/env_corr/c3 quart_vert_sa3

Atomic coordinates [Å]

37
/env_corr/c3 quart_vert_sa3_vac
Mn	0.000000	0.000000	0.000000
N	-0.325387	-1.885426	1.265984
N	-0.325387	1.885426	-1.265984
N	-1.470133	-1.224506	-1.265984
N	-1.470133	1.224506	1.265984
N	1.795520	-0.660920	-1.265984
N	1.795520	0.660920	1.265984
C	-1.483359	-2.601967	-0.755703
C	-1.483359	2.601967	0.755703
C	-1.511690	-2.585610	0.755703
C	-1.511690	2.585610	-0.755703
C	2.995048	0.016357	-0.755703
C	2.995048	-0.016357	0.755703
H	0.476116	-2.506702	1.215527
H	0.476116	2.506702	-1.215527
H	-0.444811	-1.682806	2.252362
H	-0.444811	1.682806	-2.252362
H	-2.408926	-0.841022	-1.215527
H	-2.408926	0.841022	1.215527
H	-1.234948	-1.226621	-2.252362
H	-1.234948	1.226621	2.252362
H	1.932810	-1.665680	-1.215527
H	1.932810	1.665680	1.215527
H	1.679758	-0.456186	-2.252362
H	1.679758	0.456186	2.252362
H	-0.572391	-3.098927	-1.099906
H	-0.572391	3.098927	1.099906
H	-2.333624	-3.174310	-1.136300
H	-2.333624	3.174310	1.136300
H	-2.397554	-2.045168	1.099906
H	-2.397554	2.045168	-1.099906
H	-1.582221	-3.608132	1.136300
H	-1.582221	3.608132	-1.136300
H	2.969945	1.053759	-1.099906
H	2.969945	-1.053759	1.099906
H	3.915845	-0.433823	-1.136300
H	3.915845	0.433823	1.136300

Atom		x	y	z	basis set
Atom		x	y	z	TYPE	(primitive) / [contracted]

MOLECULAR INFO

Symmetry

Character Table for C1


Charge	2.000
Multiplicity	4

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 integrals
Cholesky decomposed two-electron repulsion integrals
- CD Threshold: 0.10E-05

Bond distances

Atom1	Atom2	Distance
N2	H16	1.014031
N2	H14	1.015351
N2	C10	1.468999
N3	H15	1.015351
N3	H17	1.014031
N3	C11	1.468999
N4	H20	1.014031
N4	H18	1.015351
N4	C8	1.468999
N5	H19	1.015351
N5	H21	1.014031
N5	C9	1.468999
N6	C12	1.468999
N6	H22	1.015351
N6	H24	1.014031
N7	H23	1.015351
N7	H25	1.014031
N7	C13	1.468999
C8	H26	1.093302
C8	C10	1.511760
C8	H28	1.093335
C9	H27	1.093302
C9	C11	1.511760
C9	H29	1.093335
C10	H30	1.093302
C10	H32	1.093335
C11	H33	1.093335
C11	H31	1.093302
C12	H34	1.093302
C12	H36	1.093335
C12	C13	1.511760
C13	H35	1.093302
C13	H37	1.093335

JOB |

RASSCF

Wave function specification


Number of closed shell electrons	120
Number of electrons in active shells	5
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	60
Number of active orbitals	10
Number of secondary orbitals	416
Spin quantum number	1.5
State symmetry	1
Total molecular charge	2.00

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Inactive orbitals	60
Active orbitals	10
RAS1 orbitals	0
RAS2 orbitals	10
RAS3 orbitals	0
Secondary orbitals	416
Deleted orbitals	0
Number of basis functions	486

CI expansion specifications

Number of determinants

2100

Number of root(s) required

CI roots used / Weights

1	2	3
0.333	0.333	0.333

Highest root included in the CI

Root passed to geometry opt.

Energies

Root	Total energy (au)	∆E (eV)	∆E (cm-1)
1	-1725.248198	0.00	0
2	-1725.248198	0.00	0
3	-1725.247765	0.01	95

Wave functions / Weights of the most important CSFs

Conf	1111111111	Roots
Conf	1111111111	1	2	3

Natural Occupation numbers

Active orbitals

Symmetry 1	Roots
Symmetry 1	1	2	3
61a	1.699259	1.701707	0.995395
62a	1.009346	1.001410	1.466762
63a	1.223578	1.228880	1.466753
64a	0.275729	0.761360	0.522966
65a	0.767004	0.281565	0.522976
66a	0.004768	0.004721	0.008181
67a	0.006447	0.006466	0.008181
68a	0.009771	0.009785	0.004657
69a	0.001090	0.002992	0.002065
70a	0.003007	0.001114	0.002065

Electrostatic moments

Charge


2.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Population analysis

Mulliken atomic charges

JOB |

RASSCF

Wave function specification


Number of closed shell electrons	116
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	58
Number of active orbitals	12
Number of secondary orbitals	416
Spin quantum number	1.5
State symmetry	1
Total molecular charge	2.00

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Inactive orbitals	58
Active orbitals	12
RAS1 orbitals	0
RAS2 orbitals	12
RAS3 orbitals	0
Secondary orbitals	416
Deleted orbitals	0
Number of basis functions	486

CI expansion specifications

Number of determinants

203280

Number of root(s) required

CI roots used / Weights

1	2	3
0.333	0.333	0.333

Highest root included in the CI

Root passed to geometry opt.

Energies

Root	Total energy (au)	∆E (eV)	∆E (cm-1)
1	-1725.256497	0.00	0
2	-1725.256497	0.00	0
3	-1725.256126	0.01	81

Wave functions / Weights of the most important CSFs

Conf	111111111111	Roots
Conf	111111111111	1	2	3

Natural Occupation numbers

Active orbitals

Symmetry 1	Roots
Symmetry 1	1	2	3
59a	1.995308	1.997242	1.996179
60a	1.997238	1.995308	1.996179
61a	1.701774	1.704262	0.994657
62a	1.225500	1.231027	1.468633
63a	1.007603	0.999402	1.468623
64a	0.765877	0.282660	0.522724
65a	0.276557	0.759965	0.522733
66a	0.005665	0.005618	0.009794
67a	0.007748	0.007750	0.009794
68a	0.011632	0.011658	0.005539

Electrostatic moments

Charge


2.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Population analysis

Mulliken atomic charges

JOB |

RASSCF

Wave function specification


Number of closed shell electrons	116
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	58
Number of active orbitals	12
Number of secondary orbitals	416
Spin quantum number	1.5
State symmetry	1
Total molecular charge	2.00

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Inactive orbitals	58
Active orbitals	12
RAS1 orbitals	0
RAS2 orbitals	12
RAS3 orbitals	0
Secondary orbitals	416
Deleted orbitals	0
Number of basis functions	486

CI expansion specifications

Number of determinants

203280

Number of root(s) required

CI roots used / Weights

1	2	3
0.333	0.333	0.333

Highest root included in the CI

Root passed to geometry opt.

Energies

Root	Total energy (au)	∆E (eV)	∆E (cm-1)
1	-1725.256497	0.00	0
2	-1725.256497	0.00	0
3	-1725.256126	0.01	81

Wave functions / Weights of the most important CSFs

Conf	111111111111	Roots
Conf	111111111111	1	2	3

Natural Occupation numbers

Active orbitals

Symmetry 1	Roots
Symmetry 1	1	2	3
59a	1.997241	1.995309	1.996179
60a	1.995308	1.997239	1.996179
61a	1.703773	1.702250	0.994657
62a	1.001016	1.005878	1.468665
63a	1.229927	1.226694	1.468593
64a	0.281385	0.764677	0.522767
65a	0.761216	0.277814	0.522689
66a	0.005627	0.007748	0.009793
67a	0.007749	0.005656	0.009794
68a	0.011652	0.011636	0.005539

Electrostatic moments

Charge


2.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Population analysis

Mulliken atomic charges

JOB |

RASSCF

Wave function specification


Number of closed shell electrons	116
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	58
Number of active orbitals	12
Number of secondary orbitals	416
Spin quantum number	1.5
State symmetry	1
Total molecular charge	2.00

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Inactive orbitals	58
Active orbitals	12
RAS1 orbitals	0
RAS2 orbitals	12
RAS3 orbitals	0
Secondary orbitals	416
Deleted orbitals	0
Number of basis functions	486

CI expansion specifications

Number of determinants

203280

Number of root(s) required

CI roots used / Weights

1	2	3
0.333	0.333	0.333

Highest root included in the CI

Root passed to geometry opt.

Energies

Root	Total energy (au)	∆E (eV)	∆E (cm-1)
1	-1725.256500	0.00	0
2	-1725.256499	0.00	0
3	-1725.256133	0.01	81

Wave functions / Weights of the most important CSFs

Conf	111111111111	Roots
Conf	111111111111	1	2	3

Natural Occupation numbers

Active orbitals

Symmetry 1	Roots
Symmetry 1	1	2	3
59a	1.995299	1.997230	1.996178
60a	1.997235	1.995304	1.996167
61a	1.702579	1.702368	0.994659
62a	1.226887	1.230591	1.467301
63a	1.005227	1.001655	1.469856
64a	0.278186	0.760655	0.524106
65a	0.764457	0.282070	0.521470
66a	0.005650	0.005630	0.009801
67a	0.007744	0.007756	0.009779
68a	0.011636	0.011636	0.005537

Electrostatic moments

Charge


2.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Population analysis

Mulliken atomic charges

JOB |

RASSCF

Wave function specification


Number of closed shell electrons	116
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	58
Number of active orbitals	12
Number of secondary orbitals	416
Spin quantum number	1.5
State symmetry	1
Total molecular charge	2.00

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Inactive orbitals	58
Active orbitals	12
RAS1 orbitals	0
RAS2 orbitals	12
RAS3 orbitals	0
Secondary orbitals	416
Deleted orbitals	0
Number of basis functions	486

CI expansion specifications

Number of determinants

203280

Number of root(s) required

CI roots used / Weights

1	2	3
0.333	0.333	0.333

Highest root included in the CI

Root passed to geometry opt.

Energies

Root	Total energy (au)	∆E (eV)	∆E (cm-1)
1	-1725.256500	0.00	0
2	-1725.256499	0.00	0
3	-1725.256133	0.01	81

Wave functions / Weights of the most important CSFs

Conf	111111111111	Roots
Conf	111111111111	1	2	3

Natural Occupation numbers

Active orbitals

Symmetry 1	Roots
Symmetry 1	1	2	3
59a	1.995299	1.997233	1.996169
60a	1.997237	1.995303	1.996177
61a	1.703010	1.702470	0.994660
62a	1.227467	1.229514	1.467612
63a	1.004201	1.002659	1.469548
64a	0.763848	0.280913	0.521789
65a	0.278814	0.761786	0.523788
66a	0.007742	0.007751	0.009796
67a	0.005643	0.005635	0.009780
68a	0.011638	0.011634	0.005536

Electrostatic moments

Charge


2.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Population analysis

Mulliken atomic charges

JOB |

RASSCF

Wave function specification


Number of closed shell electrons	116
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	58
Number of active orbitals	12
Number of secondary orbitals	416
Spin quantum number	1.5
State symmetry	1
Total molecular charge	2.00

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Inactive orbitals	58
Active orbitals	12
RAS1 orbitals	0
RAS2 orbitals	12
RAS3 orbitals	0
Secondary orbitals	416
Deleted orbitals	0
Number of basis functions	486

CI expansion specifications

Number of determinants

203280

Number of root(s) required

CI roots used / Weights

1	2	3
0.333	0.333	0.333

Highest root included in the CI

Root passed to geometry opt.

Energies

Root	Total energy (au)	∆E (eV)	∆E (cm-1)
1	-1725.256499	0.00	0
2	-1725.256499	0.00	0
3	-1725.256134	0.01	80

Wave functions / Weights of the most important CSFs

Conf	111111111111	Roots
Conf	111111111111	1	2	3

Natural Occupation numbers

Active orbitals

Symmetry 1	Roots
Symmetry 1	1	2	3
59a	1.995300	1.997237	1.996173
60a	1.997234	1.995300	1.996172
61a	1.701657	1.704080	0.994660
62a	1.007659	0.999389	1.468496
63a	1.225464	1.231117	1.468662
64a	0.765921	0.282879	0.522702
65a	0.276638	0.759880	0.522878
66a	0.005663	0.005615	0.009787
67a	0.007744	0.007746	0.009788
68a	0.011624	0.011650	0.005536

Electrostatic moments

Charge


2.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Population analysis

Mulliken atomic charges

JOB |

RASSCF

Wave function specification


Number of closed shell electrons	116
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	58
Number of active orbitals	12
Number of secondary orbitals	416
Spin quantum number	1.5
State symmetry	1
Total molecular charge	2.00

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Inactive orbitals	58
Active orbitals	12
RAS1 orbitals	0
RAS2 orbitals	12
RAS3 orbitals	0
Secondary orbitals	416
Deleted orbitals	0
Number of basis functions	486

CI expansion specifications

Number of determinants

203280

Number of root(s) required

CI roots used / Weights

1	2	3
0.333	0.333	0.333

Highest root included in the CI

Root passed to geometry opt.

Energies

Root	Total energy (au)	∆E (eV)	∆E (cm-1)
1	-1725.256499	0.00	0
2	-1725.256499	0.00	0
3	-1725.256134	0.01	80

Wave functions / Weights of the most important CSFs

Conf	111111111111	Roots
Conf	111111111111	1	2	3

Natural Occupation numbers

Active orbitals

Symmetry 1	Roots
Symmetry 1	1	2	3
59a	1.995298	1.997233	1.996176
60a	1.997241	1.995302	1.996170
61a	1.704856	1.701438	0.994660
62a	1.230445	1.225527	1.469351
63a	0.999284	1.007811	1.467812
64a	0.760516	0.276705	0.521994
65a	0.282246	0.765860	0.523583
66a	0.007739	0.007744	0.009793
67a	0.005614	0.005663	0.009780
68a	0.011655	0.011621	0.005536

Electrostatic moments

Charge


2.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Population analysis

Mulliken atomic charges

JOB |

RASSCF

Wave function specification


Number of closed shell electrons	116
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	58
Number of active orbitals	12
Number of secondary orbitals	416
Spin quantum number	1.5
State symmetry	1
Total molecular charge	2.00

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Inactive orbitals	58
Active orbitals	12
RAS1 orbitals	0
RAS2 orbitals	12
RAS3 orbitals	0
Secondary orbitals	416
Deleted orbitals	0
Number of basis functions	486

CI expansion specifications

Number of determinants

203280

Number of root(s) required

CI roots used / Weights

1	2	3
0.333	0.333	0.333

Highest root included in the CI

Root passed to geometry opt.

Energies

Root	Total energy (au)	∆E (eV)	∆E (cm-1)
1	-1725.256499	0.00	0
2	-1725.256499	0.00	0
3	-1725.256134	0.01	80

Wave functions / Weights of the most important CSFs

Conf	111111111111	Roots
Conf	111111111111	1	2	3

Natural Occupation numbers

Active orbitals

Symmetry 1	Roots
Symmetry 1	1	2	3
59a	1.997234	1.995301	1.996173
60a	1.995301	1.997236	1.996174
61a	1.702112	1.703475	0.994660
62a	1.005757	1.001164	1.468476
63a	1.226846	1.229976	1.468685
64a	0.278091	0.761191	0.522895
65a	0.764534	0.281537	0.522683
66a	0.005652	0.005625	0.009788
67a	0.007745	0.007746	0.009787
68a	0.011629	0.011643	0.005536

Electrostatic moments

Charge


2.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Population analysis

Mulliken atomic charges

JOB |

RASSCF

Wave function specification


Number of closed shell electrons	116
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	58
Number of active orbitals	12
Number of secondary orbitals	416
Spin quantum number	1.5
State symmetry	1
Total molecular charge	2.00

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Inactive orbitals	58
Active orbitals	12
RAS1 orbitals	0
RAS2 orbitals	12
RAS3 orbitals	0
Secondary orbitals	416
Deleted orbitals	0
Number of basis functions	486

CI expansion specifications

Number of determinants

203280

Number of root(s) required

CI roots used / Weights

1	2	3
0.333	0.333	0.333

Highest root included in the CI

Root passed to geometry opt.

Energies

Root	Total energy (au)	∆E (eV)	∆E (cm-1)
1	-1725.256499	0.00	0
2	-1725.256499	0.00	0
3	-1725.256134	0.01	80

Wave functions / Weights of the most important CSFs

Conf	111111111111	Roots
Conf	111111111111	1	2	3

Natural Occupation numbers

Active orbitals

Symmetry 1	Roots
Symmetry 1	1	2	3
59a	1.997234	1.995302	1.996173
60a	1.995301	1.997236	1.996174
61a	1.702086	1.703437	0.994660
62a	1.005809	1.001117	1.468499
63a	1.226828	1.230064	1.468669
64a	0.278063	0.761099	0.522873
65a	0.764554	0.281627	0.522697
66a	0.005652	0.005625	0.009788
67a	0.007745	0.007747	0.009787
68a	0.011629	0.011643	0.005536

Electrostatic moments

Charge


2.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Population analysis

Mulliken atomic charges

JOB |

CASPT2

Wave function specification


Number of closed shell electrons	82
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	41
Number of active orbitals	12
Number of secondary orbitals	416
Spin quantum number	1.5
State symmetry	1
Total molecular charge	2.00

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	17
Inactive orbitals	41
Active orbitals	12
Secondary orbitals	416
Deleted orbitals	0
Number of basis functions	486

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-1727.9302410358	0.00	0	0.58319
2	-1727.9302938942	-0.00	-12	0.58318
3	-1727.9309652848	-0.02	-159	0.58304

Report data

This HTML file

Title:	/env_corr/c3 quart_vert_sa3_vac
Browse item:	https://tungsten.ch.uj.edu.pl:443/browse/handle/100/453
Program:	Molcas 18.09 - 758-ga074764
Author:	Mariusz, Radon
Formula:	C6H24MnN6
Calculation type:	Single point
Method:	CASSCF CASPT2

GENERAL INFO

Atomic coordinates [Å]

MOLECULAR INFO

Symmetry

Integrals

Bond distances

JOB |

RASSCF

Wave function specification

Orbital specifications

CI expansion specifications

Energies

Wave functions / Weights of the most important CSFs

Natural Occupation numbers

Active orbitals

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis

Mulliken atomic charges

JOB |

RASSCF

Wave function specification

Orbital specifications

CI expansion specifications

Energies

Wave functions / Weights of the most important CSFs

Natural Occupation numbers

Active orbitals

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis

Mulliken atomic charges

JOB |

RASSCF

Wave function specification

Orbital specifications

CI expansion specifications

Energies

Wave functions / Weights of the most important CSFs

Natural Occupation numbers

Active orbitals

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis

Mulliken atomic charges

JOB |

RASSCF

Wave function specification

Orbital specifications

CI expansion specifications

Energies

Wave functions / Weights of the most important CSFs

Natural Occupation numbers

Active orbitals

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis

Mulliken atomic charges

JOB |

RASSCF

Wave function specification

Orbital specifications

CI expansion specifications

Energies

Wave functions / Weights of the most important CSFs

Natural Occupation numbers

Active orbitals

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis