000003240 β 2.366425028 Hartree
79 RY(1)C3 247 0.004578836 β 1.224951134 Hartree
80 RY(2)C3 248 0.002052308 β 0.772194008 Hartree
81 RY(3)C3 249 0.000583002 β 1.917602580 Hartree
82 RY(4)C3 250 0.000397573 β 0.711599957 Hartree
83 RY(5)C3 251 0.000189314 β 1.140787954 Hartree
84 RY(6)C3 252 0.000071076 β 2.289653211 Hartree
85 RY(7)C3 253 0.000026845 β 4.044570098 Hartree
86 RY(8)C3 254 0.000005420 β 2.204316852 Hartree
87 RY(9)C3 255 0.000002637 β 1.786294654 Hartree
88 RY(10)C3 256 0.000001367 β 2.249668631 Hartree
89 RY(1)C4 257 0.004760057 β 1.221022352 Hartree
90 RY(2)C4 258 0.002608525 β 0.705947061 Hartree
91 RY(3)C4 259 0.000592596 β 1.913414467 Hartree
92 RY(4)C4 260 0.000412120 β 0.722249501 Hartree
93 RY(5)C4 261 0.000249231 β 1.080264607 Hartree
94 RY(6)C4 262 0.000101084 β 2.347783394 Hartree
95 RY(7)C4 263 0.000039755 β 4.087494082 Hartree
96 RY(8)C4 264 0.000002489 β 2.354999769 Hartree
97 RY(9)C4 265 0.000001384 β 1.701403625 Hartree
98 RY(10)C4 266 0.000001842 β 2.148636337 Hartree
99 RY(1)C5 267 0.004628667 β 1.231062035 Hartree
100 RY(2)C5 268 0.002465743 β 0.771161482 Hartree
101 RY(3)C5 269 0.000774356 β 1.139831156 Hartree
102 RY(4)C5 270 0.000505724 β 1.450356618 Hartree
103 RY(5)C5 271 0.000161292 β 1.254259740 Hartree
104 RY(6)C5 272 0.000088606 β 2.211708674 Hartree
105 RY(7)C5 273 0.000039616 β 2.702147105 Hartree
106 RY(8)C5 274 0.000028660 β 3.610251699 Hartree
107 RY(9)C5 275 0.000008079 β 1.743935238 Hartree
108 RY(10)C5 276 0.000003439 β 2.339425960 Hartree
109 RY(1)C6 277 0.005568267 β 1.242182572 Hartree
110 RY(2)C6 278 0.004887930 β 1.319150318 Hartree
111 RY(3)C6 279 0.000746815 β 1.704573793 Hartree
112 RY(4)C6 280 0.000715469 β 1.277160667 Hartree
113 RY(5)C6 281 0.000593500 β 0.934646074 Hartree
114 RY(6)C6 282 0.000185994 β 1.858809978 Hartree
115 RY(7)C6 283 0.000155150 β 2.419951631 Hartree
116 RY(8)C6 284 0.000077490 β 4.046696059 Hartree
117 RY(9)C6 285 0.000031637 β 2.286185725 Hartree
118 RY(10)C6 286 0.000002262 β 2.367338314 Hartree
119 RY(1)C7 287 0.005055097 β 1.228473501 Hartree
120 RY(2)C7 288 0.002663406 β 0.831468053 Hartree
121 RY(3)C7 289 0.000654904 β 1.250010453 Hartree
122 RY(4)C7 290 0.000465775 β 1.344694400 Hartree
123 RY(5)C7 291 0.000214641 β 1.079472773 Hartree
124 RY(6)C7 292 0.000082591 β 2.369267270 Hartree
125 RY(7)C7 293 0.000038469 β 3.472590650 Hartree
126 RY(8)C7 294 0.000021139 β 2.870130286 Hartree
127 RY(9)C7 295 0.000012279 β 1.755691955 Hartree
128 RY(10)C7 296 0.000001426 β 2.402825035 Hartree
129 RY(1)H8 297 0.001456133 β 0.604256894 Hartree
130 RY(1)C9 298 0.020326955 β 0.818508044 Hartree
131 RY(2)C9 299 0.008788354 β 1.517653861 Hartree
132 RY(3)C9 300 0.003841092 β 2.096498824 Hartree
133 RY(4)C9 301 0.002707963 β 1.961474767 Hartree
134 RY(5)C9 302 0.001097613 β 1.729035374 Hartree
135 RY(6)C9 303 0.001056328 β 2.317657034 Hartree
136 RY(7)C9 304 0.000464970 β 2.014217315 Hartree
137 RY(8)C9 305 0.000227712 β 2.573516046 Hartree
138 RY(9)C9 306 0.000042629 β 0.780834997 Hartree
139 RY(10)C9 307 0.000008231 β 2.282733440 Hartree
140 RY(1)O10 308 0.000999453 β 1.568400829 Hartree
141 RY(2)O10 309 0.000656601 β 0.992949768 Hartree
142 RY(3)O10 310 0.000515273 β 1.754867744 Hartree
143 RY(4)O10 311 0.000046061 β 1.600158484 Hartree
144 RY(5)O10 312 0.000043851 β 1.817301682 Hartree
145 RY(6)O10 313 0.000033003 β 1.741098773 Hartree
146 RY(7)O10 314 0.000011176 β 2.599943202 Hartree
147 RY(8)O10 315 0.000004245 β 2.577455402 Hartree
148 RY(9)O10 316 0.000000628 β 1.901404478 Hartree
149 RY(10)O10 317 0.000001018 β 2.993253219 Hartree
150 RY(1)H11 318 0.003109039 β 0.622005340 Hartree
151 RY(1)O12 319 0.001828923 β 1.271676134 Hartree
152 RY(2)O12 320 0.000544388 β 1.035735867 Hartree
153 RY(3)O12 321 0.000130597 β 2.324007863 Hartree
154 RY(4)O12 322 0.000087157 β 2.317279310 Hartree
155 RY(5)O12 323 0.000055725 β 2.078560535 Hartree
156 RY(6)O12 324 0.000034759 β 2.022977450 Hartree
157 RY(7)O12 325 0.000032513 β 1.849373023 Hartree
158 RY(8)O12 326 0.000000166 β 2.030738629 Hartree
159 RY(9)O12 327 0.000000565 β 2.379760368 Hartree
160 RY(10)O12 328 0.000001283 β 2.573917667 Hartree
161 RY(1)H13 329 0.000883818 β 0.584034226 Hartree
162 RY(1)H14 330 0.000771111 β 0.552069846 Hartree
163 RY(1)H15 331 0.000941985 β 0.560258110 Hartree
164 RY(1)H16 332 0.000654334 β 0.647200524 Hartree
165 RY(1)H17 333 0.000804870 β 0.636953513 Hartree
166 RY(1)H18 334 0.000772104 β 0.639091173 Hartree

Quote

The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker