JOB |
Atomic coordinates [Å]
| 39 |
|
|
|
| /CASSCF_NEVPT2/LS/ECLIPSED Cr(2-Me_ind)2_EC_ls |
|
|
|
| Cr |
0.553931 |
0.556572 |
0.396815 |
| C |
-0.446556 |
0.270581 |
2.257399 |
| C |
0.937974 |
0.577725 |
2.480291 |
| C |
1.706086 |
-0.468354 |
1.866059 |
| C |
0.808847 |
-1.443297 |
1.319890 |
| C |
1.015236 |
-2.609049 |
0.541177 |
| H |
2.023052 |
-2.956873 |
0.344332 |
| C |
-0.071241 |
-3.287811 |
0.049117 |
| H |
0.078271 |
-4.182049 |
-0.544611 |
| C |
-1.392667 |
-2.834698 |
0.290799 |
| H |
-2.224378 |
-3.392815 |
-0.123130 |
| C |
-1.633418 |
-1.700621 |
1.025110 |
| H |
-2.646615 |
-1.355608 |
1.197948 |
| C |
-0.539057 |
-0.980591 |
1.565581 |
| C |
-0.308172 |
2.202151 |
-0.644844 |
| C |
1.067468 |
2.476161 |
-0.337876 |
| C |
1.855617 |
1.484400 |
-1.013235 |
| C |
0.985543 |
0.641244 |
-1.777906 |
| C |
1.211987 |
-0.527944 |
-2.546098 |
| H |
2.224654 |
-0.875425 |
-2.717071 |
| C |
0.138910 |
-1.204217 |
-3.069904 |
| H |
0.303951 |
-2.097531 |
-3.660945 |
| C |
-1.189660 |
-0.765020 |
-2.842279 |
| H |
-2.011169 |
-1.332440 |
-3.263805 |
| C |
-1.450852 |
0.352971 |
-2.090491 |
| H |
-2.470125 |
0.677150 |
-1.913241 |
| C |
-0.369633 |
1.090070 |
-1.546811 |
| C |
1.472122 |
1.676783 |
3.342544 |
| H |
1.549334 |
1.347870 |
4.385010 |
| H |
2.467609 |
1.986317 |
3.018134 |
| H |
0.819502 |
2.551696 |
3.318515 |
| C |
1.588596 |
3.671966 |
0.393661 |
| H |
2.544331 |
3.456041 |
0.875187 |
| H |
1.745075 |
4.509305 |
-0.295732 |
| H |
0.887544 |
4.002427 |
1.162688 |
| H |
-1.154799 |
2.763583 |
-0.276646 |
| H |
2.932438 |
1.406042 |
-0.969812 |
| H |
2.785074 |
-0.522566 |
1.846223 |
| H |
-1.281178 |
0.874373 |
2.583608 |
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Cr1 |
C14 |
2.218898 |
| Cr1 |
C18 |
2.218754 |
| Cr1 |
C5 |
2.217324 |
| Cr1 |
C27 |
2.217041 |
| Cr1 |
C2 |
2.131792 |
| Cr1 |
C17 |
2.131547 |
| Cr1 |
C4 |
2.129932 |
| Cr1 |
C15 |
2.129837 |
| Cr1 |
C3 |
2.118681 |
| Cr1 |
C16 |
2.118564 |
| C2 |
C3 |
1.435598 |
| C2 |
C14 |
1.432690 |
| C2 |
H39 |
1.080542 |
| C3 |
C28 |
1.495568 |
| C3 |
C4 |
1.435813 |
| C4 |
C5 |
1.433127 |
| C4 |
H38 |
1.080531 |
| C5 |
C14 |
1.446135 |
| C5 |
C6 |
1.417028 |
| C6 |
C8 |
1.372324 |
| C6 |
H7 |
1.084169 |
| C8 |
C10 |
1.417705 |
| C8 |
H9 |
1.083757 |
| C10 |
C12 |
1.372335 |
| C10 |
H11 |
1.083778 |
| C12 |
C14 |
1.417102 |
| C12 |
H13 |
1.084193 |
| C15 |
C16 |
1.435861 |
| C15 |
C27 |
1.433194 |
| C15 |
H36 |
1.080534 |
| C16 |
C32 |
1.495550 |
| C16 |
C17 |
1.435576 |
| C17 |
C18 |
1.432712 |
| C17 |
H37 |
1.080541 |
| C18 |
C27 |
1.446151 |
| C18 |
C19 |
1.417179 |
| C19 |
C21 |
1.372302 |
| C19 |
H20 |
1.084191 |
| C21 |
C23 |
1.417676 |
| C21 |
H22 |
1.083779 |
| C23 |
C25 |
1.372338 |
| C23 |
H24 |
1.083756 |
| C25 |
C27 |
1.417017 |
| C25 |
H26 |
1.084171 |
| C28 |
H29 |
1.095847 |
| C28 |
H30 |
1.091809 |
| C28 |
H31 |
1.091771 |
| C32 |
H34 |
1.095849 |
| C32 |
H35 |
1.091825 |
| C32 |
H33 |
1.091751 |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
1.64499 |
-1.46127 |
0.18371 |
| y |
3.53858 |
-3.12930 |
0.40929 |
| z |
2.46665 |
-2.18764 |
0.27900 |
| μ [Debye] |
|
|
1.34285 |
Wave function specification
|
|
| Number of closed shell electrons |
158 |
| Number of electrons in active shells |
4 |
| Number of internal orbitals |
79 |
| Number of active orbitals |
5 |
| Number of external orbitals |
852 |
| Spin quantum number |
2 1 0 |
| Total molecular charge |
0 |
CI expansion specifications
Block :
|
|
| Multiplicity |
|
| Number of determinants |
|
| Number of root(s) required |
|
| CI roots used/Weights |
|
Wave functions / Weights of the most important CSFs
Multiplicity :
Block: 1 , multiplicity: 5
Block: 2 , multiplicity: 3
| Conf |
|
Roots |
| 0 |
1 |
2 |
3 |
4 |
5 |
6 |
7 |
8 |
9 |
10 |
11 |
12 |
13 |
14 |
15 |
16 |
17 |
18 |
19 |
20 |
21 |
22 |
23 |
24 |
25 |
26 |
27 |
28 |
29 |
30 |
31 |
32 |
33 |
34 |
35 |
36 |
37 |
38 |
39 |
40 |
41 |
42 |
43 |
44 |
Block: 3 , multiplicity: 1
| Conf |
|
Roots |
| 0 |
1 |
2 |
3 |
4 |
5 |
6 |
7 |
8 |
9 |
10 |
11 |
12 |
13 |
14 |
15 |
16 |
17 |
18 |
19 |
20 |
21 |
22 |
23 |
24 |
25 |
26 |
27 |
28 |
29 |
30 |
31 |
32 |
33 |
34 |
35 |
36 |
37 |
38 |
39 |
40 |
41 |
42 |
43 |
44 |
45 |
46 |
47 |
48 |
49 |
Orbital specifications
/ SC-NEVPT2
|
|
| Frozen orbitals |
25 |
| Inactive orbitals |
79 |
| Active orbitals |
5 |
| External orbitals |
852 |
| Deleted orbitals |
0 |
| Total number of orbitals |
936 |
Final results CASSCF
/ SC-NEVPT2
| Root |
Multiplicity |
CASSCF (au) |
∆E (eV) |
∆E (cm-1) |
NEVPT2 (au) |
∆E (eV) |
∆E (cm-1) |
