JOB |
Atomic coordinates [Å]
| 33 |
|
|
|
| /CASSCF_NEVPT2/LS/ECLIPSED Cr(ind)2_EC_ls |
|
|
|
| Cr |
0.544756 |
0.556563 |
0.401463 |
| C |
-0.427714 |
0.246088 |
2.274263 |
| C |
0.956446 |
0.559848 |
2.469247 |
| C |
1.737280 |
-0.464994 |
1.842470 |
| C |
0.840373 |
-1.446695 |
1.307314 |
| C |
1.049379 |
-2.607406 |
0.520374 |
| H |
2.058407 |
-2.941223 |
0.306583 |
| C |
-0.035454 |
-3.297245 |
0.042339 |
| H |
0.115892 |
-4.186747 |
-0.557970 |
| C |
-1.359451 |
-2.862936 |
0.307977 |
| H |
-2.190023 |
-3.430651 |
-0.094995 |
| C |
-1.603595 |
-1.737040 |
1.052278 |
| H |
-2.618270 |
-1.407143 |
1.244465 |
| C |
-0.509856 |
-1.003250 |
1.577356 |
| C |
-0.358346 |
2.201454 |
-0.609202 |
| C |
1.019626 |
2.476360 |
-0.328935 |
| C |
1.816074 |
1.508153 |
-1.022227 |
| C |
0.938593 |
0.666618 |
-1.780666 |
| C |
1.164747 |
-0.490665 |
-2.568118 |
| H |
2.178162 |
-0.824584 |
-2.759999 |
| C |
0.090878 |
-1.171774 |
-3.081973 |
| H |
0.255380 |
-2.055991 |
-3.686652 |
| C |
-1.239123 |
-0.748901 |
-2.828284 |
| H |
-2.061014 |
-1.319636 |
-3.244522 |
| C |
-1.500149 |
0.357052 |
-2.060166 |
| H |
-2.519631 |
0.669425 |
-1.864306 |
| C |
-0.417749 |
1.098436 |
-1.522680 |
| H |
-1.265815 |
0.834782 |
2.615572 |
| H |
-1.205764 |
2.746821 |
-0.222028 |
| H |
1.342992 |
1.400132 |
3.024248 |
| H |
1.393592 |
3.293049 |
0.268296 |
| H |
2.815278 |
-0.506521 |
1.802909 |
| H |
2.893139 |
1.438951 |
-0.998992 |
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Cr1 |
C18 |
2.220114 |
| Cr1 |
C14 |
2.219898 |
| Cr1 |
C27 |
2.218641 |
| Cr1 |
C5 |
2.218332 |
| Cr1 |
C2 |
2.132949 |
| Cr1 |
C17 |
2.132760 |
| Cr1 |
C15 |
2.131362 |
| Cr1 |
C4 |
2.131242 |
| Cr1 |
C3 |
2.108371 |
| Cr1 |
C16 |
2.108223 |
| C2 |
C14 |
1.432924 |
| C2 |
C3 |
1.432607 |
| C2 |
H28 |
1.079567 |
| C3 |
C4 |
1.432778 |
| C3 |
H30 |
1.078666 |
| C4 |
C5 |
1.433377 |
| C4 |
H32 |
1.079523 |
| C5 |
C14 |
1.446611 |
| C5 |
C6 |
1.417818 |
| C6 |
C8 |
1.371590 |
| C6 |
H7 |
1.084102 |
| C8 |
C10 |
1.418505 |
| C8 |
H9 |
1.083739 |
| C10 |
C12 |
1.371580 |
| C10 |
H11 |
1.083760 |
| C12 |
C14 |
1.417893 |
| C12 |
H13 |
1.084128 |
| C15 |
C27 |
1.433394 |
| C15 |
C16 |
1.432805 |
| C15 |
H29 |
1.079558 |
| C16 |
C17 |
1.432623 |
| C16 |
H31 |
1.078664 |
| C17 |
C18 |
1.432963 |
| C17 |
H33 |
1.079536 |
| C18 |
C27 |
1.446612 |
| C18 |
C19 |
1.417932 |
| C19 |
C21 |
1.371551 |
| C19 |
H20 |
1.084126 |
| C21 |
C23 |
1.418479 |
| C21 |
H22 |
1.083761 |
| C23 |
C25 |
1.371595 |
| C23 |
H24 |
1.083742 |
| C25 |
C27 |
1.417791 |
| C25 |
H26 |
1.084104 |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
-2.76361 |
2.82631 |
0.06270 |
| y |
-6.04525 |
6.19092 |
0.14567 |
| z |
-4.20109 |
4.29665 |
0.09556 |
| μ [Debye] |
|
|
0.47062 |
Wave function specification
|
|
| Number of closed shell electrons |
142 |
| Number of electrons in active shells |
4 |
| Number of internal orbitals |
71 |
| Number of active orbitals |
5 |
| Number of external orbitals |
742 |
| 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 |
23 |
| Inactive orbitals |
71 |
| Active orbitals |
5 |
| External orbitals |
742 |
| Deleted orbitals |
0 |
| Total number of orbitals |
818 |
Final results CASSCF
/ SC-NEVPT2
| Root |
Multiplicity |
CASSCF (au) |
∆E (eV) |
∆E (cm-1) |
NEVPT2 (au) |
∆E (eV) |
∆E (cm-1) |
