loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
1f055f22a6
BSE-PES/Data/diatomics/LIH/DZ/lih_lih-24.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8172 lines
337 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) : Wed Oct 9 17:20:07 2019
Host name : nazare086.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
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
*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=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.400
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
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"
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
----------------------------
3 : 0.00000000 0.00000000 -0.30144956 Isotope 1
1 : 0.00000000 0.00000000 2.09855044 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
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
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
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
H 1 1.0000 7 5 [4s1p|2s1p]
----------------------------------------------------------------------
total: 2 4.0000 34 20
----------------------------------------------------------------------
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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3014495571
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0985504429
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.421406 0.000000 1.000000 0.000000
IC 1.421406 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 355548.74 MHz ( 11.859830 cm-1)
@ Nuclear repulsion energy : 1.250000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 11 4 4 1
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 H s 16
10 H s 17
11 H pz 20
Symmetry B1 ( 2)
12 Li px 4
13 Li px 7
14 Li dxz 12
15 H px 18
Symmetry B2 ( 3)
16 Li py 5
17 Li py 8
18 Li dyz 14
19 H py 19
Symmetry A2 ( 4)
20 Li dxy 11
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 1.19420177 3.03535794 10.12486426
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
HERMIT - Megabytes written: 0.069
Total CPU time used in HERMIT: 0.03 seconds
Total wall time used in HERMIT: 0.03 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: 4 1 1 0
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
-2.495534 -0.577363 -0.165109 -0.065994
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:20:07 2019
Host name : nazare086.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 4
@ 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 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 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
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 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 -7.93243592423 4.87D-01 -7.93D+00 2 0 0 0
Virial theorem: -V/T = 1.949979
@ MULPOP Li 0.60; H -0.60;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.95908830955 1.30D-01 -2.67D-02 2 0 0 0
Virial theorem: -V/T = 1.973027
@ MULPOP Li 0.14; H -0.14;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.96154716693 2.27D-02 -2.46D-03 2 0 0 0
Virial theorem: -V/T = 1.978386
@ MULPOP Li -0.02; H 0.02;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.96170506915 3.85D-03 -1.58D-04 2 0 0 0
Virial theorem: -V/T = 1.978925
@ MULPOP Li -0.05; H 0.05;
-----------------------------------------------------------------------------
@ 5 -7.96171211153 8.66D-04 -7.04D-06 2 0 0 0
Virial theorem: -V/T = 1.978954
@ MULPOP Li -0.05; H 0.05;
-----------------------------------------------------------------------------
@ 6 -7.96171257455 1.36D-04 -4.63D-07 2 0 0 0
Virial theorem: -V/T = 1.978978
@ MULPOP Li -0.05; H 0.05;
-----------------------------------------------------------------------------
@ 7 -7.96171258564 1.33D-05 -1.11D-08 2 0 0 0
Virial theorem: -V/T = 1.978983
@ MULPOP Li -0.05; H 0.05;
-----------------------------------------------------------------------------
@ 8 -7.96171258571 1.54D-06 -6.72D-11 2 0 0 0
Virial theorem: -V/T = 1.978983
@ MULPOP Li -0.05; H 0.05;
-----------------------------------------------------------------------------
@ 9 -7.96171258571 1.88D-07 -7.00D-13 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.961712585710 1.88D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.43219471 -0.31657685 0.00647296 0.09718046 0.15106975
0.31713987 0.37380111 0.70526485 0.91148932 0.98830699
2.07754216
2 B1 0.04513537 0.18397029 0.36724877 1.81726796
3 B2 0.04513537 0.18397029 0.36724877 1.81726796
4 A2 0.37380111
E(LUMO) : 0.00647296 au (symmetry 1)
- E(HOMO) : -0.31657685 au (symmetry 1)
------------------------------------------
gap : 0.32304982 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.021 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.961712585710
@ Nuclear repulsion: 1.250000000000
@ Electronic energy: -9.211712585710
@ Final gradient norm: 0.000000187560
Date and time (Linux) : Wed Oct 9 17:20:07 2019
Host name : nazare086.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9931 -0.0277 -0.0925 0.0164 0.2281 -0.1735 -0.0000
2 Li :s -0.0109 0.4020 -0.0202 0.0309 0.9028 -0.5029 0.0000
3 Li :s -0.0020 0.0697 0.8611 -0.7769 -1.5123 0.3934 -0.0000
4 Li :pz -0.0190 0.3655 -0.1374 0.3617 -0.9772 -0.4575 -0.0000
5 Li :pz 0.0038 -0.0261 -0.5062 -1.0649 0.3943 0.2205 -0.0000
6 Li :dxx 0.0006 -0.0248 -0.0220 0.0172 0.1218 -0.2911 -0.5000
7 Li :dyy 0.0006 -0.0248 -0.0220 0.0172 0.1218 -0.2911 0.5000
8 Li :dzz -0.0047 0.0351 0.0315 0.0130 0.0811 0.4439 -0.0000
9 H :s 0.0143 0.7335 -0.1224 0.1603 -0.0047 0.1684 -0.0000
10 H :s 0.0139 -0.2536 -0.1172 0.3532 0.5202 0.0492 0.0000
11 H :pz -0.0009 -0.0215 0.0088 -0.0081 -0.0415 -0.0046 -0.0000
Orbital 8 9 10 11
1 Li :s -0.6922 -1.3876 -1.8789 2.0701
2 Li :s -3.1198 -2.6408 -5.1318 5.0324
3 Li :s -0.5033 0.3228 0.4230 -0.2697
4 Li :pz 0.3254 -2.3379 -2.8162 2.5323
5 Li :pz -0.1469 -0.0400 0.4224 -0.2860
6 Li :dxx 0.8842 0.1260 0.9755 -0.8089
7 Li :dyy 0.8842 0.1260 0.9755 -0.8089
8 Li :dzz 1.1026 -0.7451 -0.3189 -0.0001
9 H :s -0.7676 -1.4353 1.9278 -0.0473
10 H :s 0.5676 5.5111 2.1797 -3.8072
11 H :pz -0.0025 0.1414 0.0317 1.2232
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0607 -1.2722 0.1410 -0.2963
2 Li :px 0.9589 0.8519 -0.0446 0.1076
3 Li :dxz -0.0513 0.1066 0.9986 -0.3405
4 H :px 0.0100 -0.0079 -0.0162 1.0873
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0607 -1.2722 0.1410 -0.2963
2 Li :py 0.9589 0.8519 -0.0446 0.1076
3 Li :dyz -0.0513 0.1066 0.9986 -0.3405
4 H :py 0.0100 -0.0079 -0.0162 1.0873
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :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) : Wed Oct 9 17:20:07 2019
Host name : nazare086.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster MP2 energy : -7.9875608578256330
Iter. 1: Coupled cluster CC2 energy : -7.9875594422403040
Iter. 2: Coupled cluster CC2 energy : -7.9876555794287150
Iter. 3: Coupled cluster CC2 energy : -7.9876628530684943
Iter. 4: Coupled cluster CC2 energy : -7.9876604212199647
Iter. 5: Coupled cluster CC2 energy : -7.9876607177002077
Iter. 6: Coupled cluster CC2 energy : -7.9876607476162462
Iter. 7: Coupled cluster CC2 energy : -7.9876607378221243
CC2 energy converged to within 0.10D-07 is -7.987660737822
Final 2-norm of the CC vector function: 1.62624706D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9617125857
Total MP2 energy: -7.9875608578
Total CC2 energy: -7.9876607378
+--------------------------------------------+
! 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: 264
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1496541199 4.0722957541
2 0.2554348152 6.9507348967
3 0.2891833069 7.8690780724
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.838006617962646
@@ 1 2 -7.732225922633551
@@ 1 3 -7.698477430878211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3982 %
Double Excitation Contribution : 3.6018 %
||T1||/||T2|| : 5.1734
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 | 10 | | 0.930356 |
| 1 1 | 3 2 | 12 | | 0.279779 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.086482 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.113859 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078220 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.039712 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.047499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196365
Printed all double excitations greater than 0.037957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1906 %
Double Excitation Contribution : 2.8094 %
||T1||/||T2|| : 5.8817
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 | 11 | | 0.969432 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.050311 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.117159 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.053578 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.042569 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.040591 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.041722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197171
Printed all double excitations greater than 0.033523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0819 %
Double Excitation Contribution : 3.9181 %
||T1||/||T2|| : 4.9520
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 | 10 | | -0.292883 |
| 1 1 | 3 2 | 12 | | 0.924861 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.039681 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.094149 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.108778 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.081101 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.042814 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.053290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196043
Printed all double excitations greater than 0.039588
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1307098014 3.5567946254
2 0.2244870292 6.1086028005
3 0.2893179137 7.8727409084
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.856950936440073
@@ 1 2 -7.763173708664976
@@ 1 3 -7.698342824127451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5034 %
Double Excitation Contribution (+/-): 0.0022 % / 0.4944 %
||T1||/||T2|| : 14.1548
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 | 10 | | 0.889906 |
| 1 1 | 2 2 | 11 | | -0.336827 |
| 1 1 | 3 2 | 12 | | 0.241289 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038475 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.036385 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.017569 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.019669 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.025313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.014094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3910 %
Double Excitation Contribution (+/-): 0.0013 % / 0.6077 %
||T1||/||T2|| : 12.7747
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 | 10 | | 0.303584 |
| 1 1 | 2 2 | 11 | | 0.908684 |
| 1 1 | 3 2 | 12 | | 0.219904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053921 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.017524 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.025575 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.024356 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.024110 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.021852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0747 %
Double Excitation Contribution (+/-): 0.0021 % / 0.9232 %
||T1||/||T2|| : 10.3475
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 | 10 | | -0.305012 |
| 1 1 | 3 2 | 12 | | 0.936599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.036002 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.037280 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.051861 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.040496 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.019812 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.020512 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.026112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019239
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1877400457 5.1086665161
2 0.2927708354 7.9666996888
3 0.4586901989 12.4815952361
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.799920692086284
@@ 2 2 -7.694889902375754
@@ 2 3 -7.528970538905574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6620 %
Double Excitation Contribution : 4.3380 %
||T1||/||T2|| : 4.6960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.904940 |
| 2 1 | 2 2 | 6 | | -0.367795 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.092294 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.117736 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.084253 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.043995 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.042575 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.050164 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2223 %
Double Excitation Contribution : 3.7777 %
||T1||/||T2|| : 5.0469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.368020 |
| 2 1 | 2 2 | 6 | | 0.908514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069527 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.077512 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.087034 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.090021 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.040300 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.055740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.196186
Printed all double excitations greater than 0.038873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0145 %
Double Excitation Contribution : 2.9855 %
||T1||/||T2|| : 5.7005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.983464 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.042061 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.040146 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.056046 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.083832 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.071969 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.048318 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.043408 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.060247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.196992
Printed all double excitations greater than 0.034557
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1665651955 4.5324695308
2 0.2788815686 7.5887535136
3 0.4124762587 11.2240499531
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.821095542321808
@@ 2 2 -7.708779169173842
@@ 2 3 -7.575184479118208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4618 %
Double Excitation Contribution (+/-): 0.0015 % / 0.5366 %
||T1||/||T2|| : 13.5946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.839463 |
| 2 1 | 2 2 | 6 | | -0.501133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027844 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.042403 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028648 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.017977 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.018794 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.021551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1820 %
Double Excitation Contribution (+/-): 0.0014 % / 0.8165 %
||T1||/||T2|| : 11.0117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.524833 |
| 2 1 | 2 2 | 6 | | 0.825669 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027815 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040556 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.025454 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.029411 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.040545 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027416 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.020792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4081 %
Double Excitation Contribution (+/-): 0.0016 % / 0.5903 %
||T1||/||T2|| : 12.9589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | 0.253003 |
| 2 1 | 3 2 | 7 | | 0.960778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.020194 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.018564 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.033078 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.038723 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030793 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.017587 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.018922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015388
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1877400457 5.1086665161
2 0.2927708354 7.9666996888
3 0.4586901989 12.4815952361
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.799920692086284
@@ 3 2 -7.694889902375754
@@ 3 3 -7.528970538905574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6620 %
Double Excitation Contribution : 4.3380 %
||T1||/||T2|| : 4.6960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.904940 |
| 3 1 | 2 2 | 6 | | -0.367795 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.092294 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.117736 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.084253 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.043995 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.042575 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.050164 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2223 %
Double Excitation Contribution : 3.7777 %
||T1||/||T2|| : 5.0469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.368020 |
| 3 1 | 2 2 | 6 | | 0.908514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069527 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.077512 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.087034 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.090021 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.040300 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.055740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.196186
Printed all double excitations greater than 0.038873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0145 %
Double Excitation Contribution : 2.9855 %
||T1||/||T2|| : 5.7005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.983464 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.042061 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.040146 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.056046 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.083832 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.071969 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.048318 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.043408 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.060247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.196992
Printed all double excitations greater than 0.034557
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1665651955 4.5324695308
2 0.2788815686 7.5887535136
3 0.4124762587 11.2240499531
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.821095542321808
@@ 3 2 -7.708779169173845
@@ 3 3 -7.575184479118208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4618 %
Double Excitation Contribution (+/-): 0.0015 % / 0.5366 %
||T1||/||T2|| : 13.5946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.839463 |
| 3 1 | 2 2 | 6 | | -0.501133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027844 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.042403 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028648 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.017977 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.018794 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.021551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1820 %
Double Excitation Contribution (+/-): 0.0014 % / 0.8165 %
||T1||/||T2|| : 11.0117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.524833 |
| 3 1 | 2 2 | 6 | | 0.825669 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027815 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040556 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.025454 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.029411 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.040545 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027416 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.020792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4081 %
Double Excitation Contribution (+/-): 0.0016 % / 0.5903 %
||T1||/||T2|| : 12.9589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | 0.253003 |
| 3 1 | 3 2 | 7 | | 0.960778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.020194 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.018564 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.033078 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.038723 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030793 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.017587 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.018922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015388
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4451998858 12.1145051430
2 0.7240436264 19.7022293035
3 0.8622593719 23.4632710570
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.542460852012095
@@ 4 2 -7.263617111395400
@@ 4 3 -7.125401365937146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5165 %
Double Excitation Contribution : 4.4835 %
||T1||/||T2|| : 4.6157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.977324 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.048305 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.043465 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.043465 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.054879 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.083069 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.097749 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.097267 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.054860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.195465
Printed all double excitations greater than 0.042348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2023 %
Double Excitation Contribution : 99.7977 %
||T1||/||T2|| : 0.0450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.044974 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.008995
Printed all double excitations greater than 0.199798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707107 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no.139
Start vector guessed from diagonal
... selected element no.147
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4430569707 12.0561934564
2 0.7234244587 19.6853808933
3 0.8622598257 23.4632834062
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.544603767132026
@@ 4 2 -7.264236279094913
@@ 4 3 -7.125400912111334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4051 %
Double Excitation Contribution (+/-): 0.0014 % / 0.5935 %
||T1||/||T2|| : 12.9266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.997020 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.032772 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.044115 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.036297 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.017102 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.020140 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.027072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0005 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9995 %
||T1||/||T2|| : 0.0021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.002136 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000427
Printed all double excitations greater than 0.200000
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -7.9876607378221243
Iter. 1: Coupled cluster CCSD energy : -7.9937429655812462
Iter. 2: Coupled cluster CCSD energy : -7.9962177346458345
Iter. 3: Coupled cluster CCSD energy : -7.9963181438269277
Iter. 4: Coupled cluster CCSD energy : -7.9963696233762853
Iter. 5: Coupled cluster CCSD energy : -7.9963643848338801
Iter. 6: Coupled cluster CCSD energy : -7.9963633611615048
Iter. 7: Coupled cluster CCSD energy : -7.9963653317077386
Iter. 8: Coupled cluster CCSD energy : -7.9963657758306210
Iter. 9: Coupled cluster CCSD energy : -7.9963657202652918
Iter. 10: Coupled cluster CCSD energy : -7.9963656934049610
Iter. 11: Coupled cluster CCSD energy : -7.9963656931377241
CCSD energy converged to within 0.10D-07 is -7.996365693138
Final 2-norm of the CC vector function: 3.24951197D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9617125857
Total RSTAR energy: -7.9876607378
Total CCSD energy: -7.9963656931
+--------------------------------------------+
! 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: 264
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 0.1408526947 3.8327967924
2 0.2462411272 6.7005619207
3 0.2827540426 7.6941288893
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.855512998441147
@@ 1 2 -7.750124565932135
@@ 1 3 -7.713611650567432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5427 %
Double Excitation Contribution : 8.4573 %
||T1||/||T2|| : 3.2900
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 | 10 | | 0.903097 |
| 1 1 | 3 2 | 12 | | 0.277355 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.108454 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.167672 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.128271 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.059274 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.077496 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.091862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.191356
Printed all double excitations greater than 0.058163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9708 %
Double Excitation Contribution : 7.0292 %
||T1||/||T2|| : 3.6368
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 | 11 | | 0.943117 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086887 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164127 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.101098 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.078249 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.086004 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.081365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.192843
Printed all double excitations greater than 0.053025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0963 %
Double Excitation Contribution : 7.9037 %
||T1||/||T2|| : 3.4135
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 | 10 | | -0.298957 |
| 1 1 | 3 2 | 12 | | 0.899516 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.107720 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.151734 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.125332 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.062002 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.077804 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.095908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.191934
Printed all double excitations greater than 0.056227
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
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 0.1279432221 3.4815121740
2 0.2211369326 6.0174420349
3 0.2822835995 7.6813274835
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.868422471022614
@@ 1 2 -7.775228760576573
@@ 1 3 -7.714082093587763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7869 %
Double Excitation Contribution (+/-): 0.0027 % / 1.2104 %
||T1||/||T2|| : 9.0239
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 | 10 | | 0.896980 |
| 1 1 | 2 2 | 11 | | -0.306148 |
| 1 1 | 3 2 | 12 | | 0.251710 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056786 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.053351 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.031005 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035487 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.044847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5539 %
Double Excitation Contribution (+/-): 0.0012 % / 1.4448 %
||T1||/||T2|| : 8.2555
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 | 10 | | 0.251313 |
| 1 1 | 2 2 | 11 | | 0.921517 |
| 1 1 | 3 2 | 12 | | 0.216686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074867 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045016 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.034682 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.040614 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.037593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8877 %
Double Excitation Contribution (+/-): 0.0024 % / 2.1100 %
||T1||/||T2|| : 6.8074
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 | 10 | | -0.311468 |
| 1 1 | 3 2 | 12 | | 0.926824 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.038596 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.056259 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.076212 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.063023 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.032898 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.039239 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.048843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029068
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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 0.1788563843 4.8669297927
2 0.2848494113 7.7511467717
3 0.4490868488 12.2202747870
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.817509308795207
@@ 2 2 -7.711516281880275
@@ 2 3 -7.547278844312538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9302 %
Double Excitation Contribution : 9.0698 %
||T1||/||T2|| : 3.1663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.875314 |
| 2 1 | 2 2 | 6 | | -0.374346 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112998 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156904 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121523 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069484 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.080983 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092077 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065937 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.190715
Printed all double excitations greater than 0.060232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6808 %
Double Excitation Contribution : 8.3192 %
||T1||/||T2|| : 3.3197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.381934 |
| 2 1 | 2 2 | 6 | | 0.877186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076144 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.112736 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137349 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134284 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072040 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.191500
Printed all double excitations greater than 0.057686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9538 %
Double Excitation Contribution : 8.0462 %
||T1||/||T2|| : 3.3806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.956382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098537 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.157983 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.127533 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081164 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.086548 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.107992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.191785
Printed all double excitations greater than 0.056732
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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 0.1616767251 4.3994474844
2 0.2729521859 7.4274068012
3 0.4063335514 11.0568983840
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.834688968040480
@@ 2 2 -7.723413507245966
@@ 2 3 -7.590032141758498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3954 %
Double Excitation Contribution (+/-): 0.0018 % / 1.6028 %
||T1||/||T2|| : 7.8307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.841000 |
| 2 1 | 2 2 | 6 | | -0.492567 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045374 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066413 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049609 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030528 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.035993 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040054 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030400 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0690 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9294 %
||T1||/||T2|| : 7.1265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.509926 |
| 2 1 | 2 2 | 6 | | 0.830694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032395 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048366 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035548 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028793 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046610 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065844 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048671 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030580 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198060
Printed all double excitations greater than 0.027792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2384 %
Double Excitation Contribution (+/-): 0.0018 % / 1.7598 %
||T1||/||T2|| : 7.4676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | 0.225934 |
| 2 1 | 3 2 | 7 | | 0.961965 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029363 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027522 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057801 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069153 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052789 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.034006 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.036760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.198231
Printed all double excitations greater than 0.026545
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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 0.1788563843 4.8669297927
2 0.2848494113 7.7511467717
3 0.4490868488 12.2202747870
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.817509308795209
@@ 3 2 -7.711516281880275
@@ 3 3 -7.547278844312538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9302 %
Double Excitation Contribution : 9.0698 %
||T1||/||T2|| : 3.1663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.875314 |
| 3 1 | 2 2 | 6 | | -0.374346 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112998 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156904 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121523 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069484 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.080983 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092077 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065937 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.190715
Printed all double excitations greater than 0.060232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6808 %
Double Excitation Contribution : 8.3192 %
||T1||/||T2|| : 3.3197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.381934 |
| 3 1 | 2 2 | 6 | | 0.877186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076144 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.112736 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137349 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134284 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072040 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.191500
Printed all double excitations greater than 0.057686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9538 %
Double Excitation Contribution : 8.0462 %
||T1||/||T2|| : 3.3806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.956382 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098537 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.157983 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.127533 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081164 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.086548 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.107992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.191785
Printed all double excitations greater than 0.056732
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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 0.1616767251 4.3994474844
2 0.2729521859 7.4274068012
3 0.4063335514 11.0568983840
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.834688968040480
@@ 3 2 -7.723413507245966
@@ 3 3 -7.590032141758499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3954 %
Double Excitation Contribution (+/-): 0.0018 % / 1.6028 %
||T1||/||T2|| : 7.8307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.841000 |
| 3 1 | 2 2 | 6 | | -0.492567 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045374 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066413 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049609 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030528 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.035993 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040054 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030400 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0690 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9294 %
||T1||/||T2|| : 7.1265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.509926 |
| 3 1 | 2 2 | 6 | | 0.830694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032395 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048366 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035548 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028793 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046610 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065844 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048671 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030580 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198060
Printed all double excitations greater than 0.027792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2384 %
Double Excitation Contribution (+/-): 0.0018 % / 1.7598 %
||T1||/||T2|| : 7.4676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | 0.225934 |
| 3 1 | 3 2 | 7 | | 0.961965 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029363 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027522 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057801 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069153 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052789 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.034006 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.036760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.198231
Printed all double excitations greater than 0.026545
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
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 0.4330026863 11.7826024596
2 0.6055251313 16.4771769970
3 0.7048660561 19.1803810687
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.563363006883955
@@ 4 2 -7.390840561823635
@@ 4 3 -7.291499637052969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4669 %
Double Excitation Contribution : 10.5331 %
||T1||/||T2|| : 2.9144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.945869 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.067022 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.067022 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.080194 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.109964 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.151733 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.126237 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.076996 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.097878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.189174
Printed all double excitations greater than 0.064909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1590 %
Double Excitation Contribution : 98.8410 %
||T1||/||T2|| : 0.1083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.107654 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.525020 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.449892 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.243459 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.449892 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.276159 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.243459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.021532
Printed all double excitations greater than 0.198838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.633490 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.300270 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.633490 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.300270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
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 0.4338743858 11.8063226098
2 0.5875611538 15.9883523024
3 0.7098377535 19.3156678385
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.562491307377867
@@ 4 2 -7.408804539354569
@@ 4 3 -7.286527939590465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0101 %
Double Excitation Contribution (+/-): 0.0015 % / 1.9884 %
||T1||/||T2|| : 7.0181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.990000 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058386 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079940 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.065291 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.032442 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.040524 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.051318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.198000
Printed all double excitations greater than 0.028213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0048 % / 99.9952 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.511488 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.453018 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.259106 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.453014 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.319840 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.259112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2033 %
Double Excitation Contribution (+/-): 0.0019 % / 99.7948 %
||T1||/||T2|| : 0.0451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.045090 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.631846 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.296920 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.631842 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.296926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.009018
Printed all double excitations greater than 0.199797
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -7.9963656931377241
Iter. 1: Coupled cluster CC3 energy : -7.9963838462538437
Iter. 2: Coupled cluster CC3 energy : -7.9963869008333832
Iter. 3: Coupled cluster CC3 energy : -7.9963879038790973
Iter. 4: Coupled cluster CC3 energy : -7.9963881435445563
Iter. 5: Coupled cluster CC3 energy : -7.9963881731433375
Iter. 6: Coupled cluster CC3 energy : -7.9963881658678178
CC3 energy converged to within 0.10D-07 is -7.996388165868
Final 2-norm of the CC vector function: 3.58810060D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9617125857
Total RSTAR energy: -7.9963656931
Total CC3 energy: -7.9963881659
+--------------------------------------------+
! 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: 264
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= 0.282754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1407872367 3.8310155887
2 0.2462469313 6.7007198570
3 0.2827442152 7.6938614735
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.855600929205393
@@ 1 2 -7.750141234608849
@@ 1 3 -7.713643950648434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4883 %
Double Excitation Contribution : 8.5117 %
||T1||/||T2|| : 3.2785
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 | 10 | | 0.902713 |
| 1 1 | 3 2 | 12 | | 0.277411 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.108924 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.168307 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.128676 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.059274 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.077537 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.092007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.191299
Printed all double excitations greater than 0.058350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9437 %
Double Excitation Contribution : 7.0563 %
||T1||/||T2|| : 3.6293
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 | 11 | | 0.942941 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.087171 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164520 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.101331 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.078298 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.086049 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.081440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.192815
Printed all double excitations greater than 0.053127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0541 %
Double Excitation Contribution : 7.9459 %
||T1||/||T2|| : 3.4037
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 | 10 | | -0.299199 |
| 1 1 | 3 2 | 12 | | 0.899321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.108160 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.152220 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.125721 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.062064 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.077868 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.096033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.191890
Printed all double excitations greater than 0.056377
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= 0.282744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140787 3.831016
2 0.246247 6.700720
3 0.282744 7.693861
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.713643950583775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4883 %
Double Excitation Contribution : 8.5117 %
||T1||/||T2|| : 3.2785
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 | 10 | | 0.902713 |
| 1 1 | 3 2 | 12 | | 0.277411 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.108924 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.168307 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.128676 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.059274 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.077537 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.092007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.191299
Printed all double excitations greater than 0.058350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9437 %
Double Excitation Contribution : 7.0563 %
||T1||/||T2|| : 3.6293
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 | 11 | | 0.942941 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.087171 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164520 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.101331 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.078298 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.086049 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.081440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.192815
Printed all double excitations greater than 0.053127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0541 %
Double Excitation Contribution : 7.9459 %
||T1||/||T2|| : 3.4037
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 | 10 | | -0.299199 |
| 1 1 | 3 2 | 12 | | 0.899321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.108160 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.152220 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.125721 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.062064 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.077868 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.096033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.191890
Printed all double excitations greater than 0.056377
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= 0.246247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140788 3.831029
2 0.246247 6.700713
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.750141476749568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4883 %
Double Excitation Contribution : 8.5117 %
||T1||/||T2|| : 3.2785
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 | 10 | | 0.902713 |
| 1 1 | 3 2 | 12 | | 0.277411 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.108924 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.168306 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.128676 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.059275 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.077537 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.092007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.191299
Printed all double excitations greater than 0.058350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9437 %
Double Excitation Contribution : 7.0563 %
||T1||/||T2|| : 3.6293
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 | 11 | | 0.942941 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.087171 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164520 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.101331 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.078298 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.086049 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.081440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.192815
Printed all double excitations greater than 0.053127
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140789 3.831065
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.855599126024398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4883 %
Double Excitation Contribution : 8.5117 %
||T1||/||T2|| : 3.2785
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 | 10 | | 0.902713 |
| 1 1 | 3 2 | 12 | | 0.277411 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.108924 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.168306 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.128676 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.059275 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.077537 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.092007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.191299
Printed all double excitations greater than 0.058350
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
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= 0.282284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1279927735 3.4828605368
2 0.2211730509 6.0184248639
3 0.2822785061 7.6811888845
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.868395392332056
@@ 1 2 -7.775215115004847
@@ 1 3 -7.714109659738060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7799 %
Double Excitation Contribution (+/-): 0.0028 % / 1.2173 %
||T1||/||T2|| : 8.9978
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 | 10 | | 0.896962 |
| 1 1 | 2 2 | 11 | | -0.305913 |
| 1 1 | 3 2 | 12 | | 0.251937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057020 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.053530 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.031055 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035509 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.044888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5467 %
Double Excitation Contribution (+/-): 0.0013 % / 1.4520 %
||T1||/||T2|| : 8.2347
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 | 10 | | 0.251068 |
| 1 1 | 2 2 | 11 | | 0.921528 |
| 1 1 | 3 2 | 12 | | 0.216690 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075146 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045114 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.034692 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.040640 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.037637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8751 %
Double Excitation Contribution (+/-): 0.0025 % / 2.1224 %
||T1||/||T2|| : 6.7869
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 | 10 | | -0.311560 |
| 1 1 | 3 2 | 12 | | 0.926698 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.038713 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.056530 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.076467 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.063233 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.032936 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.039274 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.048923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.029154
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= 0.282279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127993 3.482861
2 0.221173 6.018425
3 0.282279 7.681189
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.714109659825391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7799 %
Double Excitation Contribution (+/-): 0.0028 % / 1.2173 %
||T1||/||T2|| : 8.9978
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 | 10 | | 0.896962 |
| 1 1 | 2 2 | 11 | | -0.305913 |
| 1 1 | 3 2 | 12 | | 0.251937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057020 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.053530 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.031055 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035509 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.044888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5467 %
Double Excitation Contribution (+/-): 0.0013 % / 1.4520 %
||T1||/||T2|| : 8.2347
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 | 10 | | 0.251068 |
| 1 1 | 2 2 | 11 | | 0.921528 |
| 1 1 | 3 2 | 12 | | 0.216690 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075146 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045114 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.034692 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.040640 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.037637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8751 %
Double Excitation Contribution (+/-): 0.0025 % / 2.1224 %
||T1||/||T2|| : 6.7869
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 | 10 | | -0.311560 |
| 1 1 | 3 2 | 12 | | 0.926698 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.038713 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.056530 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.076467 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.063233 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.032936 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.039274 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.048923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.029154
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= 0.221173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127992 3.482827
2 0.221172 6.018400
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.775216041573371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7799 %
Double Excitation Contribution (+/-): 0.0028 % / 1.2173 %
||T1||/||T2|| : 8.9977
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 | 10 | | 0.896962 |
| 1 1 | 2 2 | 11 | | -0.305912 |
| 1 1 | 3 2 | 12 | | 0.251937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057020 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.053530 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.031055 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035509 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.044888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5467 %
Double Excitation Contribution (+/-): 0.0013 % / 1.4520 %
||T1||/||T2|| : 8.2347
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 | 10 | | 0.251064 |
| 1 1 | 2 2 | 11 | | 0.921529 |
| 1 1 | 3 2 | 12 | | 0.216689 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075146 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045114 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.034692 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.040640 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.037637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024110
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127990 3.482778
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.868398416097553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7799 %
Double Excitation Contribution (+/-): 0.0028 % / 1.2173 %
||T1||/||T2|| : 8.9977
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 | 10 | | 0.896962 |
| 1 1 | 2 2 | 11 | | -0.305912 |
| 1 1 | 3 2 | 12 | | 0.251937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057020 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.053530 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.031055 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035509 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.044888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022092
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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= 0.449087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1788267405 4.8661231427
2 0.2848082812 7.7500275662
3 0.4490881358 12.2203098074
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.817561425370674
@@ 2 2 -7.711579884658196
@@ 2 3 -7.547300030066832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8864 %
Double Excitation Contribution : 9.1136 %
||T1||/||T2|| : 3.1579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.874912 |
| 2 1 | 2 2 | 6 | | -0.374691 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113428 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157318 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121813 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069512 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081006 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092168 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066199 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.190669
Printed all double excitations greater than 0.060377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6444 %
Double Excitation Contribution : 8.3556 %
||T1||/||T2|| : 3.3118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.382332 |
| 2 1 | 2 2 | 6 | | 0.876803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076448 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113126 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137673 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134526 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072064 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.191462
Printed all double excitations greater than 0.057812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9138 %
Double Excitation Contribution : 8.0862 %
||T1||/||T2|| : 3.3715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.956181 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098920 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158462 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.127884 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081231 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.086593 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.108095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.191743
Printed all double excitations greater than 0.056873
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= 0.449088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178827 4.866123
2 0.284808 7.750028
3 0.449088 12.220310
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.547300030072140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8864 %
Double Excitation Contribution : 9.1136 %
||T1||/||T2|| : 3.1579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.874912 |
| 2 1 | 2 2 | 6 | | -0.374691 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113428 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157318 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121813 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069512 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081006 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092168 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066199 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.190669
Printed all double excitations greater than 0.060377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6444 %
Double Excitation Contribution : 8.3556 %
||T1||/||T2|| : 3.3118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.382332 |
| 2 1 | 2 2 | 6 | | 0.876803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076448 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113126 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137673 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134526 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072064 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.191462
Printed all double excitations greater than 0.057812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9138 %
Double Excitation Contribution : 8.0862 %
||T1||/||T2|| : 3.3715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.956181 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098920 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158462 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.127884 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081231 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.086593 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.108095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.191743
Printed all double excitations greater than 0.056873
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= 0.284808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178829 4.866171
2 0.284810 7.750079
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.711577983457585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8864 %
Double Excitation Contribution : 9.1136 %
||T1||/||T2|| : 3.1580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.874918 |
| 2 1 | 2 2 | 6 | | -0.374677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113429 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157319 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121814 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069513 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081007 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092168 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066197 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.190669
Printed all double excitations greater than 0.060377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6444 %
Double Excitation Contribution : 8.3556 %
||T1||/||T2|| : 3.3118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.382318 |
| 2 1 | 2 2 | 6 | | 0.876809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076445 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113127 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137674 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134527 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072065 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.191462
Printed all double excitations greater than 0.057812
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178830 4.866200
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.817558585184818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8883 %
Double Excitation Contribution : 9.1117 %
||T1||/||T2|| : 3.1583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.874929 |
| 2 1 | 2 2 | 6 | | -0.374677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113409 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157292 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121800 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069509 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081012 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092172 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066195 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.190671
Printed all double excitations greater than 0.060371
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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= 0.406334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1616750161 4.3994009795
2 0.2729439203 7.4271818837
3 0.4063325215 11.0568703583
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.834713149794670
@@ 2 2 -7.723444245542459
@@ 2 3 -7.590055644413549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3867 %
Double Excitation Contribution (+/-): 0.0019 % / 1.6114 %
||T1||/||T2|| : 7.8092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.840786 |
| 2 1 | 2 2 | 6 | | -0.492831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066605 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030528 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0593 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9390 %
||T1||/||T2|| : 7.1083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.510134 |
| 2 1 | 2 2 | 6 | | 0.830527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032570 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048545 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035660 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028815 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046786 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065995 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048801 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030600 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198050
Printed all double excitations greater than 0.027862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2270 %
Double Excitation Contribution (+/-): 0.0019 % / 1.7712 %
||T1||/||T2|| : 7.4431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | 0.225768 |
| 2 1 | 3 2 | 7 | | 0.961950 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029574 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027662 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058062 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069335 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052928 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.034031 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.036820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026631
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= 0.406333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161675 4.399401
2 0.272944 7.427182
3 0.406333 11.056870
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.590055644428853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3867 %
Double Excitation Contribution (+/-): 0.0019 % / 1.6114 %
||T1||/||T2|| : 7.8092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.840786 |
| 2 1 | 2 2 | 6 | | -0.492831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066605 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030528 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0593 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9390 %
||T1||/||T2|| : 7.1083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.510134 |
| 2 1 | 2 2 | 6 | | 0.830527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032570 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048545 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035660 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028815 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046786 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065995 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048801 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030600 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198050
Printed all double excitations greater than 0.027862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2270 %
Double Excitation Contribution (+/-): 0.0019 % / 1.7712 %
||T1||/||T2|| : 7.4431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | 0.225768 |
| 2 1 | 3 2 | 7 | | 0.961950 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029574 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027662 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058062 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069335 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052928 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.034031 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.036820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026631
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= 0.272944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161673 4.399357
2 0.272942 7.427138
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.723445860213552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3867 %
Double Excitation Contribution (+/-): 0.0019 % / 1.6114 %
||T1||/||T2|| : 7.8092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.840792 |
| 2 1 | 2 2 | 6 | | -0.492822 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066606 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030527 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0593 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9390 %
||T1||/||T2|| : 7.1084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.510125 |
| 2 1 | 2 2 | 6 | | 0.830533 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032569 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048544 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035659 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028815 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046786 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065995 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048802 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030600 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198050
Printed all double excitations greater than 0.027862
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161672 4.399323
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.834716018360607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3867 %
Double Excitation Contribution (+/-): 0.0019 % / 1.6114 %
||T1||/||T2|| : 7.8092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.840792 |
| 2 1 | 2 2 | 6 | | -0.492822 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066606 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030527 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025403
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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= 0.449087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1788267405 4.8661231427
2 0.2848082812 7.7500275662
3 0.4490881358 12.2203098074
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.817561425370675
@@ 3 2 -7.711579884658197
@@ 3 3 -7.547300030066832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8864 %
Double Excitation Contribution : 9.1136 %
||T1||/||T2|| : 3.1579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.874912 |
| 3 1 | 2 2 | 6 | | -0.374691 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113428 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157318 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121813 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069512 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081006 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092168 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066199 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.190669
Printed all double excitations greater than 0.060377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6444 %
Double Excitation Contribution : 8.3556 %
||T1||/||T2|| : 3.3118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.382332 |
| 3 1 | 2 2 | 6 | | 0.876803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076448 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113126 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137673 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134526 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072064 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.191462
Printed all double excitations greater than 0.057812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9138 %
Double Excitation Contribution : 8.0862 %
||T1||/||T2|| : 3.3715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.956181 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098920 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158462 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.127884 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081231 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.086593 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.108095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.191743
Printed all double excitations greater than 0.056873
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= 0.449088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178827 4.866123
2 0.284808 7.750028
3 0.449088 12.220310
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.547300030072140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8864 %
Double Excitation Contribution : 9.1136 %
||T1||/||T2|| : 3.1579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.874912 |
| 3 1 | 2 2 | 6 | | -0.374691 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113428 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157318 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121813 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069512 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081006 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092168 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066199 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.190669
Printed all double excitations greater than 0.060377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6444 %
Double Excitation Contribution : 8.3556 %
||T1||/||T2|| : 3.3118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.382332 |
| 3 1 | 2 2 | 6 | | 0.876803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076448 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113126 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137673 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134526 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072064 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.191462
Printed all double excitations greater than 0.057812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9138 %
Double Excitation Contribution : 8.0862 %
||T1||/||T2|| : 3.3715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.956181 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098920 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158462 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.127884 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081231 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.086593 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.108095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.191743
Printed all double excitations greater than 0.056873
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= 0.284808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178829 4.866171
2 0.284810 7.750079
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.711577983457585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8864 %
Double Excitation Contribution : 9.1136 %
||T1||/||T2|| : 3.1580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.874918 |
| 3 1 | 2 2 | 6 | | -0.374677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113429 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157319 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121814 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069513 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081007 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092168 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066197 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.190669
Printed all double excitations greater than 0.060377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6444 %
Double Excitation Contribution : 8.3556 %
||T1||/||T2|| : 3.3118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.382318 |
| 3 1 | 2 2 | 6 | | 0.876809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076445 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113127 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137674 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134527 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072065 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.191462
Printed all double excitations greater than 0.057812
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178830 4.866200
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.817558585184818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8883 %
Double Excitation Contribution : 9.1117 %
||T1||/||T2|| : 3.1583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.874929 |
| 3 1 | 2 2 | 6 | | -0.374677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113409 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157292 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121800 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069509 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081012 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092172 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066195 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.190671
Printed all double excitations greater than 0.060371
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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= 0.406334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1616750161 4.3994009795
2 0.2729439203 7.4271818837
3 0.4063325215 11.0568703583
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.834713149794670
@@ 3 2 -7.723444245542460
@@ 3 3 -7.590055644413549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3867 %
Double Excitation Contribution (+/-): 0.0019 % / 1.6114 %
||T1||/||T2|| : 7.8092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.840786 |
| 3 1 | 2 2 | 6 | | -0.492831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066605 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030528 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0593 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9390 %
||T1||/||T2|| : 7.1083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.510134 |
| 3 1 | 2 2 | 6 | | 0.830527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032570 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048545 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035660 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028815 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046786 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065995 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048801 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030600 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198050
Printed all double excitations greater than 0.027862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2270 %
Double Excitation Contribution (+/-): 0.0019 % / 1.7712 %
||T1||/||T2|| : 7.4431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | 0.225768 |
| 3 1 | 3 2 | 7 | | 0.961950 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029574 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027662 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058062 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069335 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052928 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.034031 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.036820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026631
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= 0.406333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161675 4.399401
2 0.272944 7.427182
3 0.406333 11.056870
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.590055644428853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3867 %
Double Excitation Contribution (+/-): 0.0019 % / 1.6114 %
||T1||/||T2|| : 7.8092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.840786 |
| 3 1 | 2 2 | 6 | | -0.492831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066605 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030528 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0593 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9390 %
||T1||/||T2|| : 7.1083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.510134 |
| 3 1 | 2 2 | 6 | | 0.830527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032570 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048545 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035660 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028815 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046786 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065995 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048801 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030600 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198050
Printed all double excitations greater than 0.027862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2270 %
Double Excitation Contribution (+/-): 0.0019 % / 1.7712 %
||T1||/||T2|| : 7.4431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | 0.225768 |
| 3 1 | 3 2 | 7 | | 0.961950 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029574 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027662 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058062 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069335 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052928 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.034031 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.036820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026631
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= 0.272944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161673 4.399357
2 0.272942 7.427138
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.723445860213553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3867 %
Double Excitation Contribution (+/-): 0.0019 % / 1.6114 %
||T1||/||T2|| : 7.8092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.840792 |
| 3 1 | 2 2 | 6 | | -0.492822 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066606 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030527 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0593 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9390 %
||T1||/||T2|| : 7.1084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.510125 |
| 3 1 | 2 2 | 6 | | 0.830533 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032569 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048544 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035659 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028815 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046786 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065995 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048802 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030600 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198050
Printed all double excitations greater than 0.027862
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161672 4.399323
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.834716018360607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3867 %
Double Excitation Contribution (+/-): 0.0019 % / 1.6114 %
||T1||/||T2|| : 7.8092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.840792 |
| 3 1 | 2 2 | 6 | | -0.492822 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066606 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030527 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025403
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
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= 0.704866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4329641258 11.7815531773
2 0.6037231812 16.4281434392
3 0.7030540411 19.1310736326
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.563424040031334
@@ 4 2 -7.392664984699642
@@ 4 3 -7.293334124772362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4036 %
Double Excitation Contribution : 10.5964 %
||T1||/||T2|| : 2.9047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.945534 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.067554 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.067554 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.080545 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.110295 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.152066 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.126427 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.076981 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.097960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.189107
Printed all double excitations greater than 0.065104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1739 %
Double Excitation Contribution : 98.8261 %
||T1||/||T2|| : 0.1090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.108341 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.526228 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.450140 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.242335 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.450140 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.275627 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.242335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.021669
Printed all double excitations greater than 0.198823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.634106 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.299082 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.634106 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.299082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 0.703054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432964 11.781554
2 0.603724 16.428169
3 0.703055 19.131099
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.293333193390646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4036 %
Double Excitation Contribution : 10.5964 %
||T1||/||T2|| : 2.9047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.945534 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.067554 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.067554 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.080545 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.110295 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.152067 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.126427 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.076981 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.097960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.189107
Printed all double excitations greater than 0.065104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1738 %
Double Excitation Contribution : 98.8262 %
||T1||/||T2|| : 0.1090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.108341 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.526228 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.450140 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.242335 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.450140 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.275627 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.242335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.021669
Printed all double excitations greater than 0.198823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.634106 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.299082 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.634106 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.299082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 0.603724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432966 11.781594
2 0.603774 16.429513
Converged root to diff. -0.000049 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.392614650568531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4041 %
Double Excitation Contribution : 10.5959 %
||T1||/||T2|| : 2.9048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.945537 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.067541 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.067541 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.080536 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.110300 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.152070 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.126431 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.076982 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.097961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.189108
Printed all double excitations greater than 0.065103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1733 %
Double Excitation Contribution : 98.8267 %
||T1||/||T2|| : 0.1090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.108315 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.526223 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.450137 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.242364 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.450137 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.275608 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.242364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.021664
Printed all double excitations greater than 0.198823
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.432966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432968 11.781656
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.563420258054719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4041 %
Double Excitation Contribution : 10.5959 %
||T1||/||T2|| : 2.9048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.945537 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.067541 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.067541 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.080536 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.110300 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.152070 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.126431 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.076982 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.097961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.189108
Printed all double excitations greater than 0.065103
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
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= 0.709838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4338828622 11.8065532664
2 0.5857539438 15.9391756182
3 0.7080316558 19.2665214192
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.562505303632242
@@ 4 2 -7.410634222031667
@@ 4 3 -7.288356510051637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9990 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9995 %
||T1||/||T2|| : 6.9982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989944 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058656 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080199 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.065466 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.032474 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.040554 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.051370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197989
Printed all double excitations greater than 0.028292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0046 % / 99.9954 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.512729 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.453425 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.258077 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.453425 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.319728 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.258076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2036 %
Double Excitation Contribution (+/-): 0.0019 % / 99.7946 %
||T1||/||T2|| : 0.0452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.045119 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.632460 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.295726 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.632460 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.295727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.009024
Printed all double excitations greater than 0.199796
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= 0.708032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433883 11.806552
2 0.585755 15.939201
3 0.708033 19.266547
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.288355585332114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9990 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9995 %
||T1||/||T2|| : 6.9982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989944 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058656 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080199 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.065466 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.032474 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.040554 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.051370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197989
Printed all double excitations greater than 0.028292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0046 % / 99.9954 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.512729 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.453425 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.258077 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.453425 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.319728 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.258076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2036 %
Double Excitation Contribution (+/-): 0.0019 % / 99.7946 %
||T1||/||T2|| : 0.0452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.045119 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.632460 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.295726 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.632460 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.295727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.009024
Printed all double excitations greater than 0.199796
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= 0.585755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433881 11.806497
2 0.585816 15.940851
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.410572636192444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9990 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9995 %
||T1||/||T2|| : 6.9982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989944 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058656 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080199 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.065466 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.032474 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.040554 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.051370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197989
Printed all double excitations greater than 0.028292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0046 % / 99.9954 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.512718 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.453419 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.258107 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.453419 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.319703 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.258107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433878 11.806432
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.562509756254912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9990 %
Double Excitation Contribution (+/-): 0.0016 % / 1.9995 %
||T1||/||T2|| : 6.9982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989944 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058656 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080199 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.065466 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.032474 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.040554 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.051370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197989
Printed all double excitations greater than 0.028292
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9617125857
Total MP2 energy: -7.9875608578
Total CC2 energy: -7.9876607378
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1496541 | 4.07230 | 32845.282 | 96.40 |
| ^1A1 | 2 | 0.2554348 | 6.95073 | 56061.461 | 97.19 |
| ^1A1 | 3 | 0.2891833 | 7.86908 | 63468.399 | 96.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1307098 | 3.55679 | 28687.485 | 99.50 |
| ^3A1 | 2 | 0.2244870 | 6.10860 | 49269.208 | 99.39 |
| ^3A1 | 3 | 0.2893179 | 7.87274 | 63497.942 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1877400 | 5.10867 | 41204.177 | 95.66 |
| ^1B1 | 2 | 0.2927708 | 7.96670 | 64255.771 | 96.22 |
| ^1B1 | 3 | 0.4586902 | 12.48160 | 100670.861 | 97.01 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1665652 | 4.53247 | 36556.835 | 99.46 |
| ^3B1 | 2 | 0.2788816 | 7.58875 | 61207.429 | 99.18 |
| ^3B1 | 3 | 0.4124763 | 11.22405 | 90528.074 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1877400 | 5.10867 | 41204.177 | 95.66 |
| ^1B2 | 2 | 0.2927708 | 7.96670 | 64255.771 | 96.22 |
| ^1B2 | 3 | 0.4586902 | 12.48160 | 100670.861 | 97.01 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1665652 | 4.53247 | 36556.835 | 99.46 |
| ^3B2 | 2 | 0.2788816 | 7.58875 | 61207.429 | 99.18 |
| ^3B2 | 3 | 0.4124763 | 11.22405 | 90528.074 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4451999 | 12.11451 | 97710.080 | 95.52 |
| ^1A2 | 2 | 0.7240436 | 19.70223 | 158909.207 | 0.20 |
| ^1A2 | 3 | 0.8622594 | 23.46327 | 189244.056 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4430570 | 12.05619 | 97239.764 | 99.41 |
| ^3A2 | 2 | 0.7234245 | 19.68538 | 158773.315 | 0.00 |
| ^3A2 | 3 | 0.8622598 | 23.46328 | 189244.156 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8380066180
2 ^1A1 -7.7322259226
3 ^1A1 -7.6984774309
1 ^3A1 -7.8569509364
2 ^3A1 -7.7631737087
3 ^3A1 -7.6983428241
1 ^1B1 -7.7999206921
2 ^1B1 -7.6948899024
3 ^1B1 -7.5289705389
1 ^3B1 -7.8210955423
2 ^3B1 -7.7087791692
3 ^3B1 -7.5751844791
1 ^1B2 -7.7999206921
2 ^1B2 -7.6948899024
3 ^1B2 -7.5289705389
1 ^3B2 -7.8210955423
2 ^3B2 -7.7087791692
3 ^3B2 -7.5751844791
1 ^1A2 -7.5424608520
2 ^1A2 -7.2636171114
3 ^1A2 -7.1254013659
1 ^3A2 -7.5446037671
2 ^3A2 -7.2642362791
3 ^3A2 -7.1254009121
Total SCF energy: -7.9617125857
Total RSTAR energy: -7.9876607378
Total CCSD energy: -7.9963656931
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1408527 | 3.83280 | 30913.593 | 91.54 |
| ^1A1 | 2 | 0.2462411 | 6.70056 | 54043.680 | 92.97 |
| ^1A1 | 3 | 0.2827540 | 7.69413 | 62057.339 | 92.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1279432 | 3.48151 | 28080.291 | 98.79 |
| ^3A1 | 2 | 0.2211369 | 6.01744 | 48533.946 | 98.55 |
| ^3A1 | 3 | 0.2822836 | 7.68133 | 61954.088 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1788564 | 4.86693 | 39254.439 | 90.93 |
| ^1B1 | 2 | 0.2848494 | 7.75115 | 62517.219 | 91.68 |
| ^1B1 | 3 | 0.4490868 | 12.22027 | 98563.170 | 91.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1616767 | 4.39945 | 35483.939 | 98.40 |
| ^3B1 | 2 | 0.2729522 | 7.42741 | 59906.080 | 98.07 |
| ^3B1 | 3 | 0.4063336 | 11.05690 | 89179.906 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1788564 | 4.86693 | 39254.439 | 90.93 |
| ^1B2 | 2 | 0.2848494 | 7.75115 | 62517.219 | 91.68 |
| ^1B2 | 3 | 0.4490868 | 12.22027 | 98563.170 | 91.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1616767 | 4.39945 | 35483.939 | 98.40 |
| ^3B2 | 2 | 0.2729522 | 7.42741 | 59906.080 | 98.07 |
| ^3B2 | 3 | 0.4063336 | 11.05690 | 89179.906 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4330027 | 11.78260 | 95033.104 | 89.47 |
| ^1A2 | 2 | 0.6055251 | 16.47718 | 132897.404 | 1.16 |
| ^1A2 | 3 | 0.7048661 | 19.18038 | 154700.216 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4338744 | 11.80632 | 95224.420 | 98.01 |
| ^3A2 | 2 | 0.5875612 | 15.98835 | 128954.766 | 0.00 |
| ^3A2 | 3 | 0.7098378 | 19.31567 | 155791.378 | 0.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8555129984
2 ^1A1 -7.7501245659
3 ^1A1 -7.7136116506
1 ^3A1 -7.8684224710
2 ^3A1 -7.7752287606
3 ^3A1 -7.7140820936
1 ^1B1 -7.8175093088
2 ^1B1 -7.7115162819
3 ^1B1 -7.5472788443
1 ^3B1 -7.8346889680
2 ^3B1 -7.7234135072
3 ^3B1 -7.5900321418
1 ^1B2 -7.8175093088
2 ^1B2 -7.7115162819
3 ^1B2 -7.5472788443
1 ^3B2 -7.8346889680
2 ^3B2 -7.7234135072
3 ^3B2 -7.5900321418
1 ^1A2 -7.5633630069
2 ^1A2 -7.3908405618
3 ^1A2 -7.2914996371
1 ^3A2 -7.5624913074
2 ^3A2 -7.4088045394
3 ^3A2 -7.2865279396
Total SCF energy: -7.9617125857
Total RSTAR energy: -7.9963656931
Total CC3 energy: -7.9963881659
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1407890 | 3.83106 | 30899.622 | 91.49 |
| ^1A1 | 2 | 0.2462467 | 6.70071 | 54044.901 | 92.94 |
| ^1A1 | 3 | 0.2827442 | 7.69386 | 62055.182 | 92.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1279897 | 3.48278 | 28090.503 | 98.78 |
| ^3A1 | 2 | 0.2211721 | 6.01840 | 48541.670 | 98.55 |
| ^3A1 | 3 | 0.2822785 | 7.68119 | 61952.970 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1788296 | 4.86620 | 39248.556 | 90.89 |
| ^1B1 | 2 | 0.2848102 | 7.75008 | 62508.609 | 91.64 |
| ^1B1 | 3 | 0.4490881 | 12.22031 | 98563.452 | 91.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1616721 | 4.39932 | 35482.935 | 98.39 |
| ^3B1 | 2 | 0.2729423 | 7.42714 | 59903.911 | 98.06 |
| ^3B1 | 3 | 0.4063325 | 11.05687 | 89179.680 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1788296 | 4.86620 | 39248.556 | 90.89 |
| ^1B2 | 2 | 0.2848102 | 7.75008 | 62508.609 | 91.64 |
| ^1B2 | 3 | 0.4490881 | 12.22031 | 98563.452 | 91.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1616721 | 4.39932 | 35482.935 | 98.39 |
| ^3B2 | 2 | 0.2729423 | 7.42714 | 59903.911 | 98.06 |
| ^3B2 | 3 | 0.4063325 | 11.05687 | 89179.680 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4329679 | 11.78166 | 95025.471 | 89.40 |
| ^1A2 | 2 | 0.6037735 | 16.42951 | 132512.968 | 1.17 |
| ^1A2 | 3 | 0.7030550 | 19.13110 | 154302.729 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4338784 | 11.80643 | 95225.303 | 98.00 |
| ^3A2 | 2 | 0.5858155 | 15.94085 | 128571.646 | 0.00 |
| ^3A2 | 3 | 0.7080326 | 19.26655 | 155395.188 | 0.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8555991260
2 ^1A1 -7.7501414767
3 ^1A1 -7.7136439506
1 ^3A1 -7.8683984161
2 ^3A1 -7.7752160416
3 ^3A1 -7.7141096598
1 ^1B1 -7.8175585852
2 ^1B1 -7.7115779835
3 ^1B1 -7.5473000301
1 ^3B1 -7.8347160184
2 ^3B1 -7.7234458602
3 ^3B1 -7.5900556444
1 ^1B2 -7.8175585852
2 ^1B2 -7.7115779835
3 ^1B2 -7.5473000301
1 ^3B2 -7.8347160184
2 ^3B2 -7.7234458602
3 ^3B2 -7.5900556444
1 ^1A2 -7.5634202581
2 ^1A2 -7.3926146506
3 ^1A2 -7.2933331934
1 ^3A2 -7.5625097563
2 ^3A2 -7.4105726362
3 ^3A2 -7.2883555853
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 176.900 27.342
Date and time (Linux) : Wed Oct 9 17:20:35 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 57 seconds
Total wall time used in DALTON: 27.40 seconds
Date and time (Linux) : Wed Oct 9 17:20:35 2019
Host name : nazare086.cluster
Reference in New Issue View Git Blame Copy Permalink