GENERAL INFO
| Title: | /OPBE tz2p_Fe_IInc2co_3 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/473 |
| Program: | ADF 2009 |
| Author: | Swart, Marcel |
| Formula: | C 3 Fe 1 N 2 O 1 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( OPTX PBEc ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Electric Field : | == Not Default == |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 3 |
| Spin polarization: | 2 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.35 |
| System | 0.12 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.40 |
| System | 0.08 |
| Elapsed | 0.48 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.34 |
| System | 0.12 |
| Elapsed | 0.45 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.47 |
| System | 0.10 |
| Elapsed | 0.58 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -48.2967 | eV |
| Kinetic Energy | 50.3100 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.1624 | eV |
| XC Energy | -48.8455 | eV |
| Total Bonding Energy | -54.9946 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001924004577 |
| Orthogonalized Fragments: | 0.00036279012776 |
| SCF: | 0.00006938041829 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.24876336 |
| quad-xy | -0.00000003 |
| quad-xz | 0.00000002 |
| quad-yy | -18.17734499 |
| quad-yz | -0.00000001 |
| quad-zz | 6.92858163 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.06840 |
Timing
| Factor | |
|---|---|
| Cpu | 787.87 |
| System | 31.17 |
| Elapsed | 820.48 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.37 |
| System | 0.11 |
| Elapsed | 0.49 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.38 |
| System | 0.12 |
| Elapsed | 0.50 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.34 |
| System | 0.13 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.51 |
| System | 0.08 |
| Elapsed | 0.60 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -48.2967 | eV |
| Kinetic Energy | 50.3088 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.1611 | eV |
| XC Energy | -48.8451 | eV |
| Total Bonding Energy | -54.9951 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001924004577 |
| Orthogonalized Fragments: | 0.00036279012777 |
| SCF: | 0.00006938478292 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.24850534 |
| quad-xy | -0.00000003 |
| quad-xz | -0.02686303 |
| quad-yy | -18.17723482 |
| quad-yz | -0.00000001 |
| quad-zz | 6.92872948 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.06840 |
Timing
| Factor | |
|---|---|
| Cpu | 571.69 |
| System | 19.70 |
| Elapsed | 593.19 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.36 |
| System | 0.11 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.36 |
| System | 0.12 |
| Elapsed | 0.48 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.35 |
| System | 0.11 |
| Elapsed | 0.46 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.48 |
| System | 0.11 |
| Elapsed | 0.59 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -48.2967 | eV |
| Kinetic Energy | 50.3050 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.1570 | eV |
| XC Energy | -48.8438 | eV |
| Total Bonding Energy | -54.9968 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001924004577 |
| Orthogonalized Fragments: | 0.00036279012777 |
| SCF: | 0.00006939731650 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.24764592 |
| quad-xy | -0.00000003 |
| quad-xz | -0.05371355 |
| quad-yy | -18.17676828 |
| quad-yz | -0.00000001 |
| quad-zz | 6.92912236 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.06839 |
Timing
| Factor | |
|---|---|
| Cpu | 1645.39 |
| System | 60.04 |
| Elapsed | 1708.95 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.39 |
| System | 0.08 |
| Elapsed | 0.48 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.39 |
| System | 0.10 |
| Elapsed | 0.48 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.37 |
| System | 0.09 |
| Elapsed | 0.46 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.49 |
| System | 0.10 |
| Elapsed | 0.59 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -48.2967 | eV |
| Kinetic Energy | 50.2988 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.1502 | eV |
| XC Energy | -48.8416 | eV |
| Total Bonding Energy | -54.9995 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001924004577 |
| Orthogonalized Fragments: | 0.00036279012777 |
| SCF: | 0.00006941858511 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.24627844 |
| quad-xy | -0.00000003 |
| quad-xz | -0.08057118 |
| quad-yy | -18.17606564 |
| quad-yz | -0.00000001 |
| quad-zz | 6.92978720 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.06838 |
Timing
| Factor | |
|---|---|
| Cpu | 4018.22 |
| System | 149.31 |
| Elapsed | 4175.50 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.38 |
| System | 0.09 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.40 |
| System | 0.08 |
| Elapsed | 0.48 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.35 |
| System | 0.10 |
| Elapsed | 0.45 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.47 |
| System | 0.12 |
| Elapsed | 0.58 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -48.2967 | eV |
| Kinetic Energy | 50.3088 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.1611 | eV |
| XC Energy | -48.8451 | eV |
| Total Bonding Energy | -54.9951 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001924004577 |
| Orthogonalized Fragments: | 0.00036279012777 |
| SCF: | 0.00006938478261 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.24850526 |
| quad-xy | -0.00000003 |
| quad-xz | 0.02686306 |
| quad-yy | -18.17723463 |
| quad-yz | -0.00000001 |
| quad-zz | 6.92872938 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.06840 |
Timing
| Factor | |
|---|---|
| Cpu | 559.33 |
| System | 18.90 |
| Elapsed | 578.89 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.40 |
| System | 0.07 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.38 |
| System | 0.09 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.38 |
| System | 0.07 |
| Elapsed | 0.45 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.51 |
| System | 0.07 |
| Elapsed | 0.58 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -48.2967 | eV |
| Kinetic Energy | 50.3050 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.1570 | eV |
| XC Energy | -48.8438 | eV |
| Total Bonding Energy | -54.9968 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001924004577 |
| Orthogonalized Fragments: | 0.00036279012777 |
| SCF: | 0.00006939731645 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.24764592 |
| quad-xy | -0.00000003 |
| quad-xz | 0.05371358 |
| quad-yy | -18.17676829 |
| quad-yz | -0.00000001 |
| quad-zz | 6.92912237 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.06839 |
Timing
| Factor | |
|---|---|
| Cpu | 1633.08 |
| System | 56.28 |
| Elapsed | 1690.91 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.38 |
| System | 0.08 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.40 |
| System | 0.06 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.39 |
| System | 0.06 |
| Elapsed | 0.45 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.50 |
| System | 0.09 |
| Elapsed | 0.60 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -48.2967 | eV |
| Kinetic Energy | 50.2988 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.1502 | eV |
| XC Energy | -48.8416 | eV |
| Total Bonding Energy | -54.9995 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001924004577 |
| Orthogonalized Fragments: | 0.00036279012777 |
| SCF: | 0.00006941858510 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.24627827 |
| quad-xy | -0.00000003 |
| quad-xz | 0.08057098 |
| quad-yy | -18.17606535 |
| quad-yz | -0.00000001 |
| quad-zz | 6.92978708 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.06838 |
Timing
| Factor | |
|---|---|
| Cpu | 4104.91 |
| System | 152.40 |
| Elapsed | 4263.70 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.38 |
| System | 0.09 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.36 |
| System | 0.09 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.35 |
| System | 0.11 |
| Elapsed | 0.45 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.14 |
| Elapsed | 0.59 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -48.2967 | eV |
| Kinetic Energy | 50.3105 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.1613 | eV |
| XC Energy | -48.8451 | eV |
| Total Bonding Energy | -54.9966 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001924004577 |
| Orthogonalized Fragments: | 0.00036279012777 |
| SCF: | 0.00006937547511 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.24819262 |
| quad-xy | -0.00000003 |
| quad-xz | 0.00000002 |
| quad-yy | -18.17504174 |
| quad-yz | -0.32365042 |
| quad-zz | 6.92684912 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.06854 |
Timing
| Factor | |
|---|---|
| Cpu | 382.64 |
| System | 12.86 |
| Elapsed | 396.00 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.36 |
| System | 0.10 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.35 |
| System | 0.13 |
| Elapsed | 0.48 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.36 |
| System | 0.09 |
| Elapsed | 0.46 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.47 |
| System | 0.11 |
| Elapsed | 0.59 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -48.2967 | eV |
| Kinetic Energy | 50.3120 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.1578 | eV |
| XC Energy | -48.8439 | eV |
| Total Bonding Energy | -55.0027 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001924004577 |
| Orthogonalized Fragments: | 0.00036279012777 |
| SCF: | 0.00006936251306 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.24647685 |
| quad-xy | -0.00000003 |
| quad-xz | 0.00000002 |
| quad-yy | -18.16810144 |
| quad-yz | -0.64731090 |
| quad-zz | 6.92162459 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.06896 |
Timing
| Factor | |
|---|---|
| Cpu | 3300.12 |
| System | 137.89 |
| Elapsed | 3451.20 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.33 |
| System | 0.16 |
| Elapsed | 0.50 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.09 |
| Elapsed | 0.51 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.38 |
| System | 0.11 |
| Elapsed | 0.48 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.52 |
| System | 0.10 |
| Elapsed | 0.62 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -48.2967 | eV |
| Kinetic Energy | 50.3146 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.1521 | eV |
| XC Energy | -48.8421 | eV |
| Total Bonding Energy | -55.0129 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001924004577 |
| Orthogonalized Fragments: | 0.00036279012777 |
| SCF: | 0.00006933949772 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.24365810 |
| quad-xy | -0.00000003 |
| quad-xz | 0.00000002 |
| quad-yy | -18.15648463 |
| quad-yz | -0.97121107 |
| quad-zz | 6.91282654 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.06968 |
Timing
| Factor | |
|---|---|
| Cpu | 645.67 |
| System | 24.41 |
| Elapsed | 671.91 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.38 |
| System | 0.09 |
| Elapsed | 0.48 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.39 |
| System | 0.10 |
| Elapsed | 0.49 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.36 |
| System | 0.10 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.14 |
| Elapsed | 0.60 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -48.2967 | eV |
| Kinetic Energy | 50.3105 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.1613 | eV |
| XC Energy | -48.8451 | eV |
| Total Bonding Energy | -54.9966 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001924004577 |
| Orthogonalized Fragments: | 0.00036279012777 |
| SCF: | 0.00006937547514 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.24819262 |
| quad-xy | -0.00000003 |
| quad-xz | 0.00000002 |
| quad-yy | -18.17504175 |
| quad-yz | 0.32365041 |
| quad-zz | 6.92684912 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.06854 |
Timing
| Factor | |
|---|---|
| Cpu | 388.11 |
| System | 12.81 |
| Elapsed | 402.63 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.34 |
| System | 0.13 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.41 |
| System | 0.06 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.34 |
| System | 0.11 |
| Elapsed | 0.45 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.50 |
| System | 0.09 |
| Elapsed | 0.58 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -48.2967 | eV |
| Kinetic Energy | 50.3120 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.1578 | eV |
| XC Energy | -48.8439 | eV |
| Total Bonding Energy | -55.0027 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001924004577 |
| Orthogonalized Fragments: | 0.00036279012777 |
| SCF: | 0.00006936251321 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.24647685 |
| quad-xy | -0.00000003 |
| quad-xz | 0.00000002 |
| quad-yy | -18.16810144 |
| quad-yz | 0.64731083 |
| quad-zz | 6.92162459 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.06896 |
Timing
| Factor | |
|---|---|
| Cpu | 3299.38 |
| System | 134.45 |
| Elapsed | 3445.17 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.38 |
| System | 0.10 |
| Elapsed | 0.49 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.40 |
| System | 0.09 |
| Elapsed | 0.49 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.37 |
| System | 0.10 |
| Elapsed | 0.48 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.47 |
| System | 0.15 |
| Elapsed | 0.62 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -48.2967 | eV |
| Kinetic Energy | 50.3146 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.1521 | eV |
| XC Energy | -48.8421 | eV |
| Total Bonding Energy | -55.0129 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001924004577 |
| Orthogonalized Fragments: | 0.00036279012777 |
| SCF: | 0.00006933949784 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.24365809 |
| quad-xy | -0.00000003 |
| quad-xz | 0.00000002 |
| quad-yy | -18.15648463 |
| quad-yz | 0.97121105 |
| quad-zz | 6.91282653 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.06968 |
Timing
| Factor | |
|---|---|
| Cpu | 643.85 |
| System | 24.15 |
| Elapsed | 670.72 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.37 |
| System | 0.09 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.33 |
| System | 0.14 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.35 |
| System | 0.10 |
| Elapsed | 0.45 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.51 |
| System | 0.07 |
| Elapsed | 0.58 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -48.2967 | eV |
| Kinetic Energy | 50.2573 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.1213 | eV |
| XC Energy | -48.8332 | eV |
| Total Bonding Energy | -55.0052 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001924004577 |
| Orthogonalized Fragments: | 0.00036279012778 |
| SCF: | 0.00006960120046 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.29739163 |
| quad-xy | -0.00000003 |
| quad-xz | 0.00000002 |
| quad-yy | -18.39685023 |
| quad-yz | -0.00000001 |
| quad-zz | 7.09945860 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.06701 |
Timing
| Factor | |
|---|---|
| Cpu | 377.64 |
| System | 13.25 |
| Elapsed | 391.87 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.37 |
| System | 0.10 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.40 |
| System | 0.07 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.37 |
| System | 0.09 |
| Elapsed | 0.45 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.52 |
| System | 0.06 |
| Elapsed | 0.58 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -48.2967 | eV |
| Kinetic Energy | 50.2031 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.0774 | eV |
| XC Energy | -48.8201 | eV |
| Total Bonding Energy | -55.0178 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001924004577 |
| Orthogonalized Fragments: | 0.00036279012778 |
| SCF: | 0.00006983423814 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.34618015 |
| quad-xy | -0.00000003 |
| quad-xz | 0.00000002 |
| quad-yy | -18.61495393 |
| quad-yz | -0.00000001 |
| quad-zz | 7.26877379 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.06568 |
Timing
| Factor | |
|---|---|
| Cpu | 421.20 |
| System | 15.50 |
| Elapsed | 438.12 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.09 |
| Elapsed | 0.51 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.39 |
| System | 0.10 |
| Elapsed | 0.49 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.33 |
| System | 0.14 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.50 |
| System | 0.14 |
| Elapsed | 0.64 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -48.2967 | eV |
| Kinetic Energy | 50.1477 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.0311 | eV |
| XC Energy | -48.8062 | eV |
| Total Bonding Energy | -55.0324 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001924004577 |
| Orthogonalized Fragments: | 0.00036279012778 |
| SCF: | 0.00007007975676 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.39513999 |
| quad-xy | -0.00000003 |
| quad-xz | 0.00000002 |
| quad-yy | -18.83166227 |
| quad-yz | -0.00000001 |
| quad-zz | 7.43652228 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.06438 |
Timing
| Factor | |
|---|---|
| Cpu | 602.88 |
| System | 24.77 |
| Elapsed | 630.49 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.39 |
| System | 0.10 |
| Elapsed | 0.49 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.40 |
| System | 0.12 |
| Elapsed | 0.52 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.37 |
| System | 0.14 |
| Elapsed | 0.50 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.49 |
| System | 0.15 |
| Elapsed | 0.65 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -48.2967 | eV |
| Kinetic Energy | 50.3612 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.2009 | eV |
| XC Energy | -48.8571 | eV |
| Total Bonding Energy | -54.9860 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001924004577 |
| Orthogonalized Fragments: | 0.00036279012777 |
| SCF: | 0.00006917199133 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.20025429 |
| quad-xy | -0.00000003 |
| quad-xz | 0.00000002 |
| quad-yy | -17.95637751 |
| quad-yz | -0.00000001 |
| quad-zz | 6.75612322 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.06983 |
Timing
| Factor | |
|---|---|
| Cpu | 405.70 |
| System | 15.73 |
| Elapsed | 422.81 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.38 |
| System | 0.10 |
| Elapsed | 0.48 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.37 |
| System | 0.13 |
| Elapsed | 0.49 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.36 |
| System | 0.11 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.49 |
| System | 0.09 |
| Elapsed | 0.59 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -48.2967 | eV |
| Kinetic Energy | 50.4110 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.2366 | eV |
| XC Energy | -48.8679 | eV |
| Total Bonding Energy | -54.9794 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001924004576 |
| Orthogonalized Fragments: | 0.00036279012778 |
| SCF: | 0.00006897485590 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.15188900 |
| quad-xy | -0.00000003 |
| quad-xz | 0.00000002 |
| quad-yy | -17.73402338 |
| quad-yz | -0.00000001 |
| quad-zz | 6.58213438 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.07130 |
Timing
| Factor | |
|---|---|
| Cpu | 463.53 |
| System | 16.66 |
| Elapsed | 480.94 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.41 |
| System | 0.06 |
| Elapsed | 0.48 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.34 |
| System | 0.13 |
| Elapsed | 0.49 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.31 |
| System | 0.15 |
| Elapsed | 0.47 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.12 |
| Elapsed | 0.60 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -48.2967 | eV |
| Kinetic Energy | 50.4595 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.2698 | eV |
| XC Energy | -48.8780 | eV |
| Total Bonding Energy | -54.9748 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001924004576 |
| Orthogonalized Fragments: | 0.00036279012778 |
| SCF: | 0.00006878928425 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.10362933 |
| quad-xy | -0.00000003 |
| quad-xz | 0.00000002 |
| quad-yy | -17.51012206 |
| quad-yz | -0.00000001 |
| quad-zz | 6.40649273 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.07283 |
Timing
| Factor | |
|---|---|
| Cpu | 514.02 |
| System | 19.47 |
| Elapsed | 535.66 |
Input file
Report data
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