WebMO Job Summary

557190: C7H7N3Cl azide + benzyl chloride SN2 TS, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=dimethylsulfoxide) Geom=Connectivity
Stoichiometry C7H7ClN3(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -895.471836088 Hartree
Dipole Moment 8.1010 Debye
Server batch (570253)
CPU time 603.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.9254567 0.03086991268
b 0.7639292 0.02548193524
c 0.5068947 0.01690818720

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -101.46657 Ha
2 - 2 - -14.44072 Ha
3 - 2 - -14.30905 Ha
4 - 2 - -14.30428 Ha
5 - 2 - -10.2464 Ha
6 - 2 - -10.20451 Ha
7 - 2 - -10.19662 Ha
8 - 2 - -10.19595 Ha
9 - 2 - -10.19568 Ha
10 - 2 - -10.19315 Ha
11 - 2 - -10.19291 Ha
12 - 2 - -9.38076 Ha
13 - 2 - -7.14132 Ha
14 - 2 - -7.13701 Ha
15 - 2 - -7.137 Ha
16 - 2 - -1.05577 Ha
17 - 2 - -0.8868 Ha
18 - 2 - -0.8612 Ha
19 - 2 - -0.78288 Ha
20 - 2 - -0.74864 Ha
21 - 2 - -0.72622 Ha
22 - 2 - -0.67449 Ha
23 - 2 - -0.60892 Ha
24 - 2 - -0.58511 Ha
25 - 2 - -0.51507 Ha
26 - 2 - -0.47356 Ha
27 - 2 - -0.46579 Ha
28 - 2 - -0.44048 Ha
29 - 2 - -0.43484 Ha
30 - 2 - -0.42486 Ha
31 - 2 - -0.42346 Ha
32 - 2 - -0.41676 Ha
33 - 2 - -0.4078 Ha
34 - 2 - -0.37475 Ha
35 - 2 - -0.36215 Ha
36 - 2 - -0.35368 Ha
37 - 2 - -0.3432 Ha
38 - 2 - -0.30791 Ha
39 - 2 - -0.25991 Ha
40 - 2 - -0.2591 Ha
41 - 2 - -0.25329 Ha
42 - 2 - -0.24062 Ha
43 - 2 - -0.19365 Ha
44 - 2 - -0.19202 Ha
45 - 0 - -0.06568 Ha
46 - 0 - -0.0029 Ha
47 - 0 - 0.02936 Ha
48 - 0 - 0.08743 Ha
49 - 0 - 0.0958 Ha
50 - 0 - 0.09712 Ha
51 - 0 - 0.1268 Ha
52 - 0 - 0.13628 Ha
53 - 0 - 0.16427 Ha
54 - 0 - 0.17071 Ha
55 - 0 - 0.18132 Ha
56 - 0 - 0.19172 Ha
57 - 0 - 0.19589 Ha
58 - 0 - 0.24852 Ha
59 - 0 - 0.29828 Ha
60 - 0 - 0.30417 Ha
61 - 0 - 0.31454 Ha
62 - 0 - 0.34181 Ha
63 - 0 - 0.3474 Ha
64 - 0 - 0.39867 Ha
65 - 0 - 0.44343 Ha
66 - 0 - 0.45166 Ha
67 - 0 - 0.4745 Ha
68 - 0 - 0.48952 Ha
69 - 0 - 0.49576 Ha
70 - 0 - 0.50925 Ha
71 - 0 - 0.53126 Ha
72 - 0 - 0.54062 Ha
73 - 0 - 0.55598 Ha
74 - 0 - 0.55747 Ha
75 - 0 - 0.57887 Ha
76 - 0 - 0.58868 Ha
77 - 0 - 0.59618 Ha
78 - 0 - 0.6042 Ha
79 - 0 - 0.61379 Ha
80 - 0 - 0.62025 Ha
81 - 0 - 0.63546 Ha
82 - 0 - 0.65773 Ha
83 - 0 - 0.66353 Ha
84 - 0 - 0.6786 Ha
85 - 0 - 0.69971 Ha
86 - 0 - 0.71813 Ha
87 - 0 - 0.74654 Ha
88 - 0 - 0.76651 Ha
89 - 0 - 0.7801 Ha
90 - 0 - 0.80758 Ha
91 - 0 - 0.81769 Ha
92 - 0 - 0.82423 Ha
93 - 0 - 0.83634 Ha
94 - 0 - 0.84419 Ha
95 - 0 - 0.85466 Ha
96 - 0 - 0.86941 Ha
97 - 0 - 0.87469 Ha
98 - 0 - 0.87946 Ha
99 - 0 - 0.90894 Ha
100 - 0 - 0.91344 Ha
101 - 0 - 0.91849 Ha
102 - 0 - 0.94337 Ha
103 - 0 - 0.94777 Ha
104 - 0 - 0.95645 Ha
105 - 0 - 0.976 Ha
106 - 0 - 0.99685 Ha
107 - 0 - 1.00754 Ha
108 - 0 - 1.01819 Ha
109 - 0 - 1.06362 Ha
110 - 0 - 1.09805 Ha
111 - 0 - 1.10701 Ha
112 - 0 - 1.15583 Ha
113 - 0 - 1.16609 Ha
114 - 0 - 1.18852 Ha
115 - 0 - 1.24871 Ha
116 - 0 - 1.2916 Ha
117 - 0 - 1.31618 Ha
118 - 0 - 1.35065 Ha
119 - 0 - 1.38143 Ha
120 - 0 - 1.42107 Ha
121 - 0 - 1.43567 Ha
122 - 0 - 1.44084 Ha
123 - 0 - 1.45619 Ha
124 - 0 - 1.47049 Ha
125 - 0 - 1.47221 Ha
126 - 0 - 1.47523 Ha
127 - 0 - 1.48828 Ha
128 - 0 - 1.49006 Ha
129 - 0 - 1.50683 Ha
130 - 0 - 1.51745 Ha
131 - 0 - 1.59009 Ha
132 - 0 - 1.72104 Ha
133 - 0 - 1.75739 Ha
134 - 0 - 1.78064 Ha
135 - 0 - 1.81002 Ha
136 - 0 - 1.84311 Ha
137 - 0 - 1.87484 Ha
138 - 0 - 1.9167 Ha
139 - 0 - 1.9327 Ha
140 - 0 - 1.94919 Ha
141 - 0 - 1.97328 Ha
142 - 0 - 2.01341 Ha
143 - 0 - 2.0442 Ha
144 - 0 - 2.06916 Ha
145 - 0 - 2.08681 Ha
146 - 0 - 2.12596 Ha
147 - 0 - 2.14353 Ha
148 - 0 - 2.15022 Ha
149 - 0 - 2.15852 Ha
150 - 0 - 2.18274 Ha
151 - 0 - 2.19721 Ha
152 - 0 - 2.22376 Ha
153 - 0 - 2.29378 Ha
154 - 0 - 2.30904 Ha
155 - 0 - 2.34147 Ha
156 - 0 - 2.37582 Ha
157 - 0 - 2.42691 Ha
158 - 0 - 2.43171 Ha
159 - 0 - 2.56941 Ha
160 - 0 - 2.58608 Ha
161 - 0 - 2.64546 Ha
162 - 0 - 2.70833 Ha
163 - 0 - 2.72311 Ha
164 - 0 - 2.7407 Ha
165 - 0 - 2.74679 Ha
166 - 0 - 2.80367 Ha
167 - 0 - 2.87519 Ha
168 - 0 - 2.96817 Ha
169 - 0 - 2.98687 Ha
170 - 0 - 3.06914 Ha
171 - 0 - 3.11071 Ha
172 - 0 - 3.404 Ha
173 - 0 - 3.57938 Ha
174 - 0 - 3.68881 Ha
175 - 0 - 4.08538 Ha
176 - 0 - 4.11924 Ha
177 - 0 - 4.14617 Ha
178 - 0 - 4.23923 Ha
179 - 0 - 4.25339 Ha
180 - 0 - 4.31552 Ha
181 - 0 - 4.33856 Ha
182 - 0 - 4.42292 Ha
183 - 0 - 4.70672 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.24011  
2 C -0.11400  
3 C -0.19412  
4 C -0.24510  
5 C -0.22398  
6 C -0.24244  
7 C -0.19460  
8 H 0.24999  
9 H 0.24949  
10 H 0.24831  
11 H 0.24951  
12 H 0.24713  
13 H 0.27485  
14 H 0.27280  
15 Cl -0.60694  
16 N -0.46551  
17 N 0.14513  
18 N -0.41041  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994445 - -10.246352937 Hartree
2 C1 Val(2s) 1.123014941 - -0.215009582 Hartree
3 C1 Ryd(3s) 0.001213902 - 1.210021150 Hartree
4 C1 Ryd(4s) 0.000032275 - 4.267946269 Hartree
5 C1 Val(2p) 0.845693167 - -0.095716938 Hartree
6 C1 Ryd(3p) 0.004067175 - 0.718151545 Hartree
7 C1 Val(2p) 1.013963029 - -0.074280080 Hartree
8 C1 Ryd(3p) 0.003636684 - 0.658644284 Hartree
9 C1 Val(2p) 1.239099285 - -0.095323621 Hartree
10 C1 Ryd(3p) 0.004595319 - 0.882733947 Hartree
11 C1 Ryd(3d) 0.001029996 - 2.148994211 Hartree
12 C1 Ryd(3d) 0.000633979 - 1.885411582 Hartree
13 C1 Ryd(3d) 0.001196856 - 2.110670190 Hartree
14 C1 Ryd(3d) 0.000736205 - 1.910046784 Hartree
15 C1 Ryd(3d) 0.001200754 - 2.030419361 Hartree
16 C2 Cor(1s) 1.999996120 - -10.204457679 Hartree
17 C2 Val(2s) 0.888328147 - -0.069898279 Hartree
18 C2 Ryd(3s) 0.000576838 - 1.057852914 Hartree
19 C2 Ryd(4s) 0.000091923 - 4.328998234 Hartree
20 C2 Val(2p) 1.048300981 - -0.070476244 Hartree
21 C2 Ryd(3p) 0.002452889 - 0.903908016 Hartree
22 C2 Val(2p) 1.068103110 - -0.054565309 Hartree
23 C2 Ryd(3p) 0.003616460 - 1.019730592 Hartree
24 C2 Val(2p) 1.094945210 - -0.024916812 Hartree
25 C2 Ryd(3p) 0.004218720 - 1.064909240 Hartree
26 C2 Ryd(3d) 0.000774085 - 2.251093474 Hartree
27 C2 Ryd(3d) 0.000658581 - 2.202545874 Hartree
28 C2 Ryd(3d) 0.000698869 - 2.282267463 Hartree
29 C2 Ryd(3d) 0.000498975 - 1.998817144 Hartree
30 C2 Ryd(3d) 0.000735300 - 2.276700783 Hartree
31 C3 Cor(1s) 1.999996383 - -10.195626550 Hartree
32 C3 Val(2s) 0.960566900 - -0.087015721 Hartree
33 C3 Ryd(3s) 0.000548373 - 1.208516850 Hartree
34 C3 Ryd(4s) 0.000066414 - 4.090177704 Hartree
35 C3 Val(2p) 1.044893367 - -0.069484280 Hartree
36 C3 Ryd(3p) 0.002273014 - 0.783555185 Hartree
37 C3 Val(2p) 1.029135120 - -0.032395775 Hartree
38 C3 Ryd(3p) 0.002475680 - 0.716432331 Hartree
39 C3 Val(2p) 1.146403592 - -0.040151609 Hartree
40 C3 Ryd(3p) 0.004340347 - 1.000027845 Hartree
41 C3 Ryd(3d) 0.000639486 - 2.301909341 Hartree
42 C3 Ryd(3d) 0.000790622 - 2.078877722 Hartree
43 C3 Ryd(3d) 0.000650991 - 2.222866931 Hartree
44 C3 Ryd(3d) 0.000564010 - 1.990224714 Hartree
45 C3 Ryd(3d) 0.000776887 - 2.196017631 Hartree
46 C4 Cor(1s) 1.999996339 - -10.193176572 Hartree
47 C4 Val(2s) 0.970736143 - -0.095349520 Hartree
48 C4 Ryd(3s) 0.000503393 - 1.299229122 Hartree
49 C4 Ryd(4s) 0.000049809 - 3.966441888 Hartree
50 C4 Val(2p) 1.027276366 - -0.058116066 Hartree
51 C4 Ryd(3p) 0.002205882 - 0.662306755 Hartree
52 C4 Val(2p) 1.092232405 - -0.048614255 Hartree
53 C4 Ryd(3p) 0.003367766 - 0.828695919 Hartree
54 C4 Val(2p) 1.140802169 - -0.036610015 Hartree
55 C4 Ryd(3p) 0.004458731 - 0.957647665 Hartree
56 C4 Ryd(3d) 0.000640231 - 2.265005883 Hartree
57 C4 Ryd(3d) 0.000572980 - 2.135490314 Hartree
58 C4 Ryd(3d) 0.000938599 - 2.159385164 Hartree
59 C4 Ryd(3d) 0.000578142 - 1.967025439 Hartree
60 C4 Ryd(3d) 0.000743592 - 2.196926405 Hartree
61 C5 Cor(1s) 1.999996362 - -10.195867390 Hartree
62 C5 Val(2s) 0.975013339 - -0.099507549 Hartree
63 C5 Ryd(3s) 0.000440288 - 1.282311383 Hartree
64 C5 Ryd(4s) 0.000048616 - 3.980264061 Hartree
65 C5 Val(2p) 1.067523947 - -0.076555244 Hartree
66 C5 Ryd(3p) 0.002531595 - 0.819235157 Hartree
67 C5 Val(2p) 1.118895372 - -0.060494436 Hartree
68 C5 Ryd(3p) 0.003515252 - 0.928526157 Hartree
69 C5 Val(2p) 1.048822431 - -0.007159128 Hartree
70 C5 Ryd(3p) 0.003695811 - 0.692920792 Hartree
71 C5 Ryd(3d) 0.000947867 - 2.132810378 Hartree
72 C5 Ryd(3d) 0.000652824 - 2.168966654 Hartree
73 C5 Ryd(3d) 0.000687162 - 2.240636485 Hartree
74 C5 Ryd(3d) 0.000430894 - 1.874789802 Hartree
75 C5 Ryd(3d) 0.000776533 - 2.282227216 Hartree
76 C6 Cor(1s) 1.999996339 - -10.192926870 Hartree
77 C6 Val(2s) 0.970148126 - -0.094913661 Hartree
78 C6 Ryd(3s) 0.000525495 - 1.277033105 Hartree
79 C6 Ryd(4s) 0.000052011 - 3.990711086 Hartree
80 C6 Val(2p) 1.057517491 - -0.067993148 Hartree
81 C6 Ryd(3p) 0.002379444 - 0.753978948 Hartree
82 C6 Val(2p) 1.040330579 - -0.032165284 Hartree
83 C6 Ryd(3p) 0.003101950 - 0.685240457 Hartree
84 C6 Val(2p) 1.160325512 - -0.042194257 Hartree
85 C6 Ryd(3p) 0.004587758 - 1.012483926 Hartree
86 C6 Ryd(3d) 0.000660767 - 2.279861175 Hartree
87 C6 Ryd(3d) 0.000806257 - 2.067529498 Hartree
88 C6 Ryd(3d) 0.000658310 - 2.217483188 Hartree
89 C6 Ryd(3d) 0.000527442 - 1.990539623 Hartree
90 C6 Ryd(3d) 0.000817730 - 2.171089432 Hartree
91 C7 Cor(1s) 1.999996169 - -10.196576637 Hartree
92 C7 Val(2s) 0.961965866 - -0.087832145 Hartree
93 C7 Ryd(3s) 0.000651988 - 1.171030289 Hartree
94 C7 Ryd(4s) 0.000069883 - 4.173852027 Hartree
95 C7 Val(2p) 1.009026304 - -0.057825520 Hartree
96 C7 Ryd(3p) 0.002420800 - 0.694902027 Hartree
97 C7 Val(2p) 1.080337190 - -0.051427718 Hartree
98 C7 Ryd(3p) 0.003438844 - 0.893234982 Hartree
99 C7 Val(2p) 1.129042930 - -0.033739710 Hartree
100 C7 Ryd(3p) 0.004207392 - 0.947186149 Hartree
101 C7 Ryd(3d) 0.000641791 - 2.281202595 Hartree
102 C7 Ryd(3d) 0.000564981 - 2.154963364 Hartree
103 C7 Ryd(3d) 0.000929411 - 2.171747046 Hartree
104 C7 Ryd(3d) 0.000580232 - 1.963678751 Hartree
105 C7 Ryd(3d) 0.000725334 - 2.223817595 Hartree
106 H8 Val(1s) 0.748747571 - 0.115955648 Hartree
107 H8 Ryd(2s) 0.001265582 - 0.598441150 Hartree
108 H9 Val(1s) 0.749737296 - 0.117187844 Hartree
109 H9 Ryd(2s) 0.000772711 - 0.579897884 Hartree
110 H10 Val(1s) 0.750944534 - 0.116182382 Hartree
111 H10 Ryd(2s) 0.000747324 - 0.579211107 Hartree
112 H11 Val(1s) 0.749724403 - 0.117028778 Hartree
113 H11 Ryd(2s) 0.000767571 - 0.579452231 Hartree
114 H12 Val(1s) 0.751858317 - 0.112303028 Hartree
115 H12 Ryd(2s) 0.001014581 - 0.590191115 Hartree
116 H13 Val(1s) 0.724446905 - 0.131175327 Hartree
117 H13 Ryd(2s) 0.000706543 - 0.629449830 Hartree
118 H14 Val(1s) 0.726396992 - 0.128341536 Hartree
119 H14 Ryd(2s) 0.000803128 - 0.626352020 Hartree
120 Cl15 Cor(1s) 1.999999992 - -101.247491658 Hartree
121 Cl15 Cor(2s) 1.999997669 - -9.599408489 Hartree
122 Cl15 Val(3s) 1.973196173 - -0.706345490 Hartree
123 Cl15 Ryd(4s) 0.000301182 - 0.552288878 Hartree
124 Cl15 Ryd(5s) 0.000000179 - 4.300755038 Hartree
125 Cl15 Cor(2p) 1.999995923 - -7.140357371 Hartree
126 Cl15 Val(3p) 1.713327191 - -0.243102280 Hartree
127 Cl15 Ryd(4p) 0.000768222 - 0.568680740 Hartree
128 Cl15 Cor(2p) 1.999998372 - -7.137636388 Hartree
129 Cl15 Val(3p) 1.943166974 - -0.254760024 Hartree
130 Cl15 Ryd(4p) 0.000188888 - 0.528242709 Hartree
131 Cl15 Cor(2p) 1.999998644 - -7.137271445 Hartree
132 Cl15 Val(3p) 1.974825825 - -0.257096031 Hartree
133 Cl15 Ryd(4p) 0.000175373 - 0.521130249 Hartree
134 Cl15 Ryd(3d) 0.000309310 - 1.024549027 Hartree
135 Cl15 Ryd(3d) 0.000190598 - 0.991458781 Hartree
136 Cl15 Ryd(3d) 0.000052768 - 0.956945676 Hartree
137 Cl15 Ryd(3d) 0.000294127 - 1.016009918 Hartree
138 Cl15 Ryd(3d) 0.000150992 - 0.979025174 Hartree
139 N16 Cor(1s) 1.999996359 - -14.304106308 Hartree
140 N16 Val(2s) 1.631443473 - -0.388830052 Hartree
141 N16 Ryd(3s) 0.004364488 - 1.346300565 Hartree
142 N16 Ryd(4s) 0.000017665 - 3.592115240 Hartree
143 N16 Val(2p) 1.200282240 - -0.077420189 Hartree
144 N16 Ryd(3p) 0.003407227 - 0.853427707 Hartree
145 N16 Val(2p) 1.319846434 - -0.133191873 Hartree
146 N16 Ryd(3p) 0.003610826 - 0.876649890 Hartree
147 N16 Val(2p) 1.290334429 - -0.099725868 Hartree
148 N16 Ryd(3p) 0.002803974 - 0.778566068 Hartree
149 N16 Ryd(3d) 0.001600430 - 2.063530641 Hartree
150 N16 Ryd(3d) 0.002254106 - 2.426709254 Hartree
151 N16 Ryd(3d) 0.001613720 - 2.018644438 Hartree
152 N16 Ryd(3d) 0.001418544 - 2.094875332 Hartree
153 N16 Ryd(3d) 0.002518433 - 2.091754198 Hartree
154 N17 Cor(1s) 1.999999744 - -14.440676916 Hartree
155 N17 Val(2s) 1.085767946 - -0.308700652 Hartree
156 N17 Ryd(4s) 0.000571442 - 3.575180685 Hartree
157 N17 Ryd(3s) 0.000207359 - 0.986499698 Hartree
158 N17 Val(2p) 1.233280269 - -0.170017107 Hartree
159 N17 Ryd(3p) 0.010194476 - 1.000958812 Hartree
160 N17 Val(2p) 1.261247929 - -0.220009945 Hartree
161 N17 Ryd(3p) 0.001043214 - 0.809436596 Hartree
162 N17 Val(2p) 1.239949612 - -0.181622484 Hartree
163 N17 Ryd(3p) 0.008146836 - 0.941282930 Hartree
164 N17 Ryd(3d) 0.003491413 - 2.019522884 Hartree
165 N17 Ryd(3d) 0.001629430 - 2.917866232 Hartree
166 N17 Ryd(3d) 0.002552414 - 1.959026130 Hartree
167 N17 Ryd(3d) 0.002062973 - 2.222774229 Hartree
168 N17 Ryd(3d) 0.004721236 - 2.128092519 Hartree
169 N18 Cor(1s) 1.999996270 - -14.308847990 Hartree
170 N18 Val(2s) 1.638987461 - -0.381855330 Hartree
171 N18 Ryd(3s) 0.004061719 - 1.322387853 Hartree
172 N18 Ryd(4s) 0.000012025 - 3.389287354 Hartree
173 N18 Val(2p) 1.234667041 - -0.081658429 Hartree
174 N18 Ryd(3p) 0.002769176 - 0.732717756 Hartree
175 N18 Val(2p) 1.265220813 - -0.132010083 Hartree
176 N18 Ryd(3p) 0.003687739 - 0.803872291 Hartree
177 N18 Val(2p) 1.247758553 - -0.093504909 Hartree
178 N18 Ryd(3p) 0.003061177 - 0.741365726 Hartree
179 N18 Ryd(3d) 0.001935463 - 2.021854070 Hartree
180 N18 Ryd(3d) 0.002482971 - 2.405697995 Hartree
181 N18 Ryd(3d) 0.001472726 - 1.971723443 Hartree
182 N18 Ryd(3d) 0.001672544 - 2.085227838 Hartree
183 N18 Ryd(3d) 0.002623251 - 2.089830223 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994445 - -10.246352937 Hartree
2 CR(1)C2 s(100.00%) 1.999996120 - -10.204457679 Hartree
3 CR(1)C3 s(100.00%) 1.999996383 - -10.195626550 Hartree
4 CR(1)C4 s(100.00%) 1.999996339 - -10.193176572 Hartree
5 CR(1)C5 s(100.00%) 1.999996362 - -10.195867390 Hartree
6 CR(1)C6 s(100.00%) 1.999996339 - -10.192926870 Hartree
7 CR(1)C7 s(100.00%) 1.999996169 - -10.196576637 Hartree
8 CR(1)Cl15 s(100.00%) 1.999999992 - -101.247491658 Hartree
9 CR(2)Cl15 s(100.00%) 1.999997669 - -9.599408489 Hartree
10 CR(3)Cl15 s(0.00%)p1.00(100.00%) 1.999995923 - -7.140357371 Hartree
11 CR(4)Cl15 s(0.00%)p1.00(100.00%) 1.999998372 - -7.137636388 Hartree
12 CR(5)Cl15 s(0.00%)p1.00(100.00%) 1.999998644 - -7.137271445 Hartree
13 CR(1)N16 s(100.00%) 1.999996359 - -14.304106308 Hartree
14 CR(1)N17 s(100.00%) 1.999999744 - -14.440676916 Hartree
15 CR(1)N18 s(100.00%) 1.999996270 - -14.308847990 Hartree
16 LP(1)Cl15 s(84.80%)p0.18(15.20%)d0.00(0.00%) 1.999214562 - -0.642567020 Hartree
17 LP(2)Cl15 s(0.19%)p99.99(99.81%)d0.01(0.00%) 1.998486966 - -0.259245641 Hartree
18 LP(3)Cl15 s(8.38%)p10.93(91.62%)d0.00(0.00%) 1.994207338 - -0.295569119 Hartree
19 LP(4)Cl15 s(6.63%)p14.09(93.35%)d0.00(0.02%) 1.613283412 - -0.263427093 Hartree
20 LP(1)N16 s(70.69%)p0.41(29.28%)d0.00(0.03%) 1.946993528 - -0.421951798 Hartree
21 LP(2)N16 s(0.04%)p99.99(99.73%)d5.94(0.23%) 1.380194077 - -0.137848668 Hartree
22 LP(3)N16 s(0.26%)p99.99(99.53%)d0.84(0.22%) 1.262456022 - -0.128443979 Hartree
23 LP(1)N18 s(70.04%)p0.43(29.93%)d0.00(0.03%) 1.972696675 - -0.426608850 Hartree
24 BD(1)C1(C2) 1s(36.03%)p1.77(63.89%)d0.00(0.08%) 0.974333441 - -0.046106372 Hartree
25 BD(1)C2(C1) 2s(32.30%)p2.09(67.64%)d0.00(0.06%) 1.027694078 - -0.065671232 Hartree
26 BD(1)C1(H13) 1s(31.74%)p2.15(68.17%)d0.00(0.09%) 1.270943457 - -0.144956160 Hartree
27 BD(1)H13(C1) 13s(100.00%) 0.724446026 - 0.131830470 Hartree
28 BD(1)C1(H14) 1s(31.71%)p2.15(68.20%)d0.00(0.10%) 1.269532733 - -0.145487539 Hartree
29 BD(1)H14(C1) 14s(100.00%) 0.726396161 - 0.128975677 Hartree
30 BD(1)C2(C3) 2s(33.77%)p1.96(66.18%)d0.00(0.05%) 1.026634197 - -0.022763731 Hartree
31 BD(1)C3(C2) 3s(34.95%)p1.86(64.98%)d0.00(0.06%) 0.972095055 - 0.006958997 Hartree
32 BD(1)C2(C7) 2s(33.85%)p1.95(66.09%)d0.00(0.05%) 1.026255423 - -0.022061919 Hartree
33 BD(1)C7(C2) 7s(35.01%)p1.85(64.92%)d0.00(0.07%) 0.972169823 - 0.007433458 Hartree
34 BD(2)C2(C7) 2s(0.01%)p1.00(99.97%)d0.00(0.02%) 1.020831783 - -0.102628634 Hartree
35 BD(2)C7(C2) 7s(0.00%)p1.00(99.95%)d0.00(0.04%) 0.965441399 - -0.103131871 Hartree
36 BD(1)C3(C4) 3s(35.86%)p1.79(64.08%)d0.00(0.06%) 1.001028827 - 0.001192942 Hartree
37 BD(1)C4(C3) 4s(35.50%)p1.82(64.44%)d0.00(0.07%) 0.992601605 - 0.004573820 Hartree
38 BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.969805653 - -0.104170237 Hartree
39 BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.999553032 - -0.105264712 Hartree
40 BD(1)C3(H12) 3s(29.11%)p2.43(70.81%)d0.00(0.07%) 1.242640169 - -0.116311962 Hartree
41 BD(1)H12(C3) 12s(100.00%) 0.751855582 - 0.113328358 Hartree
42 BD(1)C4(C5) 4s(35.07%)p1.85(64.87%)d0.00(0.06%) 0.999345059 - -0.004671227 Hartree
43 BD(1)C5(C4) 5s(35.17%)p1.84(64.77%)d0.00(0.07%) 0.996979785 - -0.003627872 Hartree
44 BD(1)C4(H11) 4s(29.37%)p2.40(70.56%)d0.00(0.07%) 1.245209911 - -0.115365703 Hartree
45 BD(1)H11(C4) 11s(100.00%) 0.749722558 - 0.117879097 Hartree
46 BD(1)C5(C6) 5s(35.40%)p1.82(64.54%)d0.00(0.07%) 0.997029935 - -0.000925435 Hartree
47 BD(1)C6(C5) 6s(35.28%)p1.83(64.66%)d0.00(0.06%) 0.999193394 - -0.001914635 Hartree
48 BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.977596926 - -0.105526741 Hartree
49 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.997362831 - -0.104553364 Hartree
50 BD(1)C5(H10) 5s(29.37%)p2.40(70.56%)d0.00(0.07%) 1.244240946 - -0.115760446 Hartree
51 BD(1)H10(C5) 10s(100.00%) 0.750942723 - 0.117024833 Hartree
52 BD(1)C6(C7) 6s(35.30%)p1.83(64.63%)d0.00(0.07%) 0.992248493 - 0.002309371 Hartree
53 BD(1)C7(C6) 7s(35.64%)p1.80(64.29%)d0.00(0.06%) 1.001494537 - -0.001504226 Hartree
54 BD(1)C6(H9) 6s(29.36%)p2.40(70.57%)d0.00(0.07%) 1.245148138 - -0.115076534 Hartree
55 BD(1)H9(C6) 9s(100.00%) 0.749735450 - 0.118038224 Hartree
56 BD(1)C7(H8) 7s(29.26%)p2.41(70.66%)d0.00(0.07%) 1.245851671 - -0.116500072 Hartree
57 BD(1)H8(C7) 8s(100.00%) 0.748744077 - 0.117125296 Hartree
58 BD(1)N16(N17) 16s(29.24%)p2.41(70.47%)d0.01(0.29%) 0.867207149 - 0.016733928 Hartree
59 BD(1)N17(N16) 17s(49.95%)p1.00(49.96%)d0.00(0.09%) 1.151651818 - -0.221035438 Hartree
60 BD(1)N17(N18) 17s(49.29%)p1.03(50.62%)d0.00(0.09%) 1.151680816 - -0.211860270 Hartree
61 BD(1)N18(N17) 18s(30.07%)p2.32(69.62%)d0.01(0.31%) 0.868126911 - 0.033930335 Hartree
62 BD(2)N17(N18) 17s(0.06%)p99.99(99.74%)d3.16(0.20%) 1.256158519 - -0.218018260 Hartree
63 BD(2)N18(N17) 18s(0.02%)p99.99(99.67%)d19.74(0.31%) 1.341005944 - -0.131617977 Hartree
64 BD(3)N17(N18) 17s(0.52%)p99.99(99.33%)d0.28(0.14%) 1.261742386 - -0.221308254 Hartree
65 BD(3)N18(N17) 18s(0.10%)p99.99(99.57%)d3.31(0.33%) 1.218290373 - -0.124727217 Hartree
66 RY(1)C1 s(0.18%)p99.99(95.24%)d25.01(4.58%) 0.714285282 - -0.124558328 Hartree
67 RY(2)C1 s(2.10%)p41.66(87.61%)d4.89(10.28%) 0.005050455 - 0.996288662 Hartree
68 RY(3)C1 s(14.16%)p5.59(79.12%)d0.47(6.72%) 0.002774753 - 0.924162757 Hartree
69 RY(4)C1 s(35.44%)p0.49(17.33%)d1.33(47.23%) 0.001545665 - 0.686761476 Hartree
70 RY(5)C1 s(30.40%)p0.00(0.10%)d2.29(69.50%) 0.001007395 - 1.366450579 Hartree
71 RY(6)C1 s(20.11%)p0.56(11.21%)d3.42(68.68%) 0.000329789 - 2.015806934 Hartree
72 RY(7)C1 s(1.00%)p3.00(3.01%)d95.75(95.99%) 0.000140156 - 1.679168895 Hartree
73 RY(8)C1 s(4.39%)p0.60(2.62%)d21.18(92.99%) 0.000125613 - 1.791632049 Hartree
74 RY(9)C1 s(0.81%)p4.89(3.99%)d99.99(95.20%) 0.000026548 - 2.236272009 Hartree
75 RY(10)C1 s(91.43%)p0.00(0.01%)d0.09(8.55%) 0.000013461 - 2.065597259 Hartree
76 RY(1)C2 s(2.02%)p45.63(92.04%)d2.95(5.95%) 0.000004817 - 4.041676879 Hartree
77 RY(2)C2 s(0.34%)p99.99(94.33%)d15.77(5.33%) 0.005170954 - 1.269175369 Hartree
78 RY(3)C2 s(16.42%)p5.06(83.05%)d0.03(0.53%) 0.004486225 - 1.222803732 Hartree
79 RY(4)C2 s(0.02%)p0.73(0.01%)d99.99(99.97%) 0.001136628 - 0.814541153 Hartree
80 RY(5)C2 s(11.16%)p0.11(1.18%)d7.86(87.66%) 0.000664059 - 1.920326607 Hartree
81 RY(6)C2 s(65.04%)p0.28(17.97%)d0.26(17.00%) 0.000449475 - 1.805785971 Hartree
82 RY(7)C2 s(10.96%)p0.41(4.44%)d7.72(84.60%) 0.000323106 - 1.045876807 Hartree
83 RY(8)C2 s(44.19%)p0.06(2.87%)d1.20(52.95%) 0.000143617 - 2.529660993 Hartree
84 RY(9)C2 s(16.99%)p0.02(0.42%)d4.86(82.59%) 0.000130979 - 3.205389034 Hartree
85 RY(10)C2 s(32.95%)p0.12(3.80%)d1.92(63.25%) 0.000049195 - 2.634083362 Hartree
86 RY(1)C3 s(0.29%)p99.99(92.97%)d23.39(6.75%) 0.000030368 - 2.932449577 Hartree
87 RY(2)C3 s(1.07%)p89.58(96.00%)d2.73(2.93%) 0.004743538 - 1.258472465 Hartree
88 RY(3)C3 s(0.18%)p99.99(48.65%)d99.99(51.17%) 0.002275497 - 0.794142773 Hartree
89 RY(4)C3 s(0.06%)p99.99(46.04%)d99.99(53.91%) 0.000721500 - 1.294174808 Hartree
90 RY(5)C3 s(91.34%)p0.02(2.14%)d0.07(6.52%) 0.000488553 - 1.316310154 Hartree
91 RY(6)C3 s(10.86%)p0.17(1.85%)d8.04(87.29%) 0.000185839 - 1.078574497 Hartree
92 RY(7)C3 s(81.50%)p0.02(1.42%)d0.21(17.08%) 0.000080817 - 2.445244428 Hartree
93 RY(8)C3 s(0.31%)p16.67(5.16%)d99.99(94.53%) 0.000036663 - 3.773346751 Hartree
94 RY(9)C3 s(11.82%)p0.47(5.55%)d6.99(82.63%) 0.000013824 - 1.787844816 Hartree
95 RY(10)C3 s(2.64%)p0.15(0.40%)d36.77(96.96%) 0.000007759 - 2.434307517 Hartree
96 RY(1)C4 s(0.07%)p99.99(92.64%)d99.99(7.29%) 0.000001111 - 2.389470919 Hartree
97 RY(2)C4 s(0.26%)p99.99(98.74%)d3.82(1.00%) 0.004651465 - 1.265840852 Hartree
98 RY(3)C4 s(0.00%)p1.00(0.45%)d99.99(99.55%) 0.002448873 - 0.719282446 Hartree
99 RY(4)C4 s(0.01%)p1.00(89.65%)d0.12(10.34%) 0.000604028 - 1.939702749 Hartree
100 RY(5)C4 s(90.48%)p0.00(0.08%)d0.10(9.45%) 0.000386574 - 0.711689188 Hartree
101 RY(6)C4 s(8.11%)p0.16(1.26%)d11.18(90.64%) 0.000140827 - 1.136751198 Hartree
102 RY(7)C4 s(97.97%)p0.00(0.04%)d0.02(1.98%) 0.000115014 - 2.234961757 Hartree
103 RY(8)C4 s(0.14%)p65.76(9.37%)d99.99(90.48%) 0.000043975 - 4.211588179 Hartree
104 RY(9)C4 s(0.43%)p17.90(7.74%)d99.99(91.82%) 0.000002932 - 1.801052775 Hartree
105 RY(10)C4 s(2.60%)p0.08(0.20%)d37.38(97.20%) 0.000002569 - 2.072169188 Hartree
106 RY(1)C5 s(0.17%)p99.99(92.21%)d44.51(7.62%) 0.000000343 - 2.327154188 Hartree
107 RY(2)C5 s(0.00%)p1.00(98.91%)d0.01(1.09%) 0.004552384 - 1.269625152 Hartree
108 RY(3)C5 s(0.00%)p1.00(0.21%)d99.99(99.79%) 0.002205801 - 0.716322171 Hartree
109 RY(4)C5 s(0.01%)p99.99(90.69%)d99.99(9.30%) 0.000626908 - 1.938352833 Hartree
110 RY(5)C5 s(0.33%)p3.43(1.14%)d99.99(98.53%) 0.000479451 - 0.699909749 Hartree
111 RY(6)C5 s(97.47%)p0.00(0.10%)d0.03(2.44%) 0.000120551 - 2.343578775 Hartree
112 RY(7)C5 s(98.47%)p0.00(0.02%)d0.02(1.51%) 0.000105533 - 1.014897104 Hartree
113 RY(8)C5 s(0.24%)p32.04(7.59%)d99.99(92.17%) 0.000039055 - 4.204487333 Hartree
114 RY(9)C5 s(3.37%)p0.05(0.17%)d28.60(96.45%) 0.000003563 - 2.151681248 Hartree
115 RY(10)C5 s(0.00%)p1.00(9.13%)d9.95(90.86%) 0.000000214 - 2.328518767 Hartree
116 RY(1)C6 s(0.07%)p99.99(92.68%)d99.99(7.26%) 0.000000879 - 1.717439089 Hartree
117 RY(2)C6 s(0.25%)p99.99(98.73%)d4.10(1.02%) 0.004687181 - 1.266184240 Hartree
118 RY(3)C6 s(0.30%)p8.93(2.71%)d99.99(96.98%) 0.002468036 - 0.720269873 Hartree
119 RY(4)C6 s(0.46%)p99.99(87.67%)d25.90(11.87%) 0.000608670 - 1.907163208 Hartree
120 RY(5)C6 s(94.46%)p0.01(0.49%)d0.05(5.05%) 0.000397150 - 0.738662248 Hartree
121 RY(6)C6 s(3.09%)p0.39(1.19%)d31.02(95.72%) 0.000156633 - 1.060614304 Hartree
122 RY(7)C6 s(98.10%)p0.00(0.04%)d0.02(1.86%) 0.000115785 - 2.306842167 Hartree
123 RY(8)C6 s(0.21%)p42.26(8.70%)d99.99(91.09%) 0.000045313 - 4.216249478 Hartree
124 RY(9)C6 s(0.63%)p11.85(7.47%)d99.99(91.90%) 0.000004342 - 1.770649251 Hartree
125 RY(10)C6 s(2.51%)p0.20(0.50%)d38.68(96.99%) 0.000002578 - 2.133268109 Hartree
126 RY(1)C7 s(0.41%)p99.99(93.08%)d15.89(6.51%) 0.000000327 - 2.308016372 Hartree
127 RY(2)C7 s(0.95%)p99.99(96.14%)d3.05(2.90%) 0.004826806 - 1.255469005 Hartree
128 RY(3)C7 s(5.36%)p17.13(91.88%)d0.51(2.76%) 0.002264708 - 0.799371184 Hartree
129 RY(4)C7 s(1.10%)p0.66(0.72%)d89.15(98.18%) 0.001543621 - 0.713679988 Hartree
130 RY(5)C7 s(85.04%)p0.08(6.58%)d0.10(8.37%) 0.000621368 - 1.929537190 Hartree
131 RY(6)C7 s(8.25%)p0.25(2.08%)d10.87(89.67%) 0.000218062 - 1.107278800 Hartree
132 RY(7)C7 s(42.30%)p0.03(1.42%)d1.33(56.29%) 0.000081119 - 2.423201754 Hartree
133 RY(8)C7 s(40.66%)p0.05(1.92%)d1.41(57.42%) 0.000038035 - 2.898119180 Hartree
134 RY(9)C7 s(9.68%)p0.38(3.69%)d8.95(86.63%) 0.000034146 - 2.751161938 Hartree
135 RY(10)C7 s(6.33%)p0.42(2.64%)d14.39(91.03%) 0.000012017 - 2.341084862 Hartree
136 RY(1)H8 s(100.00%) 0.000005634 - 2.439588542 Hartree
137 RY(1)H9 s(100.00%) 0.001269075 - 0.597271502 Hartree
138 RY(1)H10 s(100.00%) 0.000774557 - 0.579047503 Hartree
139 RY(1)H11 s(100.00%) 0.000749134 - 0.578368656 Hartree
140 RY(1)H12 s(100.00%) 0.000769416 - 0.578601912 Hartree
141 RY(1)H13 s(100.00%) 0.001017317 - 0.589165785 Hartree
142 RY(1)H14 s(100.00%) 0.000707422 - 0.628794687 Hartree
143 RY(1)Cl15 s(11.51%)p5.33(61.35%)d2.36(27.15%) 0.000803959 - 0.625717878 Hartree
144 RY(2)Cl15 s(1.63%)p16.76(27.31%)d43.59(71.06%) 0.001297759 - 0.631363413 Hartree
145 RY(3)Cl15 s(22.71%)p0.17(3.76%)d3.24(73.53%) 0.000161751 - 0.819359079 Hartree
146 RY(4)Cl15 s(20.95%)p2.49(52.17%)d1.28(26.89%) 0.000154422 - 0.884285850 Hartree
147 RY(5)Cl15 s(0.63%)p99.99(68.95%)d48.27(30.42%) 0.000096155 - 0.658109811 Hartree
148 RY(6)Cl15 s(24.98%)p1.62(40.36%)d1.39(34.66%) 0.000033173 - 0.687241944 Hartree
149 RY(7)Cl15 s(17.09%)p2.34(40.00%)d2.51(42.91%) 0.000006832 - 0.838388900 Hartree
150 RY(8)Cl15 s(0.52%)p5.42(2.81%)d99.99(96.67%) 0.000003126 - 0.765933738 Hartree
151 RY(9)Cl15 s(98.38%)p0.00(0.03%)d0.02(1.59%) 0.000001860 - 0.933863919 Hartree
152 RY(10)Cl15 s(1.61%)p2.04(3.28%)d59.05(95.11%) 0.000000030 - 4.242156655 Hartree
153 RY(1)N16 s(0.09%)p99.99(95.48%)d49.71(4.43%) 0.000000417 - 0.977887928 Hartree
154 RY(2)N16 s(0.80%)p99.99(96.06%)d3.93(3.14%) 0.003734186 - 0.854151917 Hartree
155 RY(3)N16 s(63.91%)p0.34(21.84%)d0.22(14.24%) 0.003549191 - 0.991292665 Hartree
156 RY(4)N16 s(28.30%)p2.50(70.64%)d0.04(1.06%) 0.000869283 - 1.270485091 Hartree
157 RY(5)N16 s(0.55%)p5.46(3.01%)d99.99(96.44%) 0.000464427 - 0.899822891 Hartree
158 RY(6)N16 s(8.65%)p0.53(4.60%)d10.03(86.75%) 0.000019440 - 2.012912421 Hartree
159 RY(7)N16 s(90.01%)p0.00(0.30%)d0.11(9.69%) 0.000014667 - 2.378251610 Hartree
160 RY(8)N16 s(0.51%)p0.42(0.22%)d99.99(99.27%) 0.000007743 - 3.479323295 Hartree
161 RY(9)N16 s(3.79%)p1.41(5.36%)d23.95(90.84%) 0.000001992 - 2.067598776 Hartree
162 RY(10)N16 s(3.16%)p1.10(3.48%)d29.56(93.36%) 0.000002965 - 2.025515619 Hartree
163 RY(1)N17 s(0.35%)p99.99(99.61%)d0.10(0.04%) 0.000001320 - 2.135561581 Hartree
164 RY(2)N17 s(0.00%)p1.00(0.20%)d99.99(99.80%) 0.016124870 - 1.165135836 Hartree
165 RY(3)N17 s(0.17%)p3.87(0.64%)d99.99(99.20%) 0.008986177 - 2.216444858 Hartree
166 RY(4)N17 s(78.87%)p0.05(4.20%)d0.21(16.93%) 0.007185269 - 2.221605987 Hartree
167 RY(5)N17 s(13.93%)p6.05(84.26%)d0.13(1.81%) 0.000691798 - 3.869681652 Hartree
168 RY(6)N17 s(57.38%)p0.49(28.05%)d0.25(14.58%) 0.000541157 - 1.023307484 Hartree
169 RY(7)N17 s(13.04%)p5.66(73.87%)d1.00(13.09%) 0.000071557 - 1.049828086 Hartree
170 RY(8)N17 s(30.67%)p0.18(5.43%)d2.08(63.90%) 0.000023689 - 1.031050876 Hartree
171 RY(9)N17 s(0.53%)p6.70(3.58%)d99.99(95.89%) 0.000005658 - 2.149471697 Hartree
172 RY(10)N17 s(5.24%)p0.10(0.50%)d17.99(94.26%) 0.000002076 - 1.715982369 Hartree
173 RY(1)N18 s(0.01%)p1.00(95.47%)d0.05(4.52%) 0.000000757 - 2.110003905 Hartree
174 RY(2)N18 s(0.02%)p99.99(95.33%)d99.99(4.65%) 0.005047209 - 0.813421811 Hartree
175 RY(3)N18 s(62.39%)p0.59(36.97%)d0.01(0.64%) 0.004766794 - 0.839726416 Hartree
176 RY(4)N18 s(42.78%)p0.65(27.96%)d0.68(29.26%) 0.000450861 - 1.242660297 Hartree
177 RY(5)N18 s(17.29%)p1.26(21.77%)d3.53(60.95%) 0.000015401 - 1.549139279 Hartree
178 RY(6)N18 s(9.29%)p0.40(3.71%)d9.36(87.00%) 0.000008285 - 1.913976706 Hartree
179 RY(7)N18 s(57.49%)p0.23(13.50%)d0.50(29.00%) 0.000002278 - 2.307086991 Hartree
180 RY(8)N18 s(0.66%)p7.23(4.75%)d99.99(94.59%) 0.000001173 - 2.692487322 Hartree
181 RY(9)N18 s(8.59%)p0.10(0.88%)d10.54(90.53%) 0.000000057 - 2.110256793 Hartree
182 RY(10)N18 s(1.27%)p0.67(0.85%)d77.22(97.89%) 0.000000530 - 2.109673041 Hartree
183 0.000000167 - 1.945530851 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 289 1.999994445 - -10.246352937 Hartree
2 CR(1)C2 290 1.999996120 - -10.204457679 Hartree
3 CR(1)C3 291 1.999996383 - -10.195626550 Hartree
4 CR(1)C4 292 1.999996339 - -10.193176572 Hartree
5 CR(1)C5 293 1.999996362 - -10.195867390 Hartree
6 CR(1)C6 294 1.999996339 - -10.192926870 Hartree
7 CR(1)C7 295 1.999996169 - -10.196576637 Hartree
8 CR(1)Cl15 296 1.999999992 - -101.247491658 Hartree
9 CR(2)Cl15 297 1.999997669 - -9.599408489 Hartree
10 CR(3)Cl15 298 1.999995923 - -7.140357371 Hartree
11 CR(4)Cl15 299 1.999998372 - -7.137636388 Hartree
12 CR(5)Cl15 300 1.999998644 - -7.137271445 Hartree
13 CR(1)N16 301 1.999996359 - -14.304106308 Hartree
14 CR(1)N17 302 1.999999744 - -14.440676916 Hartree
15 CR(1)N18 303 1.999996270 - -14.308847990 Hartree
16 LP(1)Cl15 304 1.999214562 - -0.642567020 Hartree
17 LP(2)Cl15 305 1.998486966 - -0.259245641 Hartree
18 LP(3)Cl15 306 1.994207338 - -0.295569119 Hartree
19 LP(4)Cl15 307 1.613283412 - -0.263427093 Hartree
20 LP(1)N16 308 1.946993528 - -0.421951798 Hartree
21 LP(2)N16 309 1.380194077 - -0.137848668 Hartree
22 LP(3)N16 310 1.262456022 - -0.128443979 Hartree
23 LP(1)N18 311 1.972696675 - -0.426608850 Hartree
24 BD(1)C1-C2 312, 313 1.985876445 - -0.590090469 Hartree
25 BD(1)C1-H13 314, 315 1.990368670 - -0.508792800 Hartree
26 BD(1)C1-H14 316, 317 1.990951247 - -0.510251259 Hartree
27 BD(1)C2-C3 318, 319 1.975759613 - -0.580123689 Hartree
28 BD(1)C2-C7 320, 321 1.975661798 - -0.581367613 Hartree
29 BD(2)C2-C7 322, 323 1.602837099 - -0.240924023 Hartree
30 BD(1)C3-C4 324, 325 1.981239640 - -0.586745995 Hartree
31 BD(2)C3-C4 326, 327 1.678448968 - -0.247561309 Hartree
32 BD(1)C3-H12 328, 329 1.982691915 - -0.483167908 Hartree
33 BD(1)C4-C5 330, 331 1.981701864 - -0.582424656 Hartree
34 BD(1)C4-H11 332, 333 1.983128730 - -0.482611016 Hartree
35 BD(1)C5-C6 334, 335 1.981892480 - -0.584615524 Hartree
36 BD(2)C5-C6 336, 337 1.653568036 - -0.245615976 Hartree
37 BD(1)C5-H10 338, 339 1.983545892 - -0.483947956 Hartree
38 BD(1)C6-C7 340, 341 1.981127228 - -0.584646562 Hartree
39 BD(1)C6-H9 342, 343 1.983045179 - -0.482227487 Hartree
40 BD(1)C7-H8 344, 345 1.982690295 - -0.482888544 Hartree
41 BD(1)N16-N17 346, 347 1.995779601 - -0.901561130 Hartree
42 BD(1)N17-N18 348, 349 1.996932154 - -0.914929351 Hartree
43 BD(2)N17-N18 350, 351 1.995729768 - -0.370740900 Hartree
44 BD(3)N17-N18 352, 353 1.966917561 - -0.376753518 Hartree
45 LV(1)C1 352, 353 0.714285282 - -0.124558328 Hartree
46 BD*(1)C1-C2 0.016151074 - 0.478312866 Hartree
47 BD*(1)C1-H13 0.005020813 - 0.495667111 Hartree
48 BD*(1)C1-H14 0.004977647 - 0.493739397 Hartree
49 BD*(1)C2-C3 0.022969639 - 0.564318955 Hartree
50 BD*(1)C2-C7 0.022763448 - 0.566739152 Hartree
51 BD*(2)C2-C7 0.383436083 β 0.035163517 Hartree
52 BD*(1)C3-C4 0.012390792 β 0.592512756 Hartree
53 BD*(2)C3-C4 0.290909717 β 0.038126360 Hartree
54 BD*(1)C3-H12 0.011803835 β 0.480184305 Hartree
55 BD*(1)C4-C5 0.014622980 β 0.574125556 Hartree
56 BD*(1)C4-H11 0.011803739 β 0.485124410 Hartree
57 BD*(1)C5-C6 0.014330850 β 0.581775454 Hartree
58 BD*(2)C5-C6 0.321391721 β 0.035535871 Hartree
59 BD*(1)C5-H10 0.011637777 β 0.485212343 Hartree
60 BD*(1)C6-C7 0.012615803 β 0.585451706 Hartree
61 BD*(1)C6-H9 0.011838410 β 0.485189178 Hartree
62 BD*(1)C7-H8 0.011905454 β 0.483513769 Hartree
63 BD*(1)N16-N17 0.023079366 β 0.697259620 Hartree
64 BD*(1)N17-N18 0.022875574 β 0.736999416 Hartree
65 BD*(2)N17-N18 0.601434695 β 0.021104663 Hartree
66 BD*(3)N17-N18 0.513115198 β 0.030718047 Hartree
67 RY(1)C1 354 0.005050455 β 0.996288662 Hartree
68 RY(2)C1 355 0.002774753 β 0.924162757 Hartree
69 RY(3)C1 356 0.001545665 β 0.686761476 Hartree
70 RY(4)C1 357 0.001007395 β 1.366450579 Hartree
71 RY(5)C1 358 0.000329789 β 2.015806934 Hartree
72 RY(6)C1 359 0.000140156 β 1.679168895 Hartree
73 RY(7)C1 360 0.000125613 β 1.791632049 Hartree
74 RY(8)C1 361 0.000026548 β 2.236272009 Hartree
75 RY(9)C1 362 0.000013461 β 2.065597259 Hartree
76 RY(10)C1 363 0.000004817 β 4.041676879 Hartree
77 RY(1)C2 364 0.005170954 β 1.269175369 Hartree
78 RY(2)C2 365 0.004486225 β 1.222803732 Hartree
79 RY(3)C2 366 0.001136628 β 0.814541153 Hartree
80 RY(4)C2 367 0.000664059 β 1.920326607 Hartree
81 RY(5)C2 368 0.000449475 β 1.805785971 Hartree
82 RY(6)C2 369 0.000323106 β 1.045876807 Hartree
83 RY(7)C2 370 0.000143617 β 2.529660993 Hartree
84 RY(8)C2 371 0.000130979 β 3.205389034 Hartree
85 RY(9)C2 372 0.000049195 β 2.634083362 Hartree
86 RY(10)C2 373 0.000030368 β 2.932449577 Hartree
87 RY(1)C3 374 0.004743538 β 1.258472465 Hartree
88 RY(2)C3 375 0.002275497 β 0.794142773 Hartree
89 RY(3)C3 376 0.000721500 β 1.294174808 Hartree
90 RY(4)C3 377 0.000488553 β 1.316310154 Hartree
91 RY(5)C3 378 0.000185839 β 1.078574497 Hartree
92 RY(6)C3 379 0.000080817 β 2.445244428 Hartree
93 RY(7)C3 380 0.000036663 β 3.773346751 Hartree
94 RY(8)C3 381 0.000013824 β 1.787844816 Hartree
95 RY(9)C3 382 0.000007759 β 2.434307517 Hartree
96 RY(10)C3 383 0.000001111 β 2.389470919 Hartree
97 RY(1)C4 384 0.004651465 β 1.265840852 Hartree
98 RY(2)C4 385 0.002448873 β 0.719282446 Hartree
99 RY(3)C4 386 0.000604028 β 1.939702749 Hartree
100 RY(4)C4 387 0.000386574 β 0.711689188 Hartree
101 RY(5)C4 388 0.000140827 β 1.136751198 Hartree
102 RY(6)C4 389 0.000115014 β 2.234961757 Hartree
103 RY(7)C4 390 0.000043975 β 4.211588179 Hartree
104 RY(8)C4 391 0.000002932 β 1.801052775 Hartree
105 RY(9)C4 392 0.000002569 β 2.072169188 Hartree
106 RY(10)C4 393 0.000000343 β 2.327154188 Hartree
107 RY(1)C5 394 0.004552384 β 1.269625152 Hartree
108 RY(2)C5 395 0.002205801 β 0.716322171 Hartree
109 RY(3)C5 396 0.000626908 β 1.938352833 Hartree
110 RY(4)C5 397 0.000479451 β 0.699909749 Hartree
111 RY(5)C5 398 0.000120551 β 2.343578775 Hartree
112 RY(6)C5 399 0.000105533 β 1.014897104 Hartree
113 RY(7)C5 400 0.000039055 β 4.204487333 Hartree
114 RY(8)C5 401 0.000003563 β 2.151681248 Hartree
115 RY(9)C5 402 0.000000214 β 2.328518767 Hartree
116 RY(10)C5 403 0.000000879 β 1.717439089 Hartree
117 RY(1)C6 404 0.004687181 β 1.266184240 Hartree
118 RY(2)C6 405 0.002468036 β 0.720269873 Hartree
119 RY(3)C6 406 0.000608670 β 1.907163208 Hartree
120 RY(4)C6 407 0.000397150 β 0.738662248 Hartree
121 RY(5)C6 408 0.000156633 β 1.060614304 Hartree
122 RY(6)C6 409 0.000115785 β 2.306842167 Hartree
123 RY(7)C6 410 0.000045313 β 4.216249478 Hartree
124 RY(8)C6 411 0.000004342 β 1.770649251 Hartree
125 RY(9)C6 412 0.000002578 β 2.133268109 Hartree
126 RY(10)C6 413 0.000000327 β 2.308016372 Hartree
127 RY(1)C7 414 0.004826806 β 1.255469005 Hartree
128 RY(2)C7 415 0.002264708 β 0.799371184 Hartree
129 RY(3)C7 416 0.001543621 β 0.713679988 Hartree
130 RY(4)C7 417 0.000621368 β 1.929537190 Hartree
131 RY(5)C7 418 0.000218062 β 1.107278800 Hartree
132 RY(6)C7 419 0.000081119 β 2.423201754 Hartree
133 RY(7)C7 420 0.000038035 β 2.898119180 Hartree
134 RY(8)C7 421 0.000034146 β 2.751161938 Hartree
135 RY(9)C7 422 0.000012017 β 2.341084862 Hartree
136 RY(10)C7 423 0.000005634 β 2.439588542 Hartree
137 RY(1)H8 424 0.001269075 β 0.597271502 Hartree
138 RY(1)H9 425 0.000774557 β 0.579047503 Hartree
139 RY(1)H10 426 0.000749134 β 0.578368656 Hartree
140 RY(1)H11 427 0.000769416 β 0.578601912 Hartree
141 RY(1)H12 428 0.001017317 β 0.589165785 Hartree
142 RY(1)H13 429 0.000707422 β 0.628794687 Hartree
143 RY(1)H14 430 0.000803959 β 0.625717878 Hartree
144 RY(1)Cl15 431 0.001297759 β 0.631363413 Hartree
145 RY(2)Cl15 432 0.000161751 β 0.819359079 Hartree
146 RY(3)Cl15 433 0.000154422 β 0.884285850 Hartree
147 RY(4)Cl15 434 0.000096155 β 0.658109811 Hartree
148 RY(5)Cl15 435 0.000033173 β 0.687241944 Hartree
149 RY(6)Cl15 436 0.000006832 β 0.838388900 Hartree
150 RY(7)Cl15 437 0.000003126 β 0.765933738 Hartree
151 RY(8)Cl15 438 0.000001860 β 0.933863919 Hartree
152 RY(9)Cl15 439 0.000000030 β 4.242156655 Hartree
153 RY(10)Cl15 440 0.000000417 β 0.977887928 Hartree
154 RY(1)N16 441 0.003734186 β 0.854151917 Hartree
155 RY(2)N16 442 0.003549191 β 0.991292665 Hartree
156 RY(3)N16 443 0.000869283 β 1.270485091 Hartree
157 RY(4)N16 444 0.000464427 β 0.899822891 Hartree
158 RY(5)N16 445 0.000019440 β 2.012912421 Hartree
159 RY(6)N16 446 0.000014667 β 2.378251610 Hartree
160 RY(7)N16 447 0.000007743 β 3.479323295 Hartree
161 RY(8)N16 448 0.000001992 β 2.067598776 Hartree
162 RY(9)N16 449 0.000002965 β 2.025515619 Hartree
163 RY(10)N16 450 0.000001320 β 2.135561581 Hartree
164 RY(1)N17 451 0.016124870 β 1.165135836 Hartree
165 RY(2)N17 452 0.008986177 β 2.216444858 Hartree
166 RY(3)N17 453 0.007185269 β 2.221605987 Hartree
167 RY(4)N17 454 0.000691798 β 3.869681652 Hartree
168 RY(5)N17 455 0.000541157 β 1.023307484 Hartree
169 RY(6)N17 456 0.000071557 β 1.049828086 Hartree
170 RY(7)N17 457 0.000023689 β 1.031050876 Hartree
171 RY(8)N17 458 0.000005658 β 2.149471697 Hartree
172 RY(9)N17 459 0.000002076 β 1.715982369 Hartree
173 RY(10)N17 460 0.000000757 β 2.110003905 Hartree
174 RY(1)N18 461 0.005047209 β 0.813421811 Hartree
175 RY(2)N18 462 0.004766794 β 0.839726416 Hartree
176 RY(3)N18 463 0.000450861 β 1.242660297 Hartree
177 RY(4)N18 464 0.000015401 β 1.549139279 Hartree
178 RY(5)N18 465 0.000008285 β 1.913976706 Hartree
179 RY(6)N18 466 0.000002278 β 2.307086991 Hartree
180 RY(7)N18 467 0.000001173 β 2.692487322 Hartree
181 RY(8)N18 468 0.000000057 β 2.110256793 Hartree
182 RY(9)N18 469 0.000000530 β 2.109673041 Hartree
183 RY(10)N18 470 0.000000167 β 1.945530851 Hartree

Quote

CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION.