GENERAL INFO
| Title: | Sample title |
| Program: | Molcas 8.0 - service pack 1 |
| Author: | Test author |
| Formula: | C 9 H 10 N 2 |
| Calculation type: | Single point |
| Method: | CASSCF CASPT2 RASSI |
MOLECULAR INFO
Symmetry
Character Table for C1
| Charge | 0.000 |
| Multiplicity | 1 |
Integrals
| Multipole Moment integrals up to order 2 |
| Kinetic Energy integrals |
| Nuclear Attraction integrals (point charge) |
| One-Electron Hamiltonian integrals |
| Relativistic Douglas-Kroll-Hess integrals: |
| - Parametrization : EXP |
| - DKH order of Hamiltonian: 2 |
| - DKH order of Properties : 0 |
| - multipole moment operators |
| - electric potential operators |
| - contact operators |
| Atomic mean-field integrals |
| Cholesky decomposed two-electron repulsion integrals |
| - CD Threshold: 0.10E-03 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C8 | 1.164801 |
| C2 | C3 | 1.417755 |
| C2 | C5 | 1.417754 |
| C2 | N13 | 1.378279 |
| C3 | C4 | 1.385584 |
| C3 | H10 | 1.082944 |
| C4 | C7 | 1.405805 |
| C4 | H9 | 1.085663 |
| C5 | C6 | 1.385588 |
| C5 | H12 | 1.082949 |
| C6 | C7 | 1.405799 |
| C6 | H11 | 1.085663 |
| C7 | C8 | 1.428976 |
| N13 | C18 | 1.453945 |
| N13 | C14 | 1.453930 |
| C14 | H17 | 1.100046 |
| C14 | H16 | 1.097623 |
| C14 | H15 | 1.090988 |
| C18 | H21 | 1.100014 |
| C18 | H19 | 1.097659 |
| C18 | H20 | 1.090984 |
JOB |
CASSCF
Wave function specification
| Number of closed shell electrons | 72 |
| Number of electrons in active shells | 6 |
| Max number of holes in RAS1 space | 0 |
| Max nr of electrons in RAS3 space | 0 |
| Number of inactive orbitals | 36 |
| Number of active orbitals | 6 |
| Number of secondary orbitals | 428 |
| Spin quantum number | 0.0 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
CI expansion specifications
| Number of determinants | 210 | ||||||||||
| Number of root(s) required | 5 | ||||||||||
| CI roots used / Weights |
|
||||||||||
| Highest root included in the CI | 5 | ||||||||||
| Root passed to geometry opt. | 5 | ||||||||||
Energies
| Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) |
| 1 | -455.940513 | 0.00 | 0 |
| 2 | -455.704327 | 6.43 | 51836 |
| 3 | -455.654488 | 7.78 | 62774 |
| 4 | -455.650330 | 7.90 | 63686 |
| 5 | -455.627865 | 8.51 | 68617 |
Wave functions / Weights of the most important CSFs
| Conf | 111111 | Roots | ||||
|---|---|---|---|---|---|---|
| 1 | 2 | 3 | 4 | 5 | ||
Natural Occupation numbers
Active orbitals
| Symmetry 1 | Roots | ||||
|---|---|---|---|---|---|
| 1 | 2 | 3 | 4 | 5 | |
| 37a | 1.986658 | 1.942501 | 1.966118 | 1.971281 | 1.984850 |
| 38a | 1.936701 | 1.937114 | 1.833682 | 1.861827 | 1.123391 |
| 39a | 1.950122 | 1.004508 | 1.117005 | 1.117062 | 1.858688 |
| 40a | 0.050955 | 0.052874 | 0.879414 | 0.156886 | 0.877248 |
| 41a | 0.063571 | 0.063072 | 0.166917 | 0.885618 | 0.138695 |
| 42a | 0.011992 | 0.999931 | 0.036863 | 0.007326 | 0.017128 |
Electrostatic moments
Charge
| 0.000 |
Dipole moment [Debye]
| Roots | |||||
|---|---|---|---|---|---|
| 1 | 2 | 3 | 4 | 5 | |
Quadrupole moment [Debye**Ang]
| Roots | |||||
|---|---|---|---|---|---|
| 1 | 2 | 3 | 4 | 5 | |
Population analysis
LoProp Charges
Mulliken atomic charges
CASPT2
Wave function specification
| Number of closed shell electrons | 50 |
| Number of electrons in active shells | 6 |
| 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 | 6 |
| Number of secondary orbitals | 428 |
| Spin quantum number | 0.0 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
Electrostatic moments
Charge
| 0.000 |
Dipole moment [Debye]
| Roots | |||||
|---|---|---|---|---|---|
| 1 | 2 | 3 | 4 | 5 | |
Quadrupole moment [Debye**Ang]
| Roots | |||||
|---|---|---|---|---|---|
| 1 | 2 | 3 | 4 | 5 | |
Population analysis
Mulliken atomic charges
Single-State CASPT2
| Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) | Ref. Weight |
|---|---|---|---|---|
| 1 | -457.7305533095 | 0.00 | 0 | 0.63488 |
| 2 | -457.5615755941 | 4.60 | 37086 | 0.60363 |
| 3 | -457.5000664897 | 6.27 | 50586 | 0.60925 |
| 4 | -457.4646047035 | 7.24 | 58369 | 0.62581 |
| 5 | -457.4468619691 | 7.72 | 62263 | 0.62445 |
HZERO
| Type | Value |
|---|---|
| H(0): | STANDARD IPEA |
| Imaginary level shift: | 0.15000000 |
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