GENERAL INFO
| Title: | pt2_9e13o_1D |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314900 |
| Program: | Molcas 23.02 - 251-g879886393 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C6H18B3U |
| Calculation type: | Single point |
| Method: | CASSCF CASPT2 |
MOLECULAR INFO
Symmetry
Character Table for C1
| Charge | 0.000 |
| Multiplicity | 2 |
Integrals
| Multipole Moment integrals up to order 2 |
| Kinetic Energy integrals |
| Nuclear Attraction integrals (point charge) |
| One-Electron Hamiltonian integrals |
| Velocity 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 |
| Orbital angular momentum around (-0.2831 0.0010 -0.0225 ) |
| Velocity quadrupole around (-0.2831 0.0010 -0.0225 ) |
| Atomic mean-field integrals |
| Cholesky decomposed two-electron repulsion integrals |
| - CD Threshold: 0.10E-03 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| U1 | B9 | 2.509261 |
| U1 | B8 | 2.509007 |
| U1 | B10 | 2.508716 |
| C2 | C7 | 1.400343 |
| C2 | C3 | 1.395056 |
| C2 | H26 | 1.082483 |
| C3 | C4 | 1.400019 |
| C3 | H27 | 1.082546 |
| C4 | C5 | 1.395224 |
| C4 | H28 | 1.082482 |
| C5 | C6 | 1.400036 |
| C5 | H23 | 1.082552 |
| C6 | C7 | 1.395257 |
| C6 | H24 | 1.082408 |
| C7 | H25 | 1.082544 |
| B8 | H15 | 1.250520 |
| B8 | H17 | 1.249871 |
| B8 | H16 | 1.244389 |
| B8 | H18 | 1.194690 |
| B9 | H11 | 1.250467 |
| B9 | H14 | 1.249685 |
| B9 | H12 | 1.244401 |
| B9 | H13 | 1.194704 |
| B10 | H22 | 1.250410 |
| B10 | H19 | 1.250121 |
| B10 | H21 | 1.244638 |
| B10 | H20 | 1.194725 |
JOB |
RASSCF
Wave function specification
| Number of closed shell electrons | 152 |
| Number of electrons in active shells | 9 |
| Max number of holes in RAS1 space | 0 |
| Max nr of electrons in RAS3 space | 0 |
| Number of inactive orbitals | 76 |
| Number of active orbitals | 13 |
| Number of secondary orbitals | 319 |
| Spin quantum number | 0.5 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 0 |
| Inactive orbitals | 76 |
| Active orbitals | 13 |
| RAS1 orbitals | 0 |
| RAS2 orbitals | 13 |
| RAS3 orbitals | 0 |
| Secondary orbitals | 319 |
| Deleted orbitals | 0 |
| Number of basis functions | 408 |
CI expansion specifications
| Number of determinants | 920205 | ||
| Number of root(s) required | 1 | ||
| CI roots used / Weights |
|
||
| Highest root included in the CI | 1 | ||
| Root passed to geometry opt. | 1 |
Energies
| Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) |
| 1 | -28261.780764 | 0.00 | 0 |
Wave functions / Weights of the most important CSFs
| Conf | 1111111111111 | 1 |
|---|
Natural Occupation numbers
Active orbitals
| Symmetry 1 | 1 |
|---|---|
| 77a | 0.033589 |
| 78a | 0.099943 |
| 79a | 0.076839 |
| 80a | 1.917901 |
| 81a | 1.961798 |
| 82a | 0.990522 |
| 83a | 1.916664 |
| 84a | 0.181119 |
| 85a | 1.618355 |
| 86a | 0.010717 |
Electrostatic moments
Charge
| 0.000 |
Dipole moment [Debye]
| 1 |
|---|
Quadrupole moment [Debye**Ang]
| 1 |
|---|
Population analysis
LoProp Charges
Mulliken atomic charges
CASPT2
Wave function specification
| Number of closed shell electrons | 56 |
| Number of electrons in active shells | 9 |
| Max number of holes in RAS1 space | 0 |
| Max nr of electrons in RAS3 space | 0 |
| Number of inactive orbitals | 28 |
| Number of active orbitals | 13 |
| Number of secondary orbitals | 319 |
| Spin quantum number | 0.5 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 48 |
| Inactive orbitals | 28 |
| Active orbitals | 13 |
| Secondary orbitals | 319 |
| Deleted orbitals | 0 |
| Number of basis functions | 408 |
Single-State CASPT2
| Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) | Ref. Weight |
|---|---|---|---|---|
| 1 | -28263.4701825065 | 0.00 | 0 | 0.63407 |
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