JOB |
Atomic coordinates [Å]
| 39 |
|
|
|
| /CASSCF_NEVPT2/LS/ECLIPSED Cr(7-Me_ind)2_EC_ls |
|
|
|
| Cr |
0.511683 |
0.564015 |
0.399405 |
| C |
-0.462884 |
0.239339 |
2.268486 |
| C |
0.912122 |
0.592035 |
2.467364 |
| C |
1.722987 |
-0.416444 |
1.853497 |
| C |
0.857084 |
-1.426063 |
1.320885 |
| C |
1.105066 |
-2.585972 |
0.544975 |
| H |
2.123081 |
-2.896110 |
0.339739 |
| C |
0.037638 |
-3.300270 |
0.066248 |
| C |
-1.297023 |
-2.897805 |
0.323911 |
| C |
-1.594419 |
-1.777373 |
1.062986 |
| C |
-0.504947 |
-1.016752 |
1.576744 |
| C |
-0.347357 |
2.213413 |
-0.651685 |
| C |
1.032769 |
2.460294 |
-0.356251 |
| C |
1.815603 |
1.462287 |
-1.022465 |
| C |
0.928043 |
0.626745 |
-1.777115 |
| C |
1.138307 |
-0.550466 |
-2.537904 |
| H |
2.144371 |
-0.915140 |
-2.709515 |
| C |
0.050184 |
-1.211112 |
-3.046290 |
| C |
-1.269643 |
-0.745447 |
-2.820406 |
| C |
-1.531238 |
0.385799 |
-2.084326 |
| C |
-0.419451 |
1.094193 |
-1.544771 |
| H |
-1.315790 |
0.805411 |
2.609949 |
| H |
-1.183469 |
2.790153 |
-0.287201 |
| H |
1.273162 |
1.447231 |
3.016890 |
| H |
1.417089 |
3.278016 |
0.233092 |
| H |
2.801885 |
-0.428628 |
1.818238 |
| H |
2.890491 |
1.369466 |
-0.986100 |
| H |
0.193335 |
-2.113862 |
-3.628788 |
| H |
0.209539 |
-4.189335 |
-0.529444 |
| H |
-2.099962 |
-1.303942 |
-3.239815 |
| C |
-2.922269 |
0.897302 |
-1.858521 |
| H |
-3.114505 |
1.055034 |
-0.793032 |
| H |
-3.068607 |
1.862726 |
-2.354101 |
| H |
-3.666275 |
0.198144 |
-2.242739 |
| C |
-3.003021 |
-1.354711 |
1.353438 |
| H |
-3.170056 |
-0.315581 |
1.054775 |
| H |
-3.719665 |
-1.983866 |
0.823742 |
| H |
-3.216709 |
-1.416351 |
2.425570 |
| H |
-2.109628 |
-3.492405 |
-0.080203 |
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Cr1 |
C5 |
2.220099 |
| Cr1 |
C21 |
2.219892 |
| Cr1 |
C11 |
2.217766 |
| Cr1 |
C15 |
2.216874 |
| Cr1 |
C12 |
2.136177 |
| Cr1 |
C2 |
2.132759 |
| Cr1 |
C4 |
2.131418 |
| Cr1 |
C14 |
2.128101 |
| Cr1 |
C13 |
2.106756 |
| Cr1 |
C3 |
2.106559 |
| C2 |
C11 |
1.434587 |
| C2 |
C3 |
1.433384 |
| C2 |
H22 |
1.079112 |
| C3 |
C4 |
1.432259 |
| C3 |
H24 |
1.078744 |
| C4 |
C5 |
1.432758 |
| C4 |
H26 |
1.079543 |
| C5 |
C11 |
1.445036 |
| C5 |
C6 |
1.417364 |
| C6 |
C8 |
1.370695 |
| C6 |
H7 |
1.083818 |
| C8 |
C9 |
1.417635 |
| C8 |
H29 |
1.083898 |
| C9 |
C10 |
1.374789 |
| C9 |
H39 |
1.084981 |
| C10 |
C35 |
1.499055 |
| C10 |
C11 |
1.424584 |
| C12 |
C21 |
1.433685 |
| C12 |
C13 |
1.432822 |
| C12 |
H23 |
1.079148 |
| C13 |
C14 |
1.432721 |
| C13 |
H25 |
1.078748 |
| C14 |
C15 |
1.433663 |
| C14 |
H27 |
1.079501 |
| C15 |
C21 |
1.445071 |
| C15 |
C16 |
1.417334 |
| C16 |
C18 |
1.370737 |
| C16 |
H17 |
1.083791 |
| C18 |
C19 |
1.417678 |
| C18 |
H28 |
1.083861 |
| C19 |
C20 |
1.374759 |
| C19 |
H30 |
1.085012 |
| C20 |
C31 |
1.499197 |
| C20 |
C21 |
1.424434 |
| C31 |
H33 |
1.095015 |
| C31 |
H32 |
1.094121 |
| C31 |
H34 |
1.090867 |
| C35 |
H38 |
1.094956 |
| C35 |
H36 |
1.094025 |
| C35 |
H37 |
1.090868 |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
-13.31715 |
13.15186 |
-0.16529 |
| y |
-5.22360 |
5.43338 |
0.20978 |
| z |
-3.95282 |
4.07671 |
0.12389 |
| μ [Debye] |
|
|
0.74833 |
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) |
