loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
00a7f19813
BSE-PES/Data/diatomics/HCl/DZ-FC/hcl_hcl-34.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8147 lines
324 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:11:56 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 3.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.09524518 Isotope 1
1 : 0.00000000 0.00000000 -3.30475482 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.3047548248
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0952451752
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.171068 0.000000 1.000000 0.000000
IC 3.171068 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 159371.86 MHz ( 5.316073 cm-1)
@ Nuclear repulsion energy : 5.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 13 5 5 1
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H pz 5
4 Cl s 6
5 Cl s 7
6 Cl s 8
7 Cl s 9
8 Cl pz 12
9 Cl pz 15
10 Cl pz 18
11 Cl dxx 19
12 Cl dyy 22
13 Cl dzz 24
Symmetry B1 ( 2)
14 H px 3
15 Cl px 10
16 Cl px 13
17 Cl px 16
18 Cl dxz 21
Symmetry B2 ( 3)
19 H py 4
20 Cl py 11
21 Cl py 14
22 Cl py 17
23 Cl dyz 23
Symmetry A2 ( 4)
24 Cl dxy 20
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.68558685 -4.28433414 -14.29100042
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.07 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884254 -10.683553 -8.072298 -2.401727 -0.655910
-0.340408 -0.222224 -0.194063 -0.021712
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:11:56 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.955372785 9.61D-01 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003958
@ MULPOP H 0.03; Cl -0.03;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.005858222 2.03D-01 -5.05D-02 5 2 2 0
Virial theorem: -V/T = 2.000242
@ MULPOP H 0.19; Cl -0.19;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.009252825 5.89D-02 -3.39D-03 5 2 2 0
Virial theorem: -V/T = 2.001173
@ MULPOP H 0.20; Cl -0.20;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.009599625 1.16D-02 -3.47D-04 5 2 2 0
Virial theorem: -V/T = 2.000923
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 5 -460.009624298 2.80D-03 -2.47D-05 5 2 2 0
Virial theorem: -V/T = 2.000938
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 6 -460.009625569 5.79D-04 -1.27D-06 5 2 2 0
Virial theorem: -V/T = 2.000946
@ MULPOP H 0.24; Cl -0.24;
-----------------------------------------------------------------------------
@ 7 -460.009625608 4.70D-05 -3.86D-08 5 2 2 0
Virial theorem: -V/T = 2.000947
@ MULPOP H 0.24; Cl -0.24;
-----------------------------------------------------------------------------
@ 8 -460.009625608 8.59D-06 -2.57D-10 5 2 2 0
Virial theorem: -V/T = 2.000947
@ MULPOP H 0.24; Cl -0.24;
-----------------------------------------------------------------------------
@ 9 -460.009625608 7.97D-07 -7.90D-12 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.009625608098 7.97D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.86204496 -10.57754853 -8.04580991 -1.05925243 -0.51844622
0.00920113 0.55555391 0.72481225 0.82365079 0.98884398
1.01583664 1.89901640 3.13641778
2 B1 -8.04240579 -0.46261086 0.75226259 0.95082543 1.48834234
3 B2 -8.04240579 -0.46261086 0.75226259 0.95082543 1.48834234
4 A2 0.98884398
E(LUMO) : 0.00920113 au (symmetry 1)
- E(HOMO) : -0.46261086 au (symmetry 3)
------------------------------------------
gap : 0.47181199 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.009625608098
@ Nuclear repulsion: 5.000000000000
@ Electronic energy: -465.009625608098
@ Final gradient norm: 0.000000796644
Date and time (Linux) : Thu Jan 16 08:11:56 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 -0.0002 -0.0001 0.1178 0.5495 0.5731 2.0404
2 H :s -0.0000 -0.0004 0.0003 -0.0359 -0.0518 0.5468 -2.4095
3 H :pz 0.0000 -0.0001 -0.0001 0.0117 0.0323 -0.0128 0.0544
4 Cl :s 1.0000 0.0001 0.0000 -0.0010 -0.0007 0.0053 -0.0011
5 Cl :s 0.0001 -1.0012 0.0040 -0.0082 -0.0102 0.0276 -0.0102
6 Cl :s 0.0008 -0.0081 -0.0020 0.9596 -0.1853 -0.1507 0.0096
7 Cl :s 0.0002 -0.0018 0.0005 0.0184 -0.0276 -0.2687 0.2502
8 Cl :pz -0.0000 0.0044 1.0001 0.0017 0.0055 -0.0077 0.0194
9 Cl :pz 0.0000 0.0008 0.0002 -0.0122 -0.7172 0.5792 0.3124
10 Cl :pz -0.0000 -0.0009 -0.0012 -0.0030 0.0080 0.3002 -0.4384
11 Cl :dxx -0.0003 0.0027 0.0004 -0.0015 -0.0099 -0.0026 -0.0550
12 Cl :dyy -0.0003 0.0027 0.0004 -0.0015 -0.0099 -0.0026 -0.0550
13 Cl :dzz -0.0003 0.0027 0.0002 0.0043 0.0324 0.0308 0.1476
Orbital 8 9 10 11 12 13
1 H :s -0.2092 0.1312 -0.0000 0.8952 0.1232 -0.0036
2 H :s 0.3129 -0.7228 0.0000 -0.5275 0.5005 0.2201
3 H :pz -0.0947 -0.1723 0.0000 -0.2860 1.0923 -0.0214
4 Cl :s 0.1388 -0.1171 0.0000 0.0441 0.0631 -0.0071
5 Cl :s 0.8955 -0.7516 0.0000 0.2954 0.3907 -0.6641
6 Cl :s 2.1713 -1.7193 0.0000 0.7471 0.6879 -3.7417
7 Cl :s -3.1604 2.7518 -0.0000 -0.9792 -1.5282 -0.1454
8 Cl :pz 0.1106 0.1440 -0.0000 -0.1027 -0.0432 -0.0140
9 Cl :pz 1.0422 1.2657 -0.0000 -0.9515 -0.1160 -0.0944
10 Cl :pz -1.1647 -1.7199 0.0000 1.1072 0.6852 0.1966
11 Cl :dxx 0.2046 -0.0192 -0.5000 0.2428 0.2648 1.0405
12 Cl :dyy 0.2046 -0.0192 0.5000 0.2428 0.2648 1.0405
13 Cl :dzz 0.1285 -0.4147 0.0000 -0.3678 -0.2382 1.0168
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0001 -0.0105 0.0779 -0.2193 0.9831
2 Cl :px 0.9999 0.0005 -0.1898 -0.0163 0.0317
3 Cl :px -0.0032 -0.9745 -1.7979 -0.1317 0.2273
4 Cl :px 0.0011 -0.0282 2.0413 0.1796 -0.3499
5 Cl :dxz -0.0002 0.0072 -0.0427 0.9601 0.2839
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0001 -0.0105 0.0779 -0.2193 0.9831
2 Cl :py 0.9999 0.0005 -0.1898 -0.0163 0.0317
3 Cl :py -0.0032 -0.9745 -1.7979 -0.1317 0.2273
4 Cl :py 0.0011 -0.0282 2.0413 0.1796 -0.3499
5 Cl :dyz -0.0002 0.0072 -0.0427 0.9601 0.2839
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:11:56 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8620
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5775
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0458
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0424
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0424
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster MP2 energy : -460.1645830372269756
Iter. 1: Coupled cluster CC2 energy : -460.1645592392200683
Iter. 2: Coupled cluster CC2 energy : -460.1655996429331594
Iter. 3: Coupled cluster CC2 energy : -460.1657726742967043
Iter. 4: Coupled cluster CC2 energy : -460.1657646784051963
Iter. 5: Coupled cluster CC2 energy : -460.1657647923304921
Iter. 6: Coupled cluster CC2 energy : -460.1657647129697466
Iter. 7: Coupled cluster CC2 energy : -460.1657647180693402
CC2 energy converged to within 0.10D-07 is -460.165764718069
Final 2-norm of the CC vector function: 2.89462353D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0096256081
Total MP2 energy: -460.1645830372
Total CC2 energy: -460.1657647181
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no.431
Start vector guessed from diagonal
... selected element no.303
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3442270226 9.3668937684
2 0.6655562444 18.1107066798
3 0.7934172696 21.5899821619
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.821537695433392
@@ 1 2 -459.500208473664486
@@ 1 3 -459.372347448468133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5785 %
Double Excitation Contribution : 2.4215 %
||T1||/||T2|| : 6.3479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.977216 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.039188 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.073944 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.047273 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.033971 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.033971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4139 %
Double Excitation Contribution : 11.5861 %
||T1||/||T2|| : 2.7624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.918509 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.189093 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.124601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.188057
Printed all double excitations greater than 0.068077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7541 %
Double Excitation Contribution : 6.2459 %
||T1||/||T2|| : 3.8743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | -0.950836 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.056930 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.194287 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.060016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.193653
Printed all double excitations greater than 0.049984
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1443845702 3.9289040133
2 0.6159651142 16.7612633822
3 0.7167579505 19.5039759758
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.021380147885054
@@ 1 2 -459.549799603878625
@@ 1 3 -459.449006767599769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6650 %
Double Excitation Contribution (+/-): 0.0831 % / 0.2519 %
||T1||/||T2|| : 17.2494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.982501 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.015165 |
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.012477 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016473 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.014712 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.014712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199665
Printed all double excitations greater than 0.011575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5489 %
Double Excitation Contribution (+/-): 0.1031 % / 1.3480 %
||T1||/||T2|| : 8.2410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.938266 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.050982 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.024367 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.024367 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.029759 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.029759 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.029759 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.029759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.198544
Printed all double excitations greater than 0.024092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4194 %
Double Excitation Contribution (+/-): 0.1296 % / 0.4510 %
||T1||/||T2|| : 13.0857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.979552 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | -0.015849 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.018735 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.034694 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | 0.015806 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | 0.015806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.015239
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.156
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1485735522 4.0428920121
2 0.6805786846 18.5194880714
3 0.8234241299 22.4065103671
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.017191165878216
@@ 2 2 -459.485186033481057
@@ 2 3 -459.342340588144850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1881 %
Double Excitation Contribution : 4.8119 %
||T1||/||T2|| : 4.4477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.970165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.162871 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.048487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.195129
Printed all double excitations greater than 0.043872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4625 %
Double Excitation Contribution : 7.5375 %
||T1||/||T2|| : 3.5024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.954223 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.061486 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.057063 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.211219 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.074134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.192315
Printed all double excitations greater than 0.054909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4148 %
Double Excitation Contribution : 2.5852 %
||T1||/||T2|| : 6.1386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | -0.979394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.061935 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.042577 |
| 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | 0.035984 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | -0.034452 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.035028 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.035028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.032157
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.606
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1288587971 3.5064262364
2 0.6751192558 18.3709294567
3 0.7839868767 21.3333681162
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.036905920982235
@@ 2 2 -459.490645462285954
@@ 2 3 -459.381777841415271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9089 %
Double Excitation Contribution (+/-): 0.1601 % / 0.9310 %
||T1||/||T2|| : 9.5210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.986861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.067645 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.023456 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.022219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4927 %
Double Excitation Contribution (+/-): 0.7705 % / 1.7369 %
||T1||/||T2|| : 6.2356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.968308 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.076197 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.103379 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.034541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1751 %
Double Excitation Contribution (+/-): 0.1950 % / 0.6299 %
||T1||/||T2|| : 10.9648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.970740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.041087 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.025049 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.023906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018165
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.178
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1485735522 4.0428920121
2 0.6805786846 18.5194880714
3 0.8234241299 22.4065103671
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.017191165878216
@@ 3 2 -459.485186033481057
@@ 3 3 -459.342340588144850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1881 %
Double Excitation Contribution : 4.8119 %
||T1||/||T2|| : 4.4477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.970165 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.162871 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.048487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.195129
Printed all double excitations greater than 0.043872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4625 %
Double Excitation Contribution : 7.5375 %
||T1||/||T2|| : 3.5024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.954223 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.211219 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.074134 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.061486 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.057063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.192315
Printed all double excitations greater than 0.054909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4148 %
Double Excitation Contribution : 2.5852 %
||T1||/||T2|| : 6.1386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | -0.979394 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.042577 |
| 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035984 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.035028 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.061935 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | -0.034452 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.035028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.032157
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.628
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1288587971 3.5064262364
2 0.6751192558 18.3709294567
3 0.7839868767 21.3333681162
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.036905920982235
@@ 3 2 -459.490645462285954
@@ 3 3 -459.381777841415271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9089 %
Double Excitation Contribution (+/-): 0.1601 % / 0.9310 %
||T1||/||T2|| : 9.5210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.986861 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.067645 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.023456 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.022219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4927 %
Double Excitation Contribution (+/-): 0.7705 % / 1.7369 %
||T1||/||T2|| : 6.2356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.968308 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.076197 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.103379 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.034541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1751 %
Double Excitation Contribution (+/-): 0.1950 % / 0.6299 %
||T1||/||T2|| : 10.9648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.970740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.025049 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.023906 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.041087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018165
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8486835449 23.0938540118
2 0.8494440771 23.1145491458
3 0.9411648274 25.6103977233
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.317081173209829
@@ 4 2 -459.316320641007962
@@ 4 3 -459.224599890669765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4363 %
Double Excitation Contribution : 1.5637 %
||T1||/||T2|| : 7.9342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.701503 |
| 3 2 | 1 1 | 3 | | -0.701503 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.031614 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.031614 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.031614 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.031614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9423 %
Double Excitation Contribution : 2.0577 %
||T1||/||T2|| : 6.8990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699769 |
| 3 2 | 1 1 | 3 | | 0.699769 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.031536 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.031536 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.072721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.197932
Printed all double excitations greater than 0.028690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6299 %
Double Excitation Contribution : 93.3701 %
||T1||/||T2|| : 0.2665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | -0.175118 |
| 3 2 | 2 1 | 4 | | -0.175118 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.965748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.051497
Printed all double excitations greater than 0.193256
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.521
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8106107926 22.0578417230
2 0.8515631240 23.1722113471
3 0.9352531086 25.4495316711
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.355153925438628
@@ 4 2 -459.314201594035637
@@ 4 3 -459.230511609488701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5994 %
Double Excitation Contribution (+/-): 0.0986 % / 0.3020 %
||T1||/||T2|| : 15.7676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.704318 |
| 3 2 | 1 1 | 3 | | 0.704318 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014713 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014713 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | -0.013349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199599
Printed all double excitations greater than 0.012659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4059 %
Double Excitation Contribution (+/-): 0.0920 % / 0.5021 %
||T1||/||T2|| : 12.9355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.704974 |
| 3 2 | 1 1 | 3 | | 0.704974 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.037366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5446 %
Double Excitation Contribution (+/-): 0.0853 % / 0.3702 %
||T1||/||T2|| : 14.7842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.699157 |
| 3 2 | 2 1 | 4 | | 0.699157 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.016299 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.015797 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.015797 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.016299 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (+) 172 | 0.016713 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.018594 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.018594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.013497
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.1657647180693402
Iter. 1: Coupled cluster CCSD energy : -460.1795942502285470
Iter. 2: Coupled cluster CCSD energy : -460.1851852049749709
Iter. 3: Coupled cluster CCSD energy : -460.1856729799795858
Iter. 4: Coupled cluster CCSD energy : -460.1856567552596857
Iter. 5: Coupled cluster CCSD energy : -460.1856347718793359
Iter. 6: Coupled cluster CCSD energy : -460.1856415125860167
Iter. 7: Coupled cluster CCSD energy : -460.1856406134245390
Iter. 8: Coupled cluster CCSD energy : -460.1856406381238003
Iter. 9: Coupled cluster CCSD energy : -460.1856406732193250
Iter. 10: Coupled cluster CCSD energy : -460.1856406935843893
Iter. 11: Coupled cluster CCSD energy : -460.1856406965320048
CCSD energy converged to within 0.10D-07 is -460.185640696532
Final 2-norm of the CC vector function: 2.50095003D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0096256081
Total RSTAR energy: -460.1657647181
Total CCSD energy: -460.1856406965
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3428354079 9.3290260061
2 0.5492008211 14.9445145514
3 0.6304363065 17.1550445566
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.842805288597049
@@ 1 2 -459.636439875431904
@@ 1 3 -459.555204390012591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7104 %
Double Excitation Contribution : 6.2896 %
||T1||/||T2|| : 3.8599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.955280 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.051018 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.182782 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.050162 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.059853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.193608
Printed all double excitations greater than 0.050158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.9616 %
Double Excitation Contribution : 53.0384 %
||T1||/||T2|| : 0.9410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.626084 |
| 1 1 | 1 2 | 9 | | 0.186443 |
| 1 1 | 6 2 | 14 | | -0.138933 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.148320 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.517532 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.157616 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.253005 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.253005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.137057
Printed all double excitations greater than 0.145655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7163 %
Double Excitation Contribution : 78.2837 %
||T1||/||T2|| : 0.5267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.352647 |
| 1 1 | 1 2 | 9 | | 0.161114 |
| 1 1 | 2 2 | 10 | | -0.184152 |
| 1 1 | 6 2 | 14 | | -0.128906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.228416 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.563844 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.375231 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.375231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9233
Printed all single excitations greater than 0.093201
Printed all double excitations greater than 0.176956
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1488869038 4.0514187436
2 0.5799905855 15.7823466590
3 0.7165088736 19.4971982484
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.036753792715274
@@ 1 2 -459.605650111075136
@@ 1 3 -459.469131822966631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5476 %
Double Excitation Contribution (+/-): 0.0853 % / 0.3671 %
||T1||/||T2|| : 14.8343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.981878 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.017329 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.014844 |
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.015503 |
| 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | -0.013559 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.015801 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018262 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199547
Printed all double excitations greater than 0.013452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4073 %
Double Excitation Contribution (+/-): 0.1013 % / 4.4914 %
||T1||/||T2|| : 4.5578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.937490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.117725 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.053011 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.051802 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.051802 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.053011 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.051802 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.051802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.195353
Printed all double excitations greater than 0.042861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7017 %
Double Excitation Contribution (+/-): 0.1180 % / 1.1803 %
||T1||/||T2|| : 8.7191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.974656 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.076131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198697
Printed all double excitations greater than 0.022789
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1372172652 3.7338717233
2 0.5604446352 15.2504742972
3 0.6842045010 18.6181515536
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.048423431342428
@@ 2 2 -459.625196061320366
@@ 2 3 -459.501436195581050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7643 %
Double Excitation Contribution : 12.2357 %
||T1||/||T2|| : 2.6782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.930736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.300123 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.070072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.187365
Printed all double excitations greater than 0.069959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9816 %
Double Excitation Contribution : 88.0184 %
||T1||/||T2|| : 0.3690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.294920 |
| 1 2 | 2 1 | 8 | | -0.126739 |
| 1 2 | 6 1 | 12 | | -0.120543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.896470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.069229
Printed all double excitations greater than 0.187636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2732 %
Double Excitation Contribution : 14.7268 %
||T1||/||T2|| : 2.4063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.916621 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.226634 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.116120 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.206200 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.095134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.184687
Printed all double excitations greater than 0.076751
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1231787726 3.3518649071
2 0.5086628108 13.8414191788
3 0.6786927343 18.4681687546
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.062461923956448
@@ 2 2 -459.676977885702115
@@ 2 3 -459.506947962193294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3537 %
Double Excitation Contribution (+/-): 0.1035 % / 2.5427 %
||T1||/||T2|| : 6.0654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.978551 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.134330 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.036216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197336
Printed all double excitations greater than 0.032535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.5925 %
Double Excitation Contribution (+/-): 1.4553 % / 71.9522 %
||T1||/||T2|| : 0.6019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.426345 |
| 1 2 | 2 1 | 8 | | -0.155063 |
| 1 2 | 6 1 | 12 | | -0.228390 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.812503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.103136
Printed all double excitations greater than 0.171356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5060 %
Double Excitation Contribution (+/-): 0.2565 % / 3.2375 %
||T1||/||T2|| : 5.2555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.959155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.091132 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.116396 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.042161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196475
Printed all double excitations greater than 0.037385
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1372172652 3.7338717233
2 0.5604446352 15.2504742972
3 0.6842045010 18.6181515536
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.048423431342428
@@ 3 2 -459.625196061320366
@@ 3 3 -459.501436195581050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7643 %
Double Excitation Contribution : 12.2357 %
||T1||/||T2|| : 2.6782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.930736 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.300123 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.070072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.187365
Printed all double excitations greater than 0.069959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9816 %
Double Excitation Contribution : 88.0184 %
||T1||/||T2|| : 0.3690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.294920 |
| 1 3 | 2 1 | 9 | | -0.126739 |
| 1 3 | 6 1 | 13 | | -0.120543 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.896470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.069229
Printed all double excitations greater than 0.187636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2732 %
Double Excitation Contribution : 14.7268 %
||T1||/||T2|| : 2.4063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.916621 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.206200 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.095134 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.226634 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.116120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.184687
Printed all double excitations greater than 0.076751
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1231787726 3.3518649071
2 0.5086628108 13.8414191788
3 0.6786927343 18.4681687546
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.062461923956448
@@ 3 2 -459.676977885702115
@@ 3 3 -459.506947962193294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3537 %
Double Excitation Contribution (+/-): 0.1035 % / 2.5427 %
||T1||/||T2|| : 6.0654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.978551 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.134330 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.036216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197336
Printed all double excitations greater than 0.032535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.5925 %
Double Excitation Contribution (+/-): 1.4553 % / 71.9522 %
||T1||/||T2|| : 0.6019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.426345 |
| 1 3 | 2 1 | 9 | | -0.155063 |
| 1 3 | 6 1 | 13 | | -0.228390 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.812503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.103136
Printed all double excitations greater than 0.171356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5060 %
Double Excitation Contribution (+/-): 0.2565 % / 3.2375 %
||T1||/||T2|| : 5.2555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.959155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.116396 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.042161 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.091132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196475
Printed all double excitations greater than 0.037385
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5977774735 16.2663525046
2 0.8403650747 22.8674969242
3 0.8435462568 22.9540612933
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.587863222989085
@@ 4 2 -459.345275621835356
@@ 4 3 -459.342094439707978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2629 %
Double Excitation Contribution : 99.7371 %
||T1||/||T2|| : 0.0513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.028515 |
| 2 3 | 2 1 | 7 | | -0.022319 |
| 3 2 | 1 1 | 3 | | -0.028515 |
| 3 2 | 2 1 | 4 | | -0.022319 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.958929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.010254
Printed all double excitations greater than 0.199737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5792 %
Double Excitation Contribution : 3.4208 %
||T1||/||T2|| : 5.3135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.694901 |
| 3 2 | 1 1 | 3 | | -0.694901 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.040012 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.040012 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.040012 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.040012 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | 0.037890 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.037890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196549
Printed all double excitations greater than 0.036991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5953 %
Double Excitation Contribution : 3.4047 %
||T1||/||T2|| : 5.3264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.694909 |
| 3 2 | 1 1 | 3 | | 0.694909 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038302 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038302 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.039426 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.039426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196566
Printed all double excitations greater than 0.036904
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5419734664 14.7478482245
2 0.8050460702 21.9064179222
3 0.8430396637 22.9402761938
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.643667230180313
@@ 4 2 -459.380594626359027
@@ 4 3 -459.342601032809114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7906 %
Double Excitation Contribution (+/-): 0.2235 % / 98.9859 %
||T1||/||T2|| : 0.0893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.049699 |
| 2 3 | 2 1 | 7 | | 0.038507 |
| 3 2 | 1 1 | 3 | | -0.049699 |
| 3 2 | 2 1 | 4 | | -0.038507 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.954893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.017783
Printed all double excitations greater than 0.199208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2072 %
Double Excitation Contribution (+/-): 0.0988 % / 0.6941 %
||T1||/||T2|| : 11.1861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703121 |
| 3 2 | 1 1 | 3 | | 0.703121 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.020160 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019241 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019241 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.020160 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.018827 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.018827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9594 %
Double Excitation Contribution (+/-): 0.1207 % / 0.9200 %
||T1||/||T2|| : 9.7517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.703386 |
| 3 2 | 1 1 | 3 | | 0.703386 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.014316 |
| 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | 0.004794 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.013104 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.007412 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | 0.004794 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.006186 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.007412 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.006186 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.013104 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.008740 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.004905 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.019987 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.006334 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.005238 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.005617 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.004676 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.011979 |
| 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | -0.009509 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.006172 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.011979 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.005085 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.004665 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.010133 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.005340 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.006172 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.011979 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.008740 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | 0.004905 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.019987 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | 0.006334 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | 0.005238 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.005085 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005617 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.004665 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.010133 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.004676 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.005340 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.011979 |
| 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | -0.009509 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.004640 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.016658 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.005895 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.004919 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.010773 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.016415 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.007328 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.004640 |
| 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | 0.006649 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.010061 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.005737 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.006468 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.016867 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.004919 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.010773 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.007328 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.004640 |
| 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | 0.006649 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.004640 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.007047 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.011335 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.010061 |
| 1 1 3 2 | 5 4 1 1 | 12 10 | (-) 147 | -0.004867 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.010061 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.007047 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006804 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.011335 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | 0.007376 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.005737 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.005737 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | -0.010061 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.005737 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.016867 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.006468 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | -0.004096 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | -0.006855 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (-) 189 | -0.004867 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.006850 |
| 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | -0.006997 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | -0.015569 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.006172 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | 0.015569 |
| 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | 0.007581 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (-) 338 | 0.004469 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005663 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.004227 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.004197 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | 0.015569 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | 0.006986 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.019302 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.016567 |
| 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | -0.005596 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | 0.006404 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | 0.006172 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | 0.015569 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (-) 272 | -0.004469 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005663 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.004227 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.004197 |
| 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | 0.004649 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.008192 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.006986 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | -0.019302 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.016567 |
| 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | -0.004649 |
| 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | 0.005596 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | -0.006404 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.008192 |
| 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | -0.007581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.004080
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.1856406965320048
Iter. 1: Coupled cluster CC3 energy : -460.1887873329949343
Iter. 2: Coupled cluster CC3 energy : -460.1891765005174761
Iter. 3: Coupled cluster CC3 energy : -460.1894414713063952
Iter. 4: Coupled cluster CC3 energy : -460.1894646092113135
Iter. 5: Coupled cluster CC3 energy : -460.1894639187401026
Iter. 6: Coupled cluster CC3 energy : -460.1894627191260838
Iter. 7: Coupled cluster CC3 energy : -460.1894624118155548
Iter. 8: Coupled cluster CC3 energy : -460.1894623707876804
Iter. 9: Coupled cluster CC3 energy : -460.1894623750390565
CC3 energy converged to within 0.10D-07 is -460.189462375039
Final 2-norm of the CC vector function: 4.20172590D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0096256081
Total RSTAR energy: -460.1856406965
Total CC3 energy: -460.1894623750
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.630436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3370829330 9.1724932015
2 0.5043014438 13.7227403447
3 0.5854157289 15.9299723211
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.852379442002189
@@ 1 2 -459.685160931247538
@@ 1 3 -459.604046646158281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5281 %
Double Excitation Contribution : 7.4719 %
||T1||/||T2|| : 3.5190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.949701 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.058333 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.208301 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.056628 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.057380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.192383
Printed all double excitations greater than 0.054669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.7929 %
Double Excitation Contribution : 71.2071 %
||T1||/||T2|| : 0.6359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.463818 |
| 1 1 | 1 2 | 9 | | 0.204818 |
| 1 1 | 6 2 | 14 | | -0.117645 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.506723 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.409325 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.409325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.107318
Printed all double excitations greater than 0.168769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8720 %
Double Excitation Contribution : 87.1280 %
||T1||/||T2|| : 0.3844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.117360 |
| 1 1 | 1 2 | 9 | | 0.265691 |
| 1 1 | 2 2 | 10 | | -0.137635 |
| 1 1 | 6 2 | 14 | | -0.144495 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.604712 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.440076 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.440076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.071755
Printed all double excitations greater than 0.186685
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.585416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337259 9.177275
2 0.505482 13.754875
3 0.586425 15.957423
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.586425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337255 9.177175
2 0.505462 13.754319
3 0.586405 15.956882
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.603057720729282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5498 %
Double Excitation Contribution : 7.4502 %
||T1||/||T2|| : 3.5246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.949804 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.058170 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.207859 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.056524 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.057452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.192406
Printed all double excitations greater than 0.054590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1734 %
Double Excitation Contribution : 70.8266 %
||T1||/||T2|| : 0.6418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.467322 |
| 1 1 | 1 2 | 9 | | 0.205266 |
| 1 1 | 6 2 | 14 | | -0.118390 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.508441 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.405627 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.405627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.108025
Printed all double excitations greater than 0.168317
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6272 %
Double Excitation Contribution : 87.3728 %
||T1||/||T2|| : 0.3802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.110909 |
| 1 1 | 1 2 | 9 | | 0.263702 |
| 1 1 | 2 2 | 10 | | -0.138229 |
| 1 1 | 6 2 | 14 | | -0.144152 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.602954 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.442210 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.442210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.071069
Printed all double excitations greater than 0.186947
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337550 9.185212
2 0.507435 13.808005
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337544 9.185036
2 0.507400 13.807044
Converged root to diff. 0.000035 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.682062813194648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5841 %
Double Excitation Contribution : 7.4159 %
||T1||/||T2|| : 3.5333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.949965 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.057842 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.207196 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.056344 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.057583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.192441
Printed all double excitations greater than 0.054464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.8167 %
Double Excitation Contribution : 70.1833 %
||T1||/||T2|| : 0.6518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.473221 |
| 1 1 | 1 2 | 9 | | 0.205941 |
| 1 1 | 6 2 | 14 | | -0.119642 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.511251 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.399365 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.399365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.109209
Printed all double excitations greater than 0.167551
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338114 9.200546
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338112 9.200502
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.851350123396799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6575 %
Double Excitation Contribution : 7.3425 %
||T1||/||T2|| : 3.5524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.950305 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.057390 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.205656 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.055944 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.057828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.192518
Printed all double excitations greater than 0.054194
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.716509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1500498513 4.0830641553
2 0.5734530003 15.6044499182
3 0.7150739571 19.4581521851
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.039412523706403
@@ 1 2 -459.616009374714793
@@ 1 3 -459.474388417943373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5180 %
Double Excitation Contribution (+/-): 0.0880 % / 0.3941 %
||T1||/||T2|| : 14.3684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.981982 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.019251 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.015735 |
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.016188 |
| 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | -0.013941 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016125 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018780 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3650 %
Double Excitation Contribution (+/-): 0.1218 % / 5.5132 %
||T1||/||T2|| : 4.0922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.932920 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.138337 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.054183 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.057351 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.057351 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.054183 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.057351 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.057351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.194283
Printed all double excitations greater than 0.047476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4938 %
Double Excitation Contribution (+/-): 0.1309 % / 1.3753 %
||T1||/||T2|| : 8.0865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.973305 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.084840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024546
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.715074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150050 4.083072
2 0.573453 15.604456
3 0.715075 19.458181
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.474387376341156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5180 %
Double Excitation Contribution (+/-): 0.0880 % / 0.3941 %
||T1||/||T2|| : 14.3684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.981982 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.019251 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.015735 |
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.016188 |
| 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | -0.013941 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016125 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018780 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3650 %
Double Excitation Contribution (+/-): 0.1218 % / 5.5132 %
||T1||/||T2|| : 4.0922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.932920 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.138337 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.054183 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.057351 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.057351 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.054183 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.057351 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.057351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.194283
Printed all double excitations greater than 0.047476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4938 %
Double Excitation Contribution (+/-): 0.1309 % / 1.3753 %
||T1||/||T2|| : 8.0865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.973305 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.084840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024546
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150114 4.084804
2 0.574032 15.620193
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150114 4.084801
2 0.574031 15.620191
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.615430918156051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5196 %
Double Excitation Contribution (+/-): 0.0878 % / 0.3926 %
||T1||/||T2|| : 14.3934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.981978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.019118 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.015689 |
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.016162 |
| 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | -0.013931 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016106 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018757 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199519
Printed all double excitations greater than 0.013862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4397 %
Double Excitation Contribution (+/-): 0.1203 % / 5.4400 %
||T1||/||T2|| : 4.1212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.933232 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.136790 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.054154 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.057022 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.057022 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.054154 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.057022 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.057022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.194360
Printed all double excitations greater than 0.047161
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150285 4.089461
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150285 4.089460
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.039177462604869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5239 %
Double Excitation Contribution (+/-): 0.0873 % / 0.3888 %
||T1||/||T2|| : 14.4580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.981961 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.018812 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.015573 |
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.016069 |
| 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | -0.013885 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016052 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018699 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199523
Printed all double excitations greater than 0.013800
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.684205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1291533497 3.5144414200
2 0.5096018335 13.8669712846
3 0.6748518766 18.3636536991
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.060309025365143
@@ 2 2 -459.679860541571941
@@ 2 3 -459.514610498432887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5459 %
Double Excitation Contribution : 15.4541 %
||T1||/||T2|| : 2.3390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.913054 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.346482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.183898
Printed all double excitations greater than 0.078623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8034 %
Double Excitation Contribution : 87.1966 %
||T1||/||T2|| : 0.3832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.328755 |
| 1 2 | 2 1 | 8 | | -0.080938 |
| 1 2 | 6 1 | 12 | | -0.107347 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.898428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.071564
Printed all double excitations greater than 0.186758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6040 %
Double Excitation Contribution : 15.3960 %
||T1||/||T2|| : 2.3442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.913746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.156517 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.119726 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.271719 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.099976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.183961
Printed all double excitations greater than 0.078476
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.674852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129193 3.515530
2 0.509820 13.872917
3 0.674889 18.364675
Converged root to diff. -0.000038 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.514572976003421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5618 %
Double Excitation Contribution : 15.4382 %
||T1||/||T2|| : 2.3404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.913142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.346263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.183915
Printed all double excitations greater than 0.078583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7985 %
Double Excitation Contribution : 87.2015 %
||T1||/||T2|| : 0.3831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.328624 |
| 1 2 | 2 1 | 8 | | -0.081101 |
| 1 2 | 6 1 | 12 | | -0.107395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.898423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.071550
Printed all double excitations greater than 0.186763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6151 %
Double Excitation Contribution : 15.3849 %
||T1||/||T2|| : 2.3452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.913814 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.156783 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.119773 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.271352 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.099965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.183973
Printed all double excitations greater than 0.078447
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129860 3.533680
2 0.513388 13.969987
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129847 3.533322
2 0.513315 13.968017
Converged root to diff. 0.000072 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.676147192790097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8126 %
Double Excitation Contribution : 15.1874 %
||T1||/||T2|| : 2.3631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.914538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.342800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.184187
Printed all double excitations greater than 0.077942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7236 %
Double Excitation Contribution : 87.2764 %
||T1||/||T2|| : 0.3818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.326532 |
| 1 2 | 2 1 | 8 | | -0.083671 |
| 1 2 | 6 1 | 12 | | -0.108269 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.898283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.071340
Printed all double excitations greater than 0.186844
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131145 3.568638
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131141 3.568532
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.058321215406863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2703 %
Double Excitation Contribution : 14.7297 %
||T1||/||T2|| : 2.4060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.917076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.336419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.184684
Printed all double excitations greater than 0.076759
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.678693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1173930404 3.1944271267
2 0.4560630100 12.4101057900
3 0.6706848967 18.2502644090
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.072069334608727
@@ 2 2 -459.733399365004061
@@ 2 3 -459.518777478300308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5907 %
Double Excitation Contribution (+/-): 0.1092 % / 3.3002 %
||T1||/||T2|| : 5.3227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.974271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.158169 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.039043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196561
Printed all double excitations greater than 0.036929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.0991 %
Double Excitation Contribution (+/-): 1.2980 % / 69.6029 %
||T1||/||T2|| : 0.6406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.481022 |
| 1 2 | 6 1 | 12 | | -0.203218 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.804802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.107887
Printed all double excitations greater than 0.168405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5144 %
Double Excitation Contribution (+/-): 0.6074 % / 3.8782 %
||T1||/||T2|| : 4.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.957465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.070487 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.067819 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.150315 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195463
Printed all double excitations greater than 0.042358
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117414 3.194995
2 0.456259 12.415437
3 0.670712 18.250996
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.518750578279537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5939 %
Double Excitation Contribution (+/-): 0.1092 % / 3.2969 %
||T1||/||T2|| : 5.3254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.974290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.158065 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.039042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196564
Printed all double excitations greater than 0.036911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.0887 %
Double Excitation Contribution (+/-): 1.2988 % / 69.6125 %
||T1||/||T2|| : 0.6405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.480844 |
| 1 2 | 6 1 | 12 | | -0.203298 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.804834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.107868
Printed all double excitations greater than 0.168418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5204 %
Double Excitation Contribution (+/-): 0.6053 % / 3.8744 %
||T1||/||T2|| : 4.6177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.957509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.070559 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.067679 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.150174 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195469
Printed all double excitations greater than 0.042330
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118061 3.212611
2 0.460990 12.544183
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118052 3.212358
2 0.460901 12.541745
Converged root to diff. 0.000090 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.728561716917341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6751 %
Double Excitation Contribution (+/-): 0.1083 % / 3.2165 %
||T1||/||T2|| : 5.3922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.974752 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.155659 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.038828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196647
Printed all double excitations greater than 0.036469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.8635 %
Double Excitation Contribution (+/-): 1.3162 % / 69.8204 %
||T1||/||T2|| : 0.6370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.476756 |
| 1 2 | 2 1 | 8 | | -0.111013 |
| 1 2 | 6 1 | 12 | | -0.205444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.805384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.107449
Printed all double excitations greater than 0.168685
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118919 3.235953
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118918 3.235936
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.070543916635643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7744 %
Double Excitation Contribution (+/-): 0.1074 % / 3.1181 %
||T1||/||T2|| : 5.4774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.975313 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.152672 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.038559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196748
Printed all double excitations greater than 0.035920
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.684205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1291533497 3.5144414200
2 0.5096018335 13.8669712846
3 0.6748518766 18.3636536991
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.060309025365143
@@ 3 2 -459.679860541571941
@@ 3 3 -459.514610498432887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5459 %
Double Excitation Contribution : 15.4541 %
||T1||/||T2|| : 2.3390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.913054 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.346482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.183898
Printed all double excitations greater than 0.078623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8034 %
Double Excitation Contribution : 87.1966 %
||T1||/||T2|| : 0.3832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.328755 |
| 1 3 | 2 1 | 9 | | -0.080938 |
| 1 3 | 6 1 | 13 | | -0.107347 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.898428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.071564
Printed all double excitations greater than 0.186758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6040 %
Double Excitation Contribution : 15.3960 %
||T1||/||T2|| : 2.3442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.913746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.271719 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.099976 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.156517 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.119726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.183961
Printed all double excitations greater than 0.078476
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.674852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129193 3.515530
2 0.509820 13.872917
3 0.674889 18.364675
Converged root to diff. -0.000038 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.514572976003421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5618 %
Double Excitation Contribution : 15.4382 %
||T1||/||T2|| : 2.3404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.913142 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.346263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.183915
Printed all double excitations greater than 0.078583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7985 %
Double Excitation Contribution : 87.2015 %
||T1||/||T2|| : 0.3831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.328624 |
| 1 3 | 2 1 | 9 | | -0.081101 |
| 1 3 | 6 1 | 13 | | -0.107395 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.898423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.071550
Printed all double excitations greater than 0.186763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6151 %
Double Excitation Contribution : 15.3849 %
||T1||/||T2|| : 2.3452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.913814 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.271352 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.099965 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.156783 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.119773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.183973
Printed all double excitations greater than 0.078447
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129860 3.533680
2 0.513388 13.969987
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129847 3.533322
2 0.513315 13.968017
Converged root to diff. 0.000072 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.676147192790097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8126 %
Double Excitation Contribution : 15.1874 %
||T1||/||T2|| : 2.3631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.914538 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.342800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.184187
Printed all double excitations greater than 0.077942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7236 %
Double Excitation Contribution : 87.2764 %
||T1||/||T2|| : 0.3818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.326532 |
| 1 3 | 2 1 | 9 | | -0.083671 |
| 1 3 | 6 1 | 13 | | -0.108269 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.898283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.071340
Printed all double excitations greater than 0.186844
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131145 3.568638
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131141 3.568532
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.058321215406863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2703 %
Double Excitation Contribution : 14.7297 %
||T1||/||T2|| : 2.4060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.917076 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.336419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.184684
Printed all double excitations greater than 0.076759
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.678693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1173930404 3.1944271267
2 0.4560630100 12.4101057900
3 0.6706848967 18.2502644090
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.072069334608727
@@ 3 2 -459.733399365004061
@@ 3 3 -459.518777478300308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5907 %
Double Excitation Contribution (+/-): 0.1092 % / 3.3002 %
||T1||/||T2|| : 5.3227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.974271 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.158169 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.039043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196561
Printed all double excitations greater than 0.036929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.0991 %
Double Excitation Contribution (+/-): 1.2980 % / 69.6029 %
||T1||/||T2|| : 0.6406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.481022 |
| 1 3 | 6 1 | 13 | | -0.203218 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.804802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.107887
Printed all double excitations greater than 0.168405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5144 %
Double Excitation Contribution (+/-): 0.6074 % / 3.8782 %
||T1||/||T2|| : 4.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.957465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.067819 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.150315 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045712 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.070487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195463
Printed all double excitations greater than 0.042358
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117414 3.194995
2 0.456259 12.415437
3 0.670712 18.250996
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.518750578279537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5939 %
Double Excitation Contribution (+/-): 0.1092 % / 3.2969 %
||T1||/||T2|| : 5.3254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.974290 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.158065 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.039042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196564
Printed all double excitations greater than 0.036911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.0887 %
Double Excitation Contribution (+/-): 1.2988 % / 69.6125 %
||T1||/||T2|| : 0.6405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.480844 |
| 1 3 | 6 1 | 13 | | -0.203298 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.804834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.107868
Printed all double excitations greater than 0.168418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5204 %
Double Excitation Contribution (+/-): 0.6053 % / 3.8744 %
||T1||/||T2|| : 4.6177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.957509 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.067679 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.150174 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045685 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.070559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195469
Printed all double excitations greater than 0.042330
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118061 3.212611
2 0.460990 12.544183
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118052 3.212358
2 0.460901 12.541745
Converged root to diff. 0.000090 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.728561716917341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6751 %
Double Excitation Contribution (+/-): 0.1083 % / 3.2165 %
||T1||/||T2|| : 5.3922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.974752 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.155659 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.038828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196647
Printed all double excitations greater than 0.036469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.8635 %
Double Excitation Contribution (+/-): 1.3162 % / 69.8204 %
||T1||/||T2|| : 0.6370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.476756 |
| 1 3 | 2 1 | 9 | | -0.111013 |
| 1 3 | 6 1 | 13 | | -0.205444 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.805384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.107449
Printed all double excitations greater than 0.168685
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118919 3.235953
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118918 3.235936
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.070543916635643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7744 %
Double Excitation Contribution (+/-): 0.1074 % / 3.1181 %
||T1||/||T2|| : 5.4774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.975313 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.152672 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.038559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196748
Printed all double excitations greater than 0.035920
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.843546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4934143881 13.4264884900
2 0.8378385495 22.7987466762
3 0.8407723886 22.8785805003
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.696047986913243
@@ 4 2 -459.351623825545005
@@ 4 3 -459.348689986402292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1056 %
Double Excitation Contribution : 99.8944 %
||T1||/||T2|| : 0.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.015018 |
| 2 3 | 2 1 | 7 | | -0.017360 |
| 3 2 | 1 1 | 3 | | -0.015018 |
| 3 2 | 2 1 | 4 | | -0.017360 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.971723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.006500
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2095 %
Double Excitation Contribution : 3.7905 %
||T1||/||T2|| : 5.0381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693561 |
| 3 2 | 1 1 | 3 | | -0.693561 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.040568 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.040568 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.040568 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.040568 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | 0.044527 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.044527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196173
Printed all double excitations greater than 0.038938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1197 %
Double Excitation Contribution : 3.8803 %
||T1||/||T2|| : 4.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693219 |
| 3 2 | 1 1 | 3 | | 0.693219 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.045545 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.045545 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.046521 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.046521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196081
Printed all double excitations greater than 0.039397
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.840772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493587 13.431176
2 0.837841 22.798810
3 0.840776 22.878667
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.348686811959396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1057 %
Double Excitation Contribution : 99.8943 %
||T1||/||T2|| : 0.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.015037 |
| 2 3 | 2 1 | 7 | | -0.017363 |
| 3 2 | 1 1 | 3 | | -0.015037 |
| 3 2 | 2 1 | 4 | | -0.017363 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.971704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.006504
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2095 %
Double Excitation Contribution : 3.7905 %
||T1||/||T2|| : 5.0381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693561 |
| 3 2 | 1 1 | 3 | | -0.693561 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.040568 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.040568 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.040568 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.040568 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | 0.044527 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.044527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196173
Printed all double excitations greater than 0.038938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1197 %
Double Excitation Contribution : 3.8803 %
||T1||/||T2|| : 4.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693219 |
| 3 2 | 1 1 | 3 | | 0.693219 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.045545 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.045545 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.046521 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.046521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196081
Printed all double excitations greater than 0.039397
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.837841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493768 13.436111
2 0.837843 22.798877
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.351619019585712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1058 %
Double Excitation Contribution : 99.8942 %
||T1||/||T2|| : 0.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.015046 |
| 2 3 | 2 1 | 7 | | -0.017370 |
| 3 2 | 1 1 | 3 | | -0.015046 |
| 3 2 | 2 1 | 4 | | -0.017370 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.971679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.006507
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2095 %
Double Excitation Contribution : 3.7905 %
||T1||/||T2|| : 5.0381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693561 |
| 3 2 | 1 1 | 3 | | -0.693561 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.040568 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.040568 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.040568 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.040568 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | 0.044527 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.044527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196173
Printed all double excitations greater than 0.038938
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511190 13.910185
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510457 13.890245
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510488 13.891094
Converged root to diff. -0.000031 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.678974038343313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1221 %
Double Excitation Contribution : 99.8779 %
||T1||/||T2|| : 0.0350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.016921 |
| 2 3 | 2 1 | 7 | | -0.017974 |
| 3 2 | 1 1 | 3 | | -0.016921 |
| 3 2 | 2 1 | 4 | | -0.017974 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.969510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.006990
Printed all double excitations greater than 0.199878
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.843040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4364742803 11.8770693397
2 0.8022786733 21.8311132239
3 0.8401510322 22.8616725310
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.752988094714283
@@ 4 2 -459.387183701693459
@@ 4 3 -459.349311342862393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3004 %
Double Excitation Contribution (+/-): 0.1675 % / 99.5321 %
||T1||/||T2|| : 0.0549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.025648 |
| 2 3 | 2 1 | 7 | | 0.029053 |
| 3 2 | 1 1 | 3 | | -0.025648 |
| 3 2 | 2 1 | 4 | | -0.029053 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.970407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.010961
Printed all double excitations greater than 0.199699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0776 %
Double Excitation Contribution (+/-): 0.1038 % / 0.8187 %
||T1||/||T2|| : 10.3638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702649 |
| 3 2 | 1 1 | 3 | | 0.702649 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.025977 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019536 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019536 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.025977 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.021793 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.021793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7339 %
Double Excitation Contribution (+/-): 0.1592 % / 1.1070 %
||T1||/||T2|| : 8.8307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.702605 |
| 3 2 | 1 1 | 3 | | 0.702605 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.026636 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.026636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022504
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.840151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436660 11.882131
2 0.802280 21.831162
3 0.840153 22.861732
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.349309152930971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3009 %
Double Excitation Contribution (+/-): 0.1676 % / 99.5316 %
||T1||/||T2|| : 0.0549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.025681 |
| 2 3 | 2 1 | 7 | | 0.029067 |
| 3 2 | 1 1 | 3 | | -0.025681 |
| 3 2 | 2 1 | 4 | | -0.029067 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.970385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.010971
Printed all double excitations greater than 0.199699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0776 %
Double Excitation Contribution (+/-): 0.1038 % / 0.8187 %
||T1||/||T2|| : 10.3638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702649 |
| 3 2 | 1 1 | 3 | | 0.702649 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.025977 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019536 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019536 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.025977 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.021793 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.021793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7339 %
Double Excitation Contribution (+/-): 0.1592 % / 1.1070 %
||T1||/||T2|| : 8.8307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.702605 |
| 3 2 | 1 1 | 3 | | 0.702605 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.026636 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.026636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022505
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.802280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439033 11.946708
2 0.802319 21.832209
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.387143424915621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3070 %
Double Excitation Contribution (+/-): 0.1687 % / 99.5243 %
||T1||/||T2|| : 0.0555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.026098 |
| 2 3 | 2 1 | 7 | | 0.029223 |
| 3 2 | 1 1 | 3 | | -0.026098 |
| 3 2 | 2 1 | 4 | | -0.029223 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.970043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.011082
Printed all double excitations greater than 0.199693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0786 %
Double Excitation Contribution (+/-): 0.1036 % / 0.8178 %
||T1||/||T2|| : 10.3698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702653 |
| 3 2 | 1 1 | 3 | | 0.702653 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.025947 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019529 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019529 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.025947 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.021783 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.021783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019198
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457094 12.438147
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456354 12.418037
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456385 12.418866
Converged root to diff. -0.000030 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.733077447620587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3589 %
Double Excitation Contribution (+/-): 0.1770 % / 99.4641 %
||T1||/||T2|| : 0.0600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.029575 |
| 2 3 | 2 1 | 7 | | 0.030326 |
| 3 2 | 1 1 | 3 | | -0.029575 |
| 3 2 | 2 1 | 4 | | -0.030326 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.967557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.011981
Printed all double excitations greater than 0.199641
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0096256081
Total MP2 energy: -460.1645830372
Total CC2 energy: -460.1657647181
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3442270 | 9.36689 | 75549.098 | 97.58 |
| ^1A1 | 2 | 0.6655562 | 18.11071 | 146072.710 | 88.41 |
| ^1A1 | 3 | 0.7934173 | 21.58998 | 174134.961 | 93.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1443846 | 3.92890 | 31688.750 | 99.67 |
| ^3A1 | 2 | 0.6159651 | 16.76126 | 135188.715 | 98.55 |
| ^3A1 | 3 | 0.7167580 | 19.50398 | 157310.186 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1485736 | 4.04289 | 32608.125 | 95.19 |
| ^1B1 | 2 | 0.6805787 | 18.51949 | 149369.755 | 92.46 |
| ^1B1 | 3 | 0.8234241 | 22.40651 | 180720.706 | 97.41 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1288588 | 3.50643 | 28281.237 | 98.91 |
| ^3B1 | 2 | 0.6751193 | 18.37093 | 148171.548 | 97.49 |
| ^3B1 | 3 | 0.7839869 | 21.33337 | 172065.229 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1485736 | 4.04289 | 32608.125 | 95.19 |
| ^1B2 | 2 | 0.6805787 | 18.51949 | 149369.755 | 92.46 |
| ^1B2 | 3 | 0.8234241 | 22.40651 | 180720.706 | 97.41 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1288588 | 3.50643 | 28281.237 | 98.91 |
| ^3B2 | 2 | 0.6751193 | 18.37093 | 148171.548 | 97.49 |
| ^3B2 | 3 | 0.7839869 | 21.33337 | 172065.229 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8486835 | 23.09385 | 186264.506 | 98.44 |
| ^1A2 | 2 | 0.8494441 | 23.11455 | 186431.424 | 97.94 |
| ^1A2 | 3 | 0.9411648 | 25.61040 | 206561.802 | 6.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8106108 | 22.05784 | 177908.503 | 99.60 |
| ^3A2 | 2 | 0.8515631 | 23.17221 | 186896.501 | 99.41 |
| ^3A2 | 3 | 0.9352531 | 25.44953 | 205264.329 | 99.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8215376954
2 ^1A1 -459.5002084737
3 ^1A1 -459.3723474485
1 ^3A1 -460.0213801479
2 ^3A1 -459.5497996039
3 ^3A1 -459.4490067676
1 ^1B1 -460.0171911659
2 ^1B1 -459.4851860335
3 ^1B1 -459.3423405881
1 ^3B1 -460.0369059210
2 ^3B1 -459.4906454623
3 ^3B1 -459.3817778414
1 ^1B2 -460.0171911659
2 ^1B2 -459.4851860335
3 ^1B2 -459.3423405881
1 ^3B2 -460.0369059210
2 ^3B2 -459.4906454623
3 ^3B2 -459.3817778414
1 ^1A2 -459.3170811732
2 ^1A2 -459.3163206410
3 ^1A2 -459.2245998907
1 ^3A2 -459.3551539254
2 ^3A2 -459.3142015940
3 ^3A2 -459.2305116095
Total SCF energy: -460.0096256081
Total RSTAR energy: -460.1657647181
Total CCSD energy: -460.1856406965
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3428354 | 9.32903 | 75243.674 | 93.71 |
| ^1A1 | 2 | 0.5492008 | 14.94451 | 120535.647 | 46.96 |
| ^1A1 | 3 | 0.6304363 | 17.15504 | 138364.775 | 21.72 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1488869 | 4.05142 | 32676.898 | 99.55 |
| ^3A1 | 2 | 0.5799906 | 15.78235 | 127293.219 | 95.41 |
| ^3A1 | 3 | 0.7165089 | 19.49720 | 157255.519 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1372173 | 3.73387 | 30115.708 | 87.76 |
| ^1B1 | 2 | 0.5604446 | 15.25047 | 123003.379 | 11.98 |
| ^1B1 | 3 | 0.6842045 | 18.61815 | 150165.529 | 85.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1231788 | 3.35186 | 27034.615 | 97.35 |
| ^3B1 | 2 | 0.5086628 | 13.84142 | 111638.582 | 26.59 |
| ^3B1 | 3 | 0.6786927 | 18.46817 | 148955.836 | 96.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1372173 | 3.73387 | 30115.708 | 87.76 |
| ^1B2 | 2 | 0.5604446 | 15.25047 | 123003.379 | 11.98 |
| ^1B2 | 3 | 0.6842045 | 18.61815 | 150165.529 | 85.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1231788 | 3.35186 | 27034.615 | 97.35 |
| ^3B2 | 2 | 0.5086628 | 13.84142 | 111638.582 | 26.59 |
| ^3B2 | 3 | 0.6786927 | 18.46817 | 148955.836 | 96.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5977775 | 16.26635 | 131196.989 | 0.26 |
| ^1A2 | 2 | 0.8403651 | 22.86750 | 184438.813 | 96.58 |
| ^1A2 | 3 | 0.8435463 | 22.95406 | 185137.002 | 96.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5419735 | 14.74785 | 118949.426 | 0.79 |
| ^3A2 | 2 | 0.8050461 | 21.90642 | 176687.188 | 99.21 |
| ^3A2 | 3 | 0.8430397 | 22.94028 | 185025.818 | 98.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8428052886
2 ^1A1 -459.6364398754
3 ^1A1 -459.5552043900
1 ^3A1 -460.0367537927
2 ^3A1 -459.6056501111
3 ^3A1 -459.4691318230
1 ^1B1 -460.0484234313
2 ^1B1 -459.6251960613
3 ^1B1 -459.5014361956
1 ^3B1 -460.0624619240
2 ^3B1 -459.6769778857
3 ^3B1 -459.5069479622
1 ^1B2 -460.0484234313
2 ^1B2 -459.6251960613
3 ^1B2 -459.5014361956
1 ^3B2 -460.0624619240
2 ^3B2 -459.6769778857
3 ^3B2 -459.5069479622
1 ^1A2 -459.5878632230
2 ^1A2 -459.3452756218
3 ^1A2 -459.3420944397
1 ^3A2 -459.6436672302
2 ^3A2 -459.3805946264
3 ^3A2 -459.3426010328
Total SCF energy: -460.0096256081
Total RSTAR energy: -460.1856406965
Total CC3 energy: -460.1894623750
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3381123 | 9.20050 | 74207.061 | 92.66 |
| ^1A1 | 2 | 0.5073996 | 13.80704 | 111361.331 | 29.82 |
| ^1A1 | 3 | 0.5864047 | 15.95688 | 128700.944 | 12.63 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1502849 | 4.08946 | 32983.725 | 99.52 |
| ^3A1 | 2 | 0.5740315 | 15.62019 | 125985.341 | 94.44 |
| ^3A1 | 3 | 0.7150750 | 19.45818 | 156940.820 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1311412 | 3.56853 | 28782.157 | 85.27 |
| ^1B1 | 2 | 0.5133152 | 13.96802 | 112659.659 | 12.72 |
| ^1B1 | 3 | 0.6748894 | 18.36467 | 148121.101 | 84.62 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1189185 | 3.23594 | 26099.585 | 96.77 |
| ^3B1 | 2 | 0.4609007 | 12.54174 | 101156.001 | 28.86 |
| ^3B1 | 3 | 0.6707118 | 18.25100 | 147204.223 | 95.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1311412 | 3.56853 | 28782.157 | 85.27 |
| ^1B2 | 2 | 0.5133152 | 13.96802 | 112659.659 | 12.72 |
| ^1B2 | 3 | 0.6748894 | 18.36467 | 148121.101 | 84.62 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1189185 | 3.23594 | 26099.585 | 96.77 |
| ^3B2 | 2 | 0.4609007 | 12.54174 | 101156.001 | 28.86 |
| ^3B2 | 3 | 0.6707118 | 18.25100 | 147204.223 | 95.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5104883 | 13.89109 | 112039.238 | 0.12 |
| ^1A2 | 2 | 0.8378434 | 22.79888 | 183885.360 | 96.21 |
| ^1A2 | 3 | 0.8407756 | 22.87867 | 184528.905 | 96.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4563849 | 12.41887 | 100164.913 | 0.36 |
| ^3A2 | 2 | 0.8023190 | 21.83221 | 176088.654 | 99.08 |
| ^3A2 | 3 | 0.8401532 | 22.86173 | 184392.317 | 98.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8513501234
2 ^1A1 -459.6820628132
3 ^1A1 -459.6030577207
1 ^3A1 -460.0391774626
2 ^3A1 -459.6154309182
3 ^3A1 -459.4743873763
1 ^1B1 -460.0583212154
2 ^1B1 -459.6761471928
3 ^1B1 -459.5145729760
1 ^3B1 -460.0705439166
2 ^3B1 -459.7285617169
3 ^3B1 -459.5187505783
1 ^1B2 -460.0583212154
2 ^1B2 -459.6761471928
3 ^1B2 -459.5145729760
1 ^3B2 -460.0705439166
2 ^3B2 -459.7285617169
3 ^3B2 -459.5187505783
1 ^1A2 -459.6789740383
2 ^1A2 -459.3516190196
3 ^1A2 -459.3486868120
1 ^3A2 -459.7330774476
2 ^3A2 -459.3871434249
3 ^3A2 -459.3493091529
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 172.590 69.102
Date and time (Linux) : Thu Jan 16 08:13:05 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 53 seconds
Total wall time used in DALTON: 1 minute 9 seconds
Date and time (Linux) : Thu Jan 16 08:13:05 2020
Host name : nazare094.cluster
Reference in New Issue View Git Blame Copy Permalink