Title: | pt2_anion_10e13o_1T |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314864 |
Program: | Molcas 23.02 - 251-g879886393 |
Author: | Vlaisavljevich, Bess |
Formula: | C12H30B3U |
Calculation type: | Single point |
Method: | CASSCF CASPT2 |
Character Table for C1
Charge | -1.000 |
Multiplicity | 3 |
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 (-0.9165 0.0614 -0.0036 ) |
Velocity quadrupole around (-0.9165 0.0614 -0.0036 ) |
Atomic mean-field integrals |
Cholesky decomposed two-electron repulsion integrals |
- CD Threshold: 0.10E-03 |
Atom1 | Atom2 | Distance |
---|---|---|
U1 | B16 | 2.597786 |
U1 | B14 | 2.580885 |
U1 | B15 | 2.580699 |
U1 | C3 | 2.572369 |
U1 | C6 | 2.557775 |
C2 | C8 | 1.501630 |
C2 | C3 | 1.457301 |
C2 | C7 | 1.379852 |
C3 | C9 | 1.504022 |
C3 | C4 | 1.458260 |
C4 | C10 | 1.501456 |
C4 | C5 | 1.378944 |
C5 | C11 | 1.502181 |
C5 | C6 | 1.456244 |
C6 | C12 | 1.504386 |
C6 | C7 | 1.458929 |
C7 | C13 | 1.502340 |
C8 | H17 | 1.094233 |
C8 | H18 | 1.094055 |
C8 | H19 | 1.087593 |
C9 | H32 | 1.104285 |
C9 | H33 | 1.090516 |
C9 | H34 | 1.090267 |
C10 | H31 | 1.094367 |
C10 | H30 | 1.093789 |
C10 | H29 | 1.087493 |
C11 | H26 | 1.094798 |
C11 | H27 | 1.094740 |
C11 | H28 | 1.087093 |
C12 | H23 | 1.103573 |
C12 | H25 | 1.089902 |
C12 | H24 | 1.089724 |
C13 | H20 | 1.095608 |
C13 | H22 | 1.093432 |
C13 | H21 | 1.087263 |
B14 | H41 | 1.244005 |
B14 | H39 | 1.243113 |
B14 | H40 | 1.237231 |
B14 | H42 | 1.204894 |
B15 | H35 | 1.244088 |
B15 | H38 | 1.242605 |
B15 | H36 | 1.236465 |
B15 | H37 | 1.204876 |
B16 | H43 | 1.244136 |
B16 | H46 | 1.241919 |
B16 | H45 | 1.237162 |
B16 | H44 | 1.205377 |
Number of closed shell electrons | 200 |
Number of electrons in active shells | 10 |
Max number of holes in RAS1 space | 0 |
Max nr of electrons in RAS3 space | 0 |
Number of inactive orbitals | 100 |
Number of active orbitals | 13 |
Number of secondary orbitals | 391 |
Spin quantum number | 1.0 |
State symmetry | 1 |
Total molecular charge | -1.00 |
Symmetry species | 1 |
a | |
Frozen orbitals | 0 |
Inactive orbitals | 100 |
Active orbitals | 13 |
RAS1 orbitals | 0 |
RAS2 orbitals | 13 |
RAS3 orbitals | 0 |
Secondary orbitals | 391 |
Deleted orbitals | 0 |
Number of basis functions | 504 |
Number of determinants | 1226940 | ||
Number of root(s) required | 1 | ||
CI roots used / Weights |
|
||
Highest root included in the CI | 1 | ||
Root passed to geometry opt. | 1 |
Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) |
1 | -28496.115437 | 0.00 | 0 |
Conf | 1111111111111 | 1 |
---|
Symmetry 1 | 1 |
---|---|
101a | 1.961263 |
102a | 1.934309 |
103a | 1.953092 |
104a | 0.997995 |
105a | 0.995642 |
106a | 0.067469 |
107a | 1.792515 |
108a | 0.012061 |
109a | 0.025263 |
110a | 0.008797 |
-1.000 |
1 |
---|
1 |
---|
Number of closed shell electrons | 92 |
Number of electrons in active shells | 10 |
Max number of holes in RAS1 space | 0 |
Max nr of electrons in RAS3 space | 0 |
Number of inactive orbitals | 46 |
Number of active orbitals | 13 |
Number of secondary orbitals | 391 |
Spin quantum number | 1.0 |
State symmetry | 1 |
Total molecular charge | -1.00 |
Symmetry species | 1 |
a | |
Frozen orbitals | 54 |
Inactive orbitals | 46 |
Active orbitals | 13 |
Secondary orbitals | 391 |
Deleted orbitals | 0 |
Number of basis functions | 504 |
Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) | Ref. Weight |
---|---|---|---|---|
1 | -28498.6408774964 | 0.00 | 0 | 0.53622 |