JOB |
RASSCF
Wave function specification
|
|
| Number of closed shell electrons |
76 |
| Number of electrons in active shells |
12 |
| Max number of holes in RAS1 space |
0 |
| Max nr of electrons in RAS3 space |
0 |
| Number of inactive orbitals |
38 |
| Number of active orbitals |
12 |
| Number of secondary orbitals |
383 |
| Spin quantum number |
0.0 |
| State symmetry |
1 |
| Total molecular charge |
0.00 |
Orbital specifications
|
|
| Symmetry species |
1 |
|
a |
| Frozen orbitals |
0 |
| Inactive orbitals |
38 |
| Active orbitals |
12 |
| RAS1 orbitals |
0 |
| RAS2 orbitals |
12 |
| RAS3 orbitals |
0 |
| Secondary orbitals |
383 |
| Deleted orbitals |
0 |
| Number of basis functions |
433 |
CI expansion specifications
|
|
| Number of determinants |
427350 |
| Number of root(s) required |
3 |
| CI roots used / Weights |
|
| Highest root included in the CI |
3 |
| Root passed to geometry opt. |
3 |
Energies
| Root |
Total energy (au) |
∆E (eV) |
∆E (cm-1) |
| 1 |
-578.348903 |
0.00 |
0 |
| 2 |
-578.315326 |
0.91 |
7369 |
| 3 |
-578.229742 |
3.24 |
26152 |
Wave functions / Weights of the most important CSFs
| Conf |
111111111111 |
Roots |
| 1 |
2 |
3 |
Natural Occupation numbers
Electrostatic moments
Charge
Dipole moment [Debye]
Quadrupole moment [Debye**Ang]
CASPT2
Wave function specification
|
|
| Number of closed shell electrons |
50 |
| Number of electrons in active shells |
12 |
| Max number of holes in RAS1 space |
0 |
| Max nr of electrons in RAS3 space |
0 |
| Number of inactive orbitals |
25 |
| Number of active orbitals |
12 |
| Number of secondary orbitals |
383 |
| Spin quantum number |
0.0 |
| State symmetry |
1 |
| Total molecular charge |
0.00 |
Orbital specifications
|
|
| Symmetry species |
1 |
|
a |
| Frozen orbitals |
13 |
| Inactive orbitals |
25 |
| Active orbitals |
12 |
| Secondary orbitals |
383 |
| Deleted orbitals |
0 |
| Number of basis functions |
433 |
Electrostatic moments
Charge
Dipole moment [Debye]
Quadrupole moment [Debye**Ang]
Single-State CASPT2
| Root |
Total energy (au) |
∆E (eV) |
∆E (cm-1) |
Ref. Weight |
| 1 |
-580.3872855997 |
0.00 |
0 |
0.61237 |
| 2 |
-580.4000050337 |
-0.35 |
-2792 |
0.60300 |
| 3 |
-580.2983321644 |
2.42 |
19523 |
0.60208 |
MCLR
Wave function specification
|
|
| Number of closed shell electrons |
76 |
| Number of electrons in active shells |
12 |
| Max number of holes in RAS1 space |
0 |
| Max nr of electrons in RAS3 space |
0 |
| Number of inactive orbitals |
38 |
| Number of active orbitals |
12 |
| Number of secondary orbitals |
383 |
| Spin quantum number |
0.0 |
| State symmetry |
1 |
| Total molecular charge |
0.00 |
Electrostatic moments
Charge
Dipole moment [Debye]
Quadrupole moment [Debye**Ang]
CASPT2
Wave function specification
|
|
| Number of closed shell electrons |
50 |
| Number of electrons in active shells |
12 |
| Max number of holes in RAS1 space |
0 |
| Max nr of electrons in RAS3 space |
0 |
| Number of inactive orbitals |
25 |
| Number of active orbitals |
12 |
| Number of secondary orbitals |
383 |
| Spin quantum number |
0.0 |
| State symmetry |
1 |
| Total molecular charge |
0.00 |
Orbital specifications
|
|
| Symmetry species |
1 |
|
a |
| Frozen orbitals |
13 |
| Inactive orbitals |
25 |
| Active orbitals |
12 |
| Secondary orbitals |
383 |
| Deleted orbitals |
0 |
| Number of basis functions |
433 |
Electrostatic moments
Charge
Dipole moment [Debye]
Quadrupole moment [Debye**Ang]
Single-State CASPT2
| Root |
Total energy (au) |
∆E (eV) |
∆E (cm-1) |
Ref. Weight |
| 1 |
-580.3872855997 |
0.00 |
0 |
0.61237 |
| 2 |
-580.4000050337 |
-0.35 |
-2792 |
0.60300 |
| 3 |
-580.2983321644 |
2.42 |
19523 |
0.60208 |
MCLR
Wave function specification
|
|
| Number of closed shell electrons |
76 |
| Number of electrons in active shells |
12 |
| Max number of holes in RAS1 space |
0 |
| Max nr of electrons in RAS3 space |
0 |
| Number of inactive orbitals |
38 |
| Number of active orbitals |
12 |
| Number of secondary orbitals |
383 |
| Spin quantum number |
0.0 |
| State symmetry |
1 |
| Total molecular charge |
0.00 |
Electrostatic moments
Charge
Dipole moment [Debye]
Quadrupole moment [Debye**Ang]
CASPT2
Wave function specification
|
|
| Number of closed shell electrons |
50 |
| Number of electrons in active shells |
12 |
| Max number of holes in RAS1 space |
0 |
| Max nr of electrons in RAS3 space |
0 |
| Number of inactive orbitals |
25 |
| Number of active orbitals |
12 |
| Number of secondary orbitals |
383 |
| Spin quantum number |
0.0 |
| State symmetry |
1 |
| Total molecular charge |
0.00 |
Orbital specifications
|
|
| Symmetry species |
1 |
|
a |
| Frozen orbitals |
13 |
| Inactive orbitals |
25 |
| Active orbitals |
12 |
| Secondary orbitals |
383 |
| Deleted orbitals |
0 |
| Number of basis functions |
433 |
Electrostatic moments
Charge
Dipole moment [Debye]
Quadrupole moment [Debye**Ang]
Single-State CASPT2
| Root |
Total energy (au) |
∆E (eV) |
∆E (cm-1) |
Ref. Weight |
| 1 |
-580.3872855997 |
0.00 |
0 |
0.61237 |
| 2 |
-580.4000050337 |
-0.35 |
-2792 |
0.60300 |
| 3 |
-580.2983321644 |
2.42 |
19523 |
0.60208 |
MCLR
Wave function specification
|
|
| Number of closed shell electrons |
76 |
| Number of electrons in active shells |
12 |
| Max number of holes in RAS1 space |
0 |
| Max nr of electrons in RAS3 space |
0 |
| Number of inactive orbitals |
38 |
| Number of active orbitals |
12 |
| Number of secondary orbitals |
383 |
| Spin quantum number |
0.0 |
| State symmetry |
1 |
| Total molecular charge |
0.00 |
