/RMS-CASPT2/optimizations cyclazine

Atomic coordinates [Å] (optimized)

22
/RMS-CASPT2/optimizations cyclazine_optS2
C	0.224140	-1.378581	0.003735
C	1.107554	0.856633	0.015087
C	1.544460	-1.870856	-0.001871
C	-1.274626	0.500261	0.018050
H	1.662442	-2.946796	-0.008496
C	0.891107	2.261524	0.023797
H	1.763767	2.900579	0.025700
C	-0.397137	2.775241	0.029681
C	2.441338	0.338206	0.009250
N	0.018922	-0.006533	0.012315
C	-0.894331	-2.235686	0.000956
C	2.671356	-1.012302	0.000670
C	-1.478712	1.906970	0.026848
C	-2.223113	-1.744536	0.006715
C	-2.398291	-0.385775	0.015189
H	-2.500165	2.262702	0.031192
H	-3.378658	0.072407	0.020031
H	-3.064445	-2.424527	0.004352
H	-0.557454	3.846836	0.036180
H	3.244728	1.063212	0.011674
H	3.674834	-1.416354	-0.003521
H	-0.692276	-3.299047	-0.005833

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

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
Velocity integrals
Orbital angular momentum around ( 0.0338 0.0006 0.0233 )
Velocity quadrupole around ( 0.0338 0.0006 0.0233 )
RI decomposed two-electron repulsion integrals stored Cholesky style
- acCD auxiliary basis
- CD Threshold: 0.10E-03

Bond distances

Atom1	Atom2	Distance
C1	C11	1.409118
C1	C3	1.409117
C1	N10	1.387337
C2	C9	1.431008
C2	C6	1.421493
C2	N10	1.389310
C3	C12	1.416692
C3	H5	1.082409
C4	C15	1.430976
C4	C13	1.421463
C4	N10	1.389295
C6	C8	1.386907
C6	H7	1.081633
C8	C13	1.386978
C8	H19	1.083540
C9	C12	1.369983
C9	H20	1.082162
C11	C14	1.416659
C11	H22	1.082409
C12	H21	1.081779
C13	H16	1.081633
C14	C15	1.370033
C14	H18	1.081773
C15	H17	1.082162

JOB |

RASSCF

Wave function specification


Number of closed shell electrons	76
Number of electrons in active shells	12
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	38
Number of active orbitals	12
Number of secondary orbitals	407
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Inactive orbitals	38
Active orbitals	12
RAS1 orbitals	0
RAS2 orbitals	12
RAS3 orbitals	0
Secondary orbitals	407
Deleted orbitals	0
Number of basis functions	457

CI expansion specifications

Number of determinants

427350

Number of root(s) required

CI roots used / Weights

1	2	3	4
0.250	0.250	0.250	0.250

Highest root included in the CI

Root passed to geometry opt.

Energies

Root	Total energy (au)	∆E (eV)	∆E (cm-1)
1	-514.354792	0.00	0
2	-514.345190	0.26	2107
3	-514.248409	2.89	23348
4	-514.235942	3.23	26084

Wave functions / Weights of the most important CSFs

Conf	111111111111	Roots
Conf	111111111111	1	2	3	4

Natural Occupation numbers

Active orbitals

Symmetry 1	Roots
Symmetry 1	1	2	3	4
39a	1.951654	1.938757	1.932364	1.914717
40a	1.951509	1.938090	1.926292	1.922940
41a	1.944739	1.946085	1.922397	1.928747
42a	1.903567	1.852394	1.847310	1.760041
43a	1.909145	1.864883	1.788840	1.827649
44a	0.148674	0.985421	0.466806	0.409833
45a	0.030242	0.043433	0.046568	0.047724
46a	0.053990	0.063574	0.077098	0.081441
47a	0.054198	0.063697	0.073614	0.081251
48a	1.776416	1.005967	1.210116	0.996768

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3	4

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3	4

Population analysis

Mulliken atomic charges

CASPT2

Wave function specification


Number of closed shell electrons	50
Number of electrons in active shells	12
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	12
Number of secondary orbitals	407
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	13
Inactive orbitals	25
Active orbitals	12
Secondary orbitals	407
Deleted orbitals	0
Number of basis functions	457

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3	4

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3	4

Population analysis

Mulliken atomic charges

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-516.2979404104	0.00	0	0.61209
2	-516.2644696319	0.91	7346	0.61614
3	-516.2036024247	2.57	20705	0.60391
4	-516.1954186180	2.79	22501	0.60228

MCLR

Wave function specification


Number of closed shell electrons	76
Number of electrons in active shells	12
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	38
Number of active orbitals	12
Number of secondary orbitals	407
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

LAST_ENERGY

Wave function specification


Number of closed shell electrons	50
Number of electrons in active shells	12
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	12
Number of secondary orbitals	407
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	13
Inactive orbitals	25
Active orbitals	12
Secondary orbitals	407
Deleted orbitals	0
Number of basis functions	457

CI expansion specifications

Number of determinants

427350

Number of root(s) required

CI roots used / Weights

1	2	3	4
0.250	0.250	0.250	0.250

Highest root included in the CI

Root passed to geometry opt.

Energies

Root	Total energy (au)	∆E (eV)	∆E (cm-1)
1	-514.355811	0.00	0
2	-514.347020	0.24	1929
3	-514.248206	2.93	23616
4	-514.237302	3.22	26009

Wave functions / Weights of the most important CSFs

Conf	111111111111	Roots
Conf	111111111111	1	2	3	4

Natural Occupation numbers

Active orbitals

Symmetry 1	Roots
Symmetry 1	1	2	3	4
39a	1.951555	1.938752	1.931688	1.914302
40a	1.951452	1.938198	1.925917	1.923047
41a	1.944637	1.946080	1.921298	1.928705
42a	1.903519	1.853272	1.846106	1.759673
43a	1.908537	1.864088	1.783899	1.828500
44a	0.150659	0.985686	0.485369	0.413397
45a	0.030290	0.043432	0.046794	0.047684
46a	0.053988	0.063445	0.077477	0.081180
47a	0.054326	0.063715	0.074811	0.081535
48a	1.775843	1.005880	1.188470	0.997617

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3	4

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3	4

Population analysis

Mulliken atomic charges

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-516.2988952572	0.00	0	0.61206
2	-516.2661044878	0.89	7197	0.61617
3	-516.2037704609	2.59	20877	0.60372
4	-516.1967221939	2.78	22424	0.60226

Report data

This HTML file

Title:	/RMS-CASPT2/optimizations cyclazine_optS2
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/78
Program:	Molcas 23.06 - 258-gc74317e68
Author:	Pires-Valverde, Danillo
Formula:	C12H9N
Calculation type:	Geometry optimization
Method:	CASSCF CASPT2

GENERAL INFO

Atomic coordinates [Å] (optimized)

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

CASPT2

Wave function specification

Orbital specifications

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis

Mulliken atomic charges

Single-State CASPT2

MCLR

Wave function specification

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

LAST_ENERGY

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

Single-State CASPT2