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BSE-PES/Data/diatomics/LIH/DZ/lih_lih-32.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** 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 17:20:42 2019
Host name : nazare066.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 3.200
*******************************************************************
*********** 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 -0.40193274 Isotope 1
1 : 0.00000000 0.00000000 2.79806726 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 -0.4019327428
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7980672572
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 : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.526943 0.000000 1.000000 0.000000
IC 2.526943 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 199996.17 MHz ( 6.671154 cm-1)
@ Nuclear repulsion energy : 0.937500000000 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 1.59226903 4.04714392 13.49981901
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: 0.01 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
-2.481805 -0.578702 -0.170973 -0.072521
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 17:20:42 2019
Host name : nazare066.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 -7.93458627691 5.92D-01 -7.93D+00 2 0 0 0
Virial theorem: -V/T = 1.967989
@ MULPOP Li 0.64; H -0.64;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97907990287 1.53D-01 -4.45D-02 2 0 0 0
Virial theorem: -V/T = 1.997987
@ MULPOP Li 0.35; H -0.35;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.98289191949 2.62D-02 -3.81D-03 2 0 0 0
Virial theorem: -V/T = 2.004437
@ MULPOP Li 0.20; H -0.20;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.98310482908 4.00D-03 -2.13D-04 2 0 0 0
Virial theorem: -V/T = 2.005051
@ MULPOP Li 0.16; H -0.16;
-----------------------------------------------------------------------------
@ 5 -7.98311313794 1.13D-03 -8.31D-06 2 0 0 0
Virial theorem: -V/T = 2.004987
@ MULPOP Li 0.16; H -0.16;
-----------------------------------------------------------------------------
@ 6 -7.98311407456 2.09D-04 -9.37D-07 2 0 0 0
Virial theorem: -V/T = 2.004968
@ MULPOP Li 0.16; H -0.16;
-----------------------------------------------------------------------------
@ 7 -7.98311409994 1.34D-05 -2.54D-08 2 0 0 0
Virial theorem: -V/T = 2.004961
@ MULPOP Li 0.16; H -0.16;
-----------------------------------------------------------------------------
@ 8 -7.98311410000 1.57D-06 -6.13D-11 2 0 0 0
Virial theorem: -V/T = 2.004961
@ MULPOP Li 0.16; H -0.16;
-----------------------------------------------------------------------------
@ 9 -7.98311410000 2.98D-07 -1.03D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.983114099998 2.98D-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 -2.45783630 -0.29491573 -0.00014214 0.10118661 0.14922697
0.27518645 0.36446487 0.54979305 0.73080588 0.91605816
1.99993259
2 B1 0.04187077 0.17642043 0.36251360 1.77148804
3 B2 0.04187077 0.17642043 0.36251360 1.77148804
4 A2 0.36446487
E(LUMO) : -0.00014214 au (symmetry 1)
- E(HOMO) : -0.29491573 au (symmetry 1)
------------------------------------------
gap : 0.29477359 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.020 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.983114099998
@ Nuclear repulsion: 0.937500000000
@ Electronic energy: -8.920614099998
@ Final gradient norm: 0.000000298040
Date and time (Linux) : Wed Oct 9 17:20:42 2019
Host name : nazare066.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 0.9996 -0.0245 0.1290 -0.0132 -0.4268 -0.2836 -0.0000
2 Li :s 0.0005 0.2881 0.0621 0.0508 -1.3745 -0.8664 -0.0000
3 Li :s -0.0042 0.1220 -0.8041 0.6526 1.6781 0.4381 -0.0000
4 Li :pz -0.0125 0.2557 0.2120 -0.3543 0.7133 -0.8798 -0.0000
5 Li :pz 0.0025 0.0178 0.4885 1.1307 -0.2560 0.2769 -0.0000
6 Li :dxx -0.0003 -0.0186 0.0037 -0.0072 -0.0563 -0.1986 -0.5000
7 Li :dyy -0.0003 -0.0186 0.0037 -0.0072 -0.0563 -0.1986 0.5000
8 Li :dzz -0.0040 0.0260 -0.0234 0.0368 -0.0791 0.2837 -0.0000
9 H :s 0.0050 0.6580 0.1189 -0.1658 0.0286 0.1708 0.0000
10 H :s 0.0084 -0.0535 0.0250 -0.5220 -0.3028 0.5012 -0.0000
11 H :pz -0.0016 -0.0113 0.0003 0.0066 0.0054 0.0137 -0.0000
Orbital 8 9 10 11
1 Li :s -0.7186 0.7480 0.0320 0.6163
2 Li :s -1.8137 3.4606 -0.2540 1.8019
3 Li :s -0.1609 0.4185 0.2558 0.0193
4 Li :pz -2.0330 -0.3311 -0.1505 1.2134
5 Li :pz -0.0685 0.0150 0.2806 -0.0910
6 Li :dxx 0.4473 -1.0025 0.1725 -0.3725
7 Li :dyy 0.4473 -1.0025 0.1725 -0.3725
8 Li :dzz -0.8679 -1.2107 -0.1321 0.1696
9 H :s -0.1311 0.2275 2.4264 0.1188
10 H :s 3.3084 0.2520 -2.5033 -1.7321
11 H :pz -0.0175 -0.0362 -0.0292 1.1651
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0890 -1.2684 0.1588 -0.1747
2 Li :px 0.9400 0.8715 -0.0566 0.0428
3 Li :dxz -0.0538 0.1232 0.9911 -0.2849
4 H :px 0.0070 -0.0104 0.0010 1.0492
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0890 -1.2684 0.1588 -0.1747
2 Li :py 0.9400 0.8715 -0.0566 0.0428
3 Li :dyz -0.0538 0.1232 0.9911 -0.2849
4 H :py 0.0070 -0.0104 0.0010 1.0492
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 17:20:42 2019
Host name : nazare066.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 : -8.0069418063835087
Iter. 1: Coupled cluster CC2 energy : -8.0069393586901949
Iter. 2: Coupled cluster CC2 energy : -8.0070950478661782
Iter. 3: Coupled cluster CC2 energy : -8.0071132708868653
Iter. 4: Coupled cluster CC2 energy : -8.0071093635187900
Iter. 5: Coupled cluster CC2 energy : -8.0071097421062944
Iter. 6: Coupled cluster CC2 energy : -8.0071097907979549
Iter. 7: Coupled cluster CC2 energy : -8.0071097857434932
CC2 energy converged to within 0.10D-07 is -8.007109785743
Final 2-norm of the CC vector function: 1.62168521D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9831141000
Total MP2 energy: -8.0069418064
Total CC2 energy: -8.0071097857
+--------------------------------------------+
! 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 0.1326040271 3.6083391297
2 0.2452932239 6.6747681607
3 0.2776486075 7.5552029347
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.874505758627013
@@ 1 2 -7.761816561803919
@@ 1 3 -7.729461178219402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7401 %
Double Excitation Contribution : 4.2599 %
||T1||/||T2|| : 4.7408
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 | | 0.943042 |
| 1 1 | 3 2 | 12 | | 0.222206 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.105416 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.130384 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078823 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.063897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.195694
Printed all double excitations greater than 0.041279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2535 %
Double Excitation Contribution : 2.7465 %
||T1||/||T2|| : 5.9507
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 | | 0.966054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.053621 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.118851 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.043454 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.049069 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.054669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197234
Printed all double excitations greater than 0.033145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4278 %
Double Excitation Contribution : 4.5722 %
||T1||/||T2|| : 4.5685
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 | | -0.239575 |
| 1 1 | 3 2 | 12 | | 0.934396 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.117730 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.124552 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.083096 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.069104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195374
Printed all double excitations greater than 0.042765
--------------------------
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 0.1114440070 3.0325456930
2 0.2098231711 5.7095789250
3 0.2779100156 7.5623162097
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.895665778722282
@@ 1 2 -7.797286614642325
@@ 1 3 -7.729199770165082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4858 %
Double Excitation Contribution (+/-): 0.0012 % / 0.5130 %
||T1||/||T2|| : 13.9092
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 | | 0.898246 |
| 1 1 | 2 2 | 11 | | -0.342322 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.042757 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037600 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.032944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3731 %
Double Excitation Contribution (+/-): 0.0006 % / 0.6263 %
||T1||/||T2|| : 12.5902
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 | | 0.321274 |
| 1 1 | 2 2 | 11 | | 0.882911 |
| 1 1 | 3 2 | 12 | | 0.269595 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.059871 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.021082 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.020404 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.032749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.015836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9510 %
Double Excitation Contribution (+/-): 0.0012 % / 1.0478 %
||T1||/||T2|| : 9.7122
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 | | -0.253099 |
| 1 1 | 3 2 | 12 | | 0.940552 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039560 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.042015 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.059198 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.042714 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.034518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020484
*******************************************************************************
--------------------------
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. 90
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1697975933 4.6204275499
2 0.2749991840 7.4831084533
3 0.4418521288 12.0234080405
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.837312192419159
@@ 2 2 -7.732110601741740
@@ 2 3 -7.565257656952055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0558 %
Double Excitation Contribution : 4.9442 %
||T1||/||T2|| : 4.3847
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 | | 0.914849 |
| 2 1 | 2 2 | 6 | | -0.332265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.107340 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.129110 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.088268 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.067889 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.050378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.194993
Printed all double excitations greater than 0.044471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5819 %
Double Excitation Contribution : 4.4181 %
||T1||/||T2|| : 4.6513
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 | | 0.336706 |
| 2 1 | 2 2 | 6 | | 0.916073 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.065354 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.095301 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.104538 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.099918 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.068282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.195532
Printed all double excitations greater than 0.042038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0234 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 | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.979213 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.058066 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.048329 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.068605 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.088052 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.087176 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.196365
Printed all double excitations greater than 0.037957
*******************************************************************************
--------------------------
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.250
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1545703264 4.2060725387
2 0.2671523562 7.2695854081
3 0.3973363526 10.8120721516
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.852539459359104
@@ 2 2 -7.739957429508500
@@ 2 3 -7.609773433127042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3556 %
Double Excitation Contribution (+/-): 0.0011 % / 0.6433 %
||T1||/||T2|| : 12.4173
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 | | 0.884593 |
| 2 1 | 2 2 | 6 | | -0.421471 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.034419 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.048900 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031391 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.031315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1129 %
Double Excitation Contribution (+/-): 0.0010 % / 0.8861 %
||T1||/||T2|| : 10.5701
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 | | 0.443023 |
| 2 1 | 2 2 | 6 | | 0.874026 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027207 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.037922 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.020870 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036995 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.047559 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.032719 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.029744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3254 %
Double Excitation Contribution (+/-): 0.0008 % / 0.6739 %
||T1||/||T2|| : 12.1337
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 | | -0.229456 |
| 2 1 | 3 2 | 7 | | -0.965421 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021895 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019181 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.037979 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.042206 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031513 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016427
*******************************************************************************
--------------------------
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. 90
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1697975933 4.6204275499
2 0.2749991840 7.4831084533
3 0.4418521288 12.0234080405
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.837312192419159
@@ 3 2 -7.732110601741742
@@ 3 3 -7.565257656952054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0558 %
Double Excitation Contribution : 4.9442 %
||T1||/||T2|| : 4.3847
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 | | 0.914849 |
| 3 1 | 2 2 | 6 | | -0.332265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.107340 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.129110 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.088268 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.067889 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.050378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.194993
Printed all double excitations greater than 0.044471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5819 %
Double Excitation Contribution : 4.4181 %
||T1||/||T2|| : 4.6513
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 | | 0.336706 |
| 3 1 | 2 2 | 6 | | 0.916073 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.065354 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.095301 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.104538 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.099918 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.068282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.195532
Printed all double excitations greater than 0.042038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0234 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 | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.979213 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.058066 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.048329 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.068605 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.088052 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.087176 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.196365
Printed all double excitations greater than 0.037957
*******************************************************************************
--------------------------
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.250
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1545703264 4.2060725387
2 0.2671523562 7.2695854081
3 0.3973363526 10.8120721516
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.852539459359104
@@ 3 2 -7.739957429508503
@@ 3 3 -7.609773433127041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3556 %
Double Excitation Contribution (+/-): 0.0011 % / 0.6433 %
||T1||/||T2|| : 12.4173
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 | | 0.884593 |
| 3 1 | 2 2 | 6 | | -0.421471 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.034419 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.048900 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031391 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.031315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1129 %
Double Excitation Contribution (+/-): 0.0010 % / 0.8861 %
||T1||/||T2|| : 10.5701
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 | | 0.443023 |
| 3 1 | 2 2 | 6 | | 0.874026 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027207 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.037922 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.020870 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036995 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.047559 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.032719 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.029744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3254 %
Double Excitation Contribution (+/-): 0.0008 % / 0.6739 %
||T1||/||T2|| : 12.1337
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 | | -0.229456 |
| 3 1 | 3 2 | 7 | | -0.965421 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021895 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019181 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.037979 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.042206 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031513 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016427
*******************************************************************************
--------------------------
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 0.4290620658 11.6753727216
2 0.6743791852 18.3507911119
3 0.8081226765 21.9901366403
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.578047719973332
@@ 4 2 -7.332730600534709
@@ 4 3 -7.198987109198240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8163 %
Double Excitation Contribution : 5.1837 %
||T1||/||T2|| : 4.2768
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 | | 0.973736 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.058988 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.045575 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.045575 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.051147 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.099008 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.110585 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.106509 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.069177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.194747
Printed all double excitations greater than 0.045536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2952 %
Double Excitation Contribution : 99.7048 %
||T1||/||T2|| : 0.0544
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 | | 0.054333 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.010867
Printed all double excitations greater than 0.199705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9901 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 | -0.707103 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707110 |
+=============================================================================+
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 0.4288687847 11.6701132761
2 0.6735730110 18.3288539945
3 0.8081230705 21.9901473615
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.578241001043026
@@ 4 2 -7.333536774791853
@@ 4 3 -7.198986715200932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2885 %
Double Excitation Contribution (+/-): 0.0007 % / 0.7108 %
||T1||/||T2|| : 11.8132
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 | | 0.996436 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.039960 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.049887 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.040728 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.034764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3289 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 : 21.9901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9996 %
||T1||/||T2|| : 0.0019
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 | | 0.001932 |
+-----------------------------------------------------------------------------+
| 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 0.000386
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 : -8.0071097857434932
Iter. 1: Coupled cluster CCSD energy : -8.0127728391506263
Iter. 2: Coupled cluster CCSD energy : -8.0151677442312526
Iter. 3: Coupled cluster CCSD energy : -8.0153480021176176
Iter. 4: Coupled cluster CCSD energy : -8.0154479586109382
Iter. 5: Coupled cluster CCSD energy : -8.0154369580410183
Iter. 6: Coupled cluster CCSD energy : -8.0154373327929793
Iter. 7: Coupled cluster CCSD energy : -8.0154405267701314
Iter. 8: Coupled cluster CCSD energy : -8.0154412006579427
Iter. 9: Coupled cluster CCSD energy : -8.0154411326571040
Iter. 10: Coupled cluster CCSD energy : -8.0154411102336081
Iter. 11: Coupled cluster CCSD energy : -8.0154411150969782
CCSD energy converged to within 0.10D-07 is -8.015441115097
Final 2-norm of the CC vector function: 5.20282996D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9831141000
Total RSTAR energy: -8.0071097857
Total CCSD energy: -8.0154411151
+--------------------------------------------+
! 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 0.1229234413 3.3449169892
2 0.2358279083 6.4172038205
3 0.2703156437 7.3556628376
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.892517673812251
@@ 1 2 -7.779613206784063
@@ 1 3 -7.745125471436068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0574 %
Double Excitation Contribution : 9.9426 %
||T1||/||T2|| : 3.0096
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 | | 0.910730 |
| 1 1 | 3 2 | 12 | | 0.221582 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.130350 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.191864 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.146244 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.189797
Printed all double excitations greater than 0.063064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5399 %
Double Excitation Contribution : 7.4601 %
||T1||/||T2|| : 3.5220
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 | | 0.936174 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.098320 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.176090 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.106552 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.116676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192395
Printed all double excitations greater than 0.054626
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7159 %
Double Excitation Contribution : 9.2841 %
||T1||/||T2|| : 3.1259
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 | | -0.248532 |
| 1 1 | 3 2 | 12 | | 0.904517 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.136095 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.170947 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.142518 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.190490
Printed all double excitations greater than 0.060940
--------------------------
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 0.1084256432 2.9504118356
2 0.2071107875 5.6357712125
3 0.2699190509 7.3448709997
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.907015471887680
@@ 1 2 -7.808330327603553
@@ 1 3 -7.745522064192602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6824 %
Double Excitation Contribution (+/-): 0.0017 % / 1.3159 %
||T1||/||T2|| : 8.6541
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 | | 0.906669 |
| 1 1 | 2 2 | 11 | | -0.312025 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062929 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.060194 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4708 %
Double Excitation Contribution (+/-): 0.0007 % / 1.5285 %
||T1||/||T2|| : 8.0246
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 | | 0.260319 |
| 1 1 | 2 2 | 11 | | 0.898860 |
| 1 1 | 3 2 | 12 | | 0.266904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.085181 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.030403 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.025386 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.042136 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5237 %
Double Excitation Contribution (+/-): 0.0016 % / 2.4747 %
||T1||/||T2|| : 6.2755
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 | | -0.261105 |
| 1 1 | 3 2 | 12 | | 0.930438 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.042438 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.062891 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.087814 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.072742 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197508
Printed all double excitations greater than 0.031473
*******************************************************************************
--------------------------
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 0.1600669820 4.3556441458
2 0.2656615206 7.2290177061
3 0.4307541211 11.7214158903
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.855374133122309
@@ 2 2 -7.749779594523077
@@ 2 3 -7.584686993958424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5494 %
Double Excitation Contribution : 10.4506 %
||T1||/||T2|| : 2.9273
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 | | 0.879237 |
| 2 1 | 2 2 | 6 | | -0.344076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132283 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174462 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139737 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129797 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067712 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189261
Printed all double excitations greater than 0.064655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1666 %
Double Excitation Contribution : 9.8334 %
||T1||/||T2|| : 3.0281
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 | | 0.358111 |
| 2 1 | 2 2 | 6 | | 0.877299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077080 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132609 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158365 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157174 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.189912
Printed all double excitations greater than 0.062717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3165 %
Double Excitation Contribution : 9.6835 %
||T1||/||T2|| : 3.0540
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 | | 0.945550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.123449 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167373 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.166445 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190070
Printed all double excitations greater than 0.062236
*******************************************************************************
--------------------------
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 0.1479773043 4.0266672822
2 0.2595437217 7.0625439295
3 0.3905043425 10.6261636987
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.867463810778268
@@ 2 2 -7.755897393432981
@@ 2 3 -7.624936772623929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9938 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0047 %
||T1||/||T2|| : 6.9890
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 | | 0.879189 |
| 2 1 | 2 2 | 6 | | -0.421459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.056969 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077577 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060276 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059930 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030753 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6928 %
Double Excitation Contribution (+/-): 0.0014 % / 2.3058 %
||T1||/||T2|| : 6.5071
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 | | 0.440567 |
| 2 1 | 2 2 | 6 | | 0.869955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031748 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045977 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031284 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034650 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059532 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078321 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063626 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197679
Printed all double excitations greater than 0.030379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9515 %
Double Excitation Contribution (+/-): 0.0009 % / 2.0476 %
||T1||/||T2|| : 6.9149
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 | | -0.199703 |
| 2 1 | 3 2 | 7 | | -0.965982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031016 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029875 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.066299 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.075813 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.059552 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197941
Printed all double excitations greater than 0.028625
*******************************************************************************
--------------------------
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 0.1600669820 4.3556441458
2 0.2656615206 7.2290177061
3 0.4307541211 11.7214158903
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.855374133122309
@@ 3 2 -7.749779594523078
@@ 3 3 -7.584686993958424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5494 %
Double Excitation Contribution : 10.4506 %
||T1||/||T2|| : 2.9273
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 | | 0.879237 |
| 3 1 | 2 2 | 6 | | -0.344076 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132283 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174462 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139737 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129797 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067712 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189261
Printed all double excitations greater than 0.064655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1666 %
Double Excitation Contribution : 9.8334 %
||T1||/||T2|| : 3.0281
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 | | 0.358111 |
| 3 1 | 2 2 | 6 | | 0.877299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077080 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132609 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158365 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157174 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.189912
Printed all double excitations greater than 0.062717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3165 %
Double Excitation Contribution : 9.6835 %
||T1||/||T2|| : 3.0540
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 | | 0.945550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.123449 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167373 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.166445 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190070
Printed all double excitations greater than 0.062236
*******************************************************************************
--------------------------
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 0.1479773043 4.0266672822
2 0.2595437217 7.0625439295
3 0.3905043425 10.6261636987
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.867463810778268
@@ 3 2 -7.755897393432982
@@ 3 3 -7.624936772623928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9938 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0047 %
||T1||/||T2|| : 6.9890
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 | | 0.879189 |
| 3 1 | 2 2 | 6 | | -0.421459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.056969 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077577 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060276 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059930 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030753 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6928 %
Double Excitation Contribution (+/-): 0.0014 % / 2.3058 %
||T1||/||T2|| : 6.5071
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 | | 0.440567 |
| 3 1 | 2 2 | 6 | | 0.869955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031748 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045977 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031284 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034650 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059532 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078321 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063626 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197679
Printed all double excitations greater than 0.030379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9515 %
Double Excitation Contribution (+/-): 0.0009 % / 2.0476 %
||T1||/||T2|| : 6.9149
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 | | -0.199703 |
| 3 1 | 3 2 | 7 | | -0.965982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031016 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029875 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.066299 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.075813 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.059552 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197941
Printed all double excitations greater than 0.028625
*******************************************************************************
--------------------------
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 0.4173115086 11.3556237967
2 0.5755758770 15.6622163312
3 0.6686946749 18.1961077167
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.598129606460850
@@ 4 2 -7.439865238090312
@@ 4 3 -7.346746440240214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8717 %
Double Excitation Contribution : 11.1283 %
||T1||/||T2|| : 2.8260
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 | | 0.942717 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.131988 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.170256 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.151096 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.188544
Printed all double excitations greater than 0.066718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4964 %
Double Excitation Contribution : 99.5036 %
||T1||/||T2|| : 0.0706
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 | | -0.070458 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.631341 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.411723 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266123 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.411723 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.014092
Printed all double excitations greater than 0.199503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1961 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 | -0.631202 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.301090 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.631202 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.301090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
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 0.4178091302 11.3691647695
2 0.5625649979 15.3081723022
3 0.6735977099 18.3295260862
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.597631984852346
@@ 4 2 -7.452876117149541
@@ 4 3 -7.341843405227890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5588 %
Double Excitation Contribution (+/-): 0.0008 % / 2.4404 %
||T1||/||T2|| : 6.3217
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 | | 0.987719 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.070084 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.089745 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.078645 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0027 % / 99.9973 %
||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 | 0.633156 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.417745 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.283308 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.417745 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.283309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
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 : 18.3295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1319 %
Double Excitation Contribution (+/-): 0.0013 % / 99.8669 %
||T1||/||T2|| : 0.0363
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 | | -0.036312 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629359 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.298394 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629382 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.298360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.007262
Printed all double excitations greater than 0.199868
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 : -8.0154411150969782
Iter. 1: Coupled cluster CC3 energy : -8.0154521183316643
Iter. 2: Coupled cluster CC3 energy : -8.0154542393515591
Iter. 3: Coupled cluster CC3 energy : -8.0154552384425166
Iter. 4: Coupled cluster CC3 energy : -8.0154557250929219
Iter. 5: Coupled cluster CC3 energy : -8.0154557980614278
Iter. 6: Coupled cluster CC3 energy : -8.0154557674035676
Iter. 7: Coupled cluster CC3 energy : -8.0154557653216081
CC3 energy converged to within 0.10D-07 is -8.015455765322
Final 2-norm of the CC vector function: 4.00660804D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9831141000
Total RSTAR energy: -8.0154411151
Total CC3 energy: -8.0154557653
+--------------------------------------------+
! 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= 0.270316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1228342565 3.3424901474
2 0.2358121740 6.4167756691
3 0.2702675868 7.3543551443
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.892621508834750
@@ 1 2 -7.779643591283622
@@ 1 3 -7.745188178506646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0166 %
Double Excitation Contribution : 9.9834 %
||T1||/||T2|| : 3.0028
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 | | 0.910445 |
| 1 1 | 3 2 | 12 | | 0.221693 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.130715 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.192299 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.146483 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.189754
Printed all double excitations greater than 0.063193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5240 %
Double Excitation Contribution : 7.4760 %
||T1||/||T2|| : 3.5180
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 | | 0.936102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.098510 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.176325 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.106684 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.116720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192379
Printed all double excitations greater than 0.054684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6855 %
Double Excitation Contribution : 9.3145 %
||T1||/||T2|| : 3.1202
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 | | -0.248765 |
| 1 1 | 3 2 | 12 | | 0.904398 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.136433 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.171280 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.142754 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.190458
Printed all double excitations greater than 0.061039
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= 0.270268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122834 3.342490
2 0.235812 6.416776
3 0.270268 7.354355
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 -7.745188177813168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0166 %
Double Excitation Contribution : 9.9834 %
||T1||/||T2|| : 3.0028
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 | | 0.910445 |
| 1 1 | 3 2 | 12 | | 0.221693 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.130715 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.192299 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.146483 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.189754
Printed all double excitations greater than 0.063193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5240 %
Double Excitation Contribution : 7.4760 %
||T1||/||T2|| : 3.5180
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 | | 0.936102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.098510 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.176325 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.106684 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.116720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192379
Printed all double excitations greater than 0.054684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6855 %
Double Excitation Contribution : 9.3145 %
||T1||/||T2|| : 3.1202
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 | | -0.248765 |
| 1 1 | 3 2 | 12 | | 0.904398 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.136433 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.171280 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.142754 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.190458
Printed all double excitations greater than 0.061039
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= 0.235812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122835 3.342509
2 0.235812 6.416777
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 -7.779643560301007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0166 %
Double Excitation Contribution : 9.9834 %
||T1||/||T2|| : 3.0028
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 | | 0.910445 |
| 1 1 | 3 2 | 12 | | 0.221693 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.130715 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.192299 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.146483 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.189754
Printed all double excitations greater than 0.063193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5240 %
Double Excitation Contribution : 7.4760 %
||T1||/||T2|| : 3.5180
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 | | 0.936103 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.098510 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.176325 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.106684 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.116720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192379
Printed all double excitations greater than 0.054684
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122837 3.342567
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.892618689237739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0166 %
Double Excitation Contribution : 9.9834 %
||T1||/||T2|| : 3.0028
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 | | 0.910445 |
| 1 1 | 3 2 | 12 | | 0.221693 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.130715 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.192299 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.146483 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.189754
Printed all double excitations greater than 0.063193
--------------------------
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= 0.269919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1084229936 2.9503397355
2 0.2071126516 5.6358219372
3 0.2698721703 7.3435953134
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.907032771742394
@@ 1 2 -7.808343113730508
@@ 1 3 -7.745583595027482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6778 %
Double Excitation Contribution (+/-): 0.0018 % / 1.3204 %
||T1||/||T2|| : 8.6389
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 | | 0.906691 |
| 1 1 | 2 2 | 11 | | -0.311888 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063059 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.060313 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.022998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4671 %
Double Excitation Contribution (+/-): 0.0007 % / 1.5322 %
||T1||/||T2|| : 8.0146
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 | | 0.260131 |
| 1 1 | 2 2 | 11 | | 0.898840 |
| 1 1 | 3 2 | 12 | | 0.266985 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.085333 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.030456 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.025385 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.042141 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5137 %
Double Excitation Contribution (+/-): 0.0017 % / 2.4846 %
||T1||/||T2|| : 6.2627
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 | | -0.261130 |
| 1 1 | 3 2 | 12 | | 0.930341 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.042509 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.063099 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.088000 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.072879 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197498
Printed all double excitations greater than 0.031536
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= 0.269872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108423 2.950340
2 0.207113 5.635822
3 0.269872 7.343595
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 -7.745583595164332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6778 %
Double Excitation Contribution (+/-): 0.0018 % / 1.3204 %
||T1||/||T2|| : 8.6389
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 | | 0.906691 |
| 1 1 | 2 2 | 11 | | -0.311888 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063059 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.060313 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.022998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4671 %
Double Excitation Contribution (+/-): 0.0007 % / 1.5322 %
||T1||/||T2|| : 8.0146
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 | | 0.260131 |
| 1 1 | 2 2 | 11 | | 0.898840 |
| 1 1 | 3 2 | 12 | | 0.266985 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.085333 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.030456 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.025385 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.042141 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5137 %
Double Excitation Contribution (+/-): 0.0017 % / 2.4846 %
||T1||/||T2|| : 6.2627
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 | | -0.261130 |
| 1 1 | 3 2 | 12 | | 0.930341 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.042509 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.063099 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.088000 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.072879 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197498
Printed all double excitations greater than 0.031536
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= 0.207113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108423 2.950331
2 0.207112 5.635815
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.808343359480826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6778 %
Double Excitation Contribution (+/-): 0.0018 % / 1.3204 %
||T1||/||T2|| : 8.6389
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 | | 0.906691 |
| 1 1 | 2 2 | 11 | | -0.311888 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063059 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.060313 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.022998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4671 %
Double Excitation Contribution (+/-): 0.0007 % / 1.5322 %
||T1||/||T2|| : 8.0146
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 | | 0.260129 |
| 1 1 | 2 2 | 11 | | 0.898841 |
| 1 1 | 3 2 | 12 | | 0.266985 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.085333 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.030456 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.025385 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.042141 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024762
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.108423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108422 2.950317
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.907033616686443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6778 %
Double Excitation Contribution (+/-): 0.0018 % / 1.3204 %
||T1||/||T2|| : 8.6389
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 | | 0.906691 |
| 1 1 | 2 2 | 11 | | -0.311888 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063059 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.060313 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.022998
*******************************************************************************
--------------------------
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= 0.430754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1600117582 4.3541414291
2 0.2655931442 7.2271570891
3 0.4307244540 11.7206086051
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.855444007171553
@@ 2 2 -7.749862621169278
@@ 2 3 -7.584731311369889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5178 %
Double Excitation Contribution : 10.4822 %
||T1||/||T2|| : 2.9223
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 | | 0.878939 |
| 2 1 | 2 2 | 6 | | -0.344375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174698 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139922 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129832 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067906 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189228
Printed all double excitations greater than 0.064753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1404 %
Double Excitation Contribution : 9.8596 %
||T1||/||T2|| : 3.0236
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 | | 0.358466 |
| 2 1 | 2 2 | 6 | | 0.877007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077252 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132895 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158595 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157320 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.189885
Printed all double excitations greater than 0.062800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2924 %
Double Excitation Contribution : 9.7076 %
||T1||/||T2|| : 3.0498
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 | | 0.945437 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.123693 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167590 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.166643 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190045
Printed all double excitations greater than 0.062314
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= 0.430724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160012 4.354141
2 0.265593 7.227157
3 0.430724 11.720609
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 -7.584731311074830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5178 %
Double Excitation Contribution : 10.4822 %
||T1||/||T2|| : 2.9223
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 | | 0.878939 |
| 2 1 | 2 2 | 6 | | -0.344375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174698 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139922 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129832 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067906 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189228
Printed all double excitations greater than 0.064753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1404 %
Double Excitation Contribution : 9.8596 %
||T1||/||T2|| : 3.0236
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 | | 0.358466 |
| 2 1 | 2 2 | 6 | | 0.877007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077252 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132895 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158595 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157320 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.189885
Printed all double excitations greater than 0.062800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2924 %
Double Excitation Contribution : 9.7076 %
||T1||/||T2|| : 3.0498
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 | | 0.945437 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.123693 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167590 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.166643 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190045
Printed all double excitations greater than 0.062314
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= 0.265593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160014 4.354213
2 0.265596 7.227234
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.749859776923238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5178 %
Double Excitation Contribution : 10.4822 %
||T1||/||T2|| : 2.9223
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 | | 0.878944 |
| 2 1 | 2 2 | 6 | | -0.344362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174699 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139923 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129833 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067904 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189228
Printed all double excitations greater than 0.064752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1404 %
Double Excitation Contribution : 9.8596 %
||T1||/||T2|| : 3.0236
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 | | 0.358453 |
| 2 1 | 2 2 | 6 | | 0.877012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077249 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132896 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158596 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157321 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.189885
Printed all double excitations greater than 0.062800
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160016 4.354256
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.855439790791622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5178 %
Double Excitation Contribution : 10.4822 %
||T1||/||T2|| : 2.9223
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 | | 0.878944 |
| 2 1 | 2 2 | 6 | | -0.344362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174699 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139923 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129833 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067904 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189228
Printed all double excitations greater than 0.064752
*******************************************************************************
--------------------------
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= 0.390504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1479496013 4.0259134456
2 0.2595009412 7.0613798139
3 0.3904732898 10.6253187125
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.867506163987665
@@ 2 2 -7.755954824118910
@@ 2 3 -7.624982475522060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9883 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0101 %
||T1||/||T2|| : 6.9793
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 | | 0.879044 |
| 2 1 | 2 2 | 6 | | -0.421700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057099 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077680 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060343 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059935 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030835 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6857 %
Double Excitation Contribution (+/-): 0.0015 % / 2.3128 %
||T1||/||T2|| : 6.4970
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 | | 0.440770 |
| 2 1 | 2 2 | 6 | | 0.869834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031863 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046087 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031327 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034673 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059696 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078420 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063714 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.030425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9437 %
Double Excitation Contribution (+/-): 0.0010 % / 2.0553 %
||T1||/||T2|| : 6.9016
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 | | -0.199511 |
| 2 1 | 3 2 | 7 | | -0.965988 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031134 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029949 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.066485 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.075931 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.059608 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.028679
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= 0.390473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147950 4.025913
2 0.259501 7.061380
3 0.390473 10.625319
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 -7.624982475605458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9883 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0101 %
||T1||/||T2|| : 6.9793
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 | | 0.879044 |
| 2 1 | 2 2 | 6 | | -0.421700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057099 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077680 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060343 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059935 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030835 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6857 %
Double Excitation Contribution (+/-): 0.0015 % / 2.3128 %
||T1||/||T2|| : 6.4970
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 | | 0.440770 |
| 2 1 | 2 2 | 6 | | 0.869834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031863 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046087 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031327 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034673 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059696 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078420 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063714 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.030425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9437 %
Double Excitation Contribution (+/-): 0.0010 % / 2.0553 %
||T1||/||T2|| : 6.9016
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 | | -0.199511 |
| 2 1 | 3 2 | 7 | | -0.965988 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031134 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029949 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.066485 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.075931 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.059608 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.028679
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= 0.259501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147949 4.025909
2 0.259501 7.061380
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.755954822032694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9883 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0101 %
||T1||/||T2|| : 6.9792
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 | | 0.879047 |
| 2 1 | 2 2 | 6 | | -0.421694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057100 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077680 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060343 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059935 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030834 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6857 %
Double Excitation Contribution (+/-): 0.0015 % / 2.3128 %
||T1||/||T2|| : 6.4970
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 | | 0.440763 |
| 2 1 | 2 2 | 6 | | 0.869837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031863 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046086 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031327 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034672 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059697 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078420 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063714 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.030425
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147947 4.025829
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.867509253755362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9878 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0107 %
||T1||/||T2|| : 6.9783
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 | | 0.879045 |
| 2 1 | 2 2 | 6 | | -0.421693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057107 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077685 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060359 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059945 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030836 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028371
*******************************************************************************
--------------------------
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= 0.430754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1600117582 4.3541414291
2 0.2655931442 7.2271570891
3 0.4307244540 11.7206086051
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.855444007171553
@@ 3 2 -7.749862621169278
@@ 3 3 -7.584731311369890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5178 %
Double Excitation Contribution : 10.4822 %
||T1||/||T2|| : 2.9223
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 | | 0.878939 |
| 3 1 | 2 2 | 6 | | -0.344375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174698 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139922 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129832 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067906 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189228
Printed all double excitations greater than 0.064753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1404 %
Double Excitation Contribution : 9.8596 %
||T1||/||T2|| : 3.0236
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 | | 0.358466 |
| 3 1 | 2 2 | 6 | | 0.877007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077252 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132895 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158595 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157320 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.189885
Printed all double excitations greater than 0.062800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2924 %
Double Excitation Contribution : 9.7076 %
||T1||/||T2|| : 3.0498
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 | | 0.945437 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.123693 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167590 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.166643 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190045
Printed all double excitations greater than 0.062314
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= 0.430724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160012 4.354141
2 0.265593 7.227157
3 0.430724 11.720609
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 -7.584731311074830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5178 %
Double Excitation Contribution : 10.4822 %
||T1||/||T2|| : 2.9223
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 | | 0.878939 |
| 3 1 | 2 2 | 6 | | -0.344375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174698 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139922 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129832 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067906 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189228
Printed all double excitations greater than 0.064753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1404 %
Double Excitation Contribution : 9.8596 %
||T1||/||T2|| : 3.0236
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 | | 0.358466 |
| 3 1 | 2 2 | 6 | | 0.877007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077252 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132895 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158595 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157320 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.189885
Printed all double excitations greater than 0.062800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2924 %
Double Excitation Contribution : 9.7076 %
||T1||/||T2|| : 3.0498
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 | | 0.945437 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.123693 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167590 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.166643 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190045
Printed all double excitations greater than 0.062314
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= 0.265593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160014 4.354213
2 0.265596 7.227234
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.749859776923239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5178 %
Double Excitation Contribution : 10.4822 %
||T1||/||T2|| : 2.9223
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 | | 0.878944 |
| 3 1 | 2 2 | 6 | | -0.344362 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174699 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139923 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129833 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067904 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189228
Printed all double excitations greater than 0.064752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1404 %
Double Excitation Contribution : 9.8596 %
||T1||/||T2|| : 3.0236
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 | | 0.358453 |
| 3 1 | 2 2 | 6 | | 0.877012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077249 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132896 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158596 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157321 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.189885
Printed all double excitations greater than 0.062800
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160016 4.354256
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.855439790791622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5178 %
Double Excitation Contribution : 10.4822 %
||T1||/||T2|| : 2.9223
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 | | 0.878944 |
| 3 1 | 2 2 | 6 | | -0.344362 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174699 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139923 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129833 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067904 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189228
Printed all double excitations greater than 0.064752
*******************************************************************************
--------------------------
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= 0.390504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1479496013 4.0259134456
2 0.2595009412 7.0613798139
3 0.3904732898 10.6253187125
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.867506163987664
@@ 3 2 -7.755954824118911
@@ 3 3 -7.624982475522059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9883 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0101 %
||T1||/||T2|| : 6.9793
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 | | 0.879044 |
| 3 1 | 2 2 | 6 | | -0.421700 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057099 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077680 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060343 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059935 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030835 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6857 %
Double Excitation Contribution (+/-): 0.0015 % / 2.3128 %
||T1||/||T2|| : 6.4970
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 | | 0.440770 |
| 3 1 | 2 2 | 6 | | 0.869834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031863 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046087 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031327 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034673 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059696 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078420 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063714 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.030425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9437 %
Double Excitation Contribution (+/-): 0.0010 % / 2.0553 %
||T1||/||T2|| : 6.9016
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 | | -0.199511 |
| 3 1 | 3 2 | 7 | | -0.965988 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031134 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029949 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.066485 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.075931 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.059608 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.028679
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= 0.390473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147950 4.025913
2 0.259501 7.061380
3 0.390473 10.625319
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 -7.624982475605458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9883 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0101 %
||T1||/||T2|| : 6.9793
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 | | 0.879044 |
| 3 1 | 2 2 | 6 | | -0.421700 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057099 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077680 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060343 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059935 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030835 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6857 %
Double Excitation Contribution (+/-): 0.0015 % / 2.3128 %
||T1||/||T2|| : 6.4970
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 | | 0.440770 |
| 3 1 | 2 2 | 6 | | 0.869834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031863 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046087 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031327 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034673 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059696 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078420 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063714 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.030425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9437 %
Double Excitation Contribution (+/-): 0.0010 % / 2.0553 %
||T1||/||T2|| : 6.9016
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 | | -0.199511 |
| 3 1 | 3 2 | 7 | | -0.965988 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031134 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029949 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.066485 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.075931 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.059608 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.028679
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= 0.259501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147949 4.025909
2 0.259501 7.061380
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.755954822032694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9883 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0101 %
||T1||/||T2|| : 6.9792
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 | | 0.879047 |
| 3 1 | 2 2 | 6 | | -0.421694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057100 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077680 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060343 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059935 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030834 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6857 %
Double Excitation Contribution (+/-): 0.0015 % / 2.3128 %
||T1||/||T2|| : 6.4970
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 | | 0.440763 |
| 3 1 | 2 2 | 6 | | 0.869837 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031863 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046086 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031327 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034672 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059697 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078420 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063714 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.030425
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147947 4.025829
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.867509253755362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9878 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0107 %
||T1||/||T2|| : 6.9783
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 | | 0.879045 |
| 3 1 | 2 2 | 6 | | -0.421693 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057107 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077685 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060359 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059945 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030836 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028371
*******************************************************************************
--------------------------
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= 0.668695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4172650333 11.3543591393
2 0.5747114678 15.6386945595
3 0.6678452884 18.1729947356
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.598190731994020
@@ 4 2 -7.440744297547221
@@ 4 3 -7.347610476917583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8391 %
Double Excitation Contribution : 11.1609 %
||T1||/||T2|| : 2.8213
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 | | 0.942544 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.132244 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.170446 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.151215 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.188509
Printed all double excitations greater than 0.066816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5009 %
Double Excitation Contribution : 99.4991 %
||T1||/||T2|| : 0.0710
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 | | -0.070775 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.631787 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.411936 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.265384 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.411936 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.265384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.014155
Printed all double excitations greater than 0.199498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1730 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 | -0.631643 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.300273 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.631643 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.300273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
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= 0.667845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417265 11.354360
2 0.574712 15.638701
3 0.667846 18.173001
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.347610257342729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8391 %
Double Excitation Contribution : 11.1609 %
||T1||/||T2|| : 2.8213
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 | | 0.942544 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.132244 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.170446 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.151215 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.188509
Printed all double excitations greater than 0.066816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5009 %
Double Excitation Contribution : 99.4991 %
||T1||/||T2|| : 0.0710
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 | | -0.070775 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.631787 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.411936 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.265384 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.411936 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.265384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.014155
Printed all double excitations greater than 0.199498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1730 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 | -0.631643 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.300273 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.631643 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.300273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
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= 0.574712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417266 11.354398
2 0.574736 15.639358
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.440719924528440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8392 %
Double Excitation Contribution : 11.1608 %
||T1||/||T2|| : 2.8213
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 | | 0.942545 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.132246 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.170448 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.151216 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.188509
Printed all double excitations greater than 0.066815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5008 %
Double Excitation Contribution : 99.4992 %
||T1||/||T2|| : 0.0709
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 | | -0.070764 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.631788 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.411937 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.265385 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.411937 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.265385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.014153
Printed all double excitations greater than 0.199499
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417269 11.354459
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 -7.598187062658283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8392 %
Double Excitation Contribution : 11.1608 %
||T1||/||T2|| : 2.8213
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 | | 0.942545 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.132246 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.170448 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.151216 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.188509
Printed all double excitations greater than 0.066815
*******************************************************************************
--------------------------
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= 0.673598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4177868767 11.3685592206
2 0.5616513642 15.2833110636
3 0.6727560489 18.3066233267
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.597668888591734
@@ 4 2 -7.453804401108878
@@ 4 3 -7.342699716404759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5517 %
Double Excitation Contribution (+/-): 0.0008 % / 2.4474 %
||T1||/||T2|| : 6.3123
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 | | 0.987683 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.070253 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.089865 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.078772 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197537
Printed all double excitations greater than 0.031294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0026 % / 99.9974 %
||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 | 0.633487 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.418049 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282533 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.418049 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
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 : 18.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1317 %
Double Excitation Contribution (+/-): 0.0013 % / 99.8670 %
||T1||/||T2|| : 0.0363
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 | | -0.036293 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629823 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.297542 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629825 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.297543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.007259
Printed all double excitations greater than 0.199868
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= 0.672756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417787 11.368559
2 0.561652 15.283318
3 0.672756 18.306629
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.342699500985313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5517 %
Double Excitation Contribution (+/-): 0.0008 % / 2.4474 %
||T1||/||T2|| : 6.3123
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 | | 0.987683 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.070253 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.089865 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.078772 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197537
Printed all double excitations greater than 0.031294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0026 % / 99.9974 %
||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 | 0.633487 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.418049 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282533 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.418049 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
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 : 18.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1317 %
Double Excitation Contribution (+/-): 0.0013 % / 99.8670 %
||T1||/||T2|| : 0.0363
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 | | -0.036293 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629823 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.297542 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629825 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.297543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.007259
Printed all double excitations greater than 0.199868
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= 0.561652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417786 11.368547
2 0.561682 15.284147
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.453773692366794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5517 %
Double Excitation Contribution (+/-): 0.0008 % / 2.4474 %
||T1||/||T2|| : 6.3123
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 | | 0.987683 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.070253 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.089865 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.078772 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197537
Printed all double excitations greater than 0.031294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0026 % / 99.9974 %
||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 | 0.633487 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.418049 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282533 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.418049 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
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= 0.417786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417786 11.368532
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.597669871301907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5517 %
Double Excitation Contribution (+/-): 0.0008 % / 2.4474 %
||T1||/||T2|| : 6.3123
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 | | 0.987683 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.070253 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.089865 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.078772 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197537
Printed all double excitations greater than 0.031294
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9831141000
Total MP2 energy: -8.0069418064
Total CC2 energy: -8.0071097857
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1326040 | 3.60834 | 29103.220 | 95.74 |
| ^1A1 | 2 | 0.2452932 | 6.67477 | 53835.639 | 97.25 |
| ^1A1 | 3 | 0.2776486 | 7.55520 | 60936.825 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1114440 | 3.03255 | 24459.132 | 99.49 |
| ^3A1 | 2 | 0.2098232 | 5.70958 | 46050.863 | 99.37 |
| ^3A1 | 3 | 0.2779100 | 7.56232 | 60994.198 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1697976 | 4.62043 | 37266.264 | 95.06 |
| ^1B1 | 2 | 0.2749992 | 7.48311 | 60355.344 | 95.58 |
| ^1B1 | 3 | 0.4418521 | 12.02341 | 96975.332 | 96.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1545703 | 4.20607 | 33924.265 | 99.36 |
| ^3B1 | 2 | 0.2671524 | 7.26959 | 58633.164 | 99.11 |
| ^3B1 | 3 | 0.3973364 | 10.81207 | 87205.249 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1697976 | 4.62043 | 37266.264 | 95.06 |
| ^1B2 | 2 | 0.2749992 | 7.48311 | 60355.344 | 95.58 |
| ^1B2 | 3 | 0.4418521 | 12.02341 | 96975.332 | 96.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1545703 | 4.20607 | 33924.265 | 99.36 |
| ^3B2 | 2 | 0.2671524 | 7.26959 | 58633.164 | 99.11 |
| ^3B2 | 3 | 0.3973364 | 10.81207 | 87205.249 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4290621 | 11.67537 | 94168.238 | 94.82 |
| ^1A2 | 2 | 0.6743792 | 18.35079 | 148009.122 | 0.30 |
| ^1A2 | 3 | 0.8081227 | 21.99014 | 177362.425 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4288688 | 11.67011 | 94125.818 | 99.29 |
| ^3A2 | 2 | 0.6735730 | 18.32885 | 147832.187 | 0.00 |
| ^3A2 | 3 | 0.8081231 | 21.99015 | 177362.511 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8745057586
2 ^1A1 -7.7618165618
3 ^1A1 -7.7294611782
1 ^3A1 -7.8956657787
2 ^3A1 -7.7972866146
3 ^3A1 -7.7291997702
1 ^1B1 -7.8373121924
2 ^1B1 -7.7321106017
3 ^1B1 -7.5652576570
1 ^3B1 -7.8525394594
2 ^3B1 -7.7399574295
3 ^3B1 -7.6097734331
1 ^1B2 -7.8373121924
2 ^1B2 -7.7321106017
3 ^1B2 -7.5652576570
1 ^3B2 -7.8525394594
2 ^3B2 -7.7399574295
3 ^3B2 -7.6097734331
1 ^1A2 -7.5780477200
2 ^1A2 -7.3327306005
3 ^1A2 -7.1989871092
1 ^3A2 -7.5782410010
2 ^3A2 -7.3335367748
3 ^3A2 -7.1989867152
Total SCF energy: -7.9831141000
Total RSTAR energy: -8.0071097857
Total CCSD energy: -8.0154411151
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1229234 | 3.34492 | 26978.577 | 90.06 |
| ^1A1 | 2 | 0.2358279 | 6.41720 | 51758.243 | 92.54 |
| ^1A1 | 3 | 0.2703156 | 7.35566 | 59327.426 | 90.72 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1084256 | 2.95041 | 23796.678 | 98.68 |
| ^3A1 | 2 | 0.2071108 | 5.63577 | 45455.563 | 98.47 |
| ^3A1 | 3 | 0.2699191 | 7.34487 | 59240.384 | 97.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1600670 | 4.35564 | 35130.642 | 89.55 |
| ^1B1 | 2 | 0.2656615 | 7.22902 | 58305.964 | 90.17 |
| ^1B1 | 3 | 0.4307541 | 11.72142 | 94539.601 | 90.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1479773 | 4.02667 | 32477.264 | 97.99 |
| ^3B1 | 2 | 0.2595437 | 7.06254 | 56963.262 | 97.69 |
| ^3B1 | 3 | 0.3905043 | 10.62616 | 85705.796 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1600670 | 4.35564 | 35130.642 | 89.55 |
| ^1B2 | 2 | 0.2656615 | 7.22902 | 58305.964 | 90.17 |
| ^1B2 | 3 | 0.4307541 | 11.72142 | 94539.601 | 90.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1479773 | 4.02667 | 32477.264 | 97.99 |
| ^3B2 | 2 | 0.2595437 | 7.06254 | 56963.262 | 97.69 |
| ^3B2 | 3 | 0.3905043 | 10.62616 | 85705.796 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4173115 | 11.35562 | 91589.289 | 88.87 |
| ^1A2 | 2 | 0.5755759 | 15.66222 | 126324.302 | 0.50 |
| ^1A2 | 3 | 0.6686947 | 18.19611 | 146761.516 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4178091 | 11.36916 | 91698.504 | 97.56 |
| ^3A2 | 2 | 0.5625650 | 15.30817 | 123468.744 | 0.00 |
| ^3A2 | 3 | 0.6735977 | 18.32953 | 147837.608 | 0.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8925176738
2 ^1A1 -7.7796132068
3 ^1A1 -7.7451254714
1 ^3A1 -7.9070154719
2 ^3A1 -7.8083303276
3 ^3A1 -7.7455220642
1 ^1B1 -7.8553741331
2 ^1B1 -7.7497795945
3 ^1B1 -7.5846869940
1 ^3B1 -7.8674638108
2 ^3B1 -7.7558973934
3 ^3B1 -7.6249367726
1 ^1B2 -7.8553741331
2 ^1B2 -7.7497795945
3 ^1B2 -7.5846869940
1 ^3B2 -7.8674638108
2 ^3B2 -7.7558973934
3 ^3B2 -7.6249367726
1 ^1A2 -7.5981296065
2 ^1A2 -7.4398652381
3 ^1A2 -7.3467464402
1 ^3A2 -7.5976319849
2 ^3A2 -7.4528761171
3 ^3A2 -7.3418434052
Total SCF energy: -7.9831141000
Total RSTAR energy: -8.0154411151
Total CC3 energy: -8.0154557653
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1228371 | 3.34257 | 26959.622 | 90.02 |
| ^1A1 | 2 | 0.2358122 | 6.41678 | 51754.796 | 92.52 |
| ^1A1 | 3 | 0.2702676 | 7.35436 | 59316.879 | 90.69 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1084221 | 2.95032 | 23795.911 | 98.68 |
| ^3A1 | 2 | 0.2071124 | 5.63582 | 45455.919 | 98.47 |
| ^3A1 | 3 | 0.2698722 | 7.34360 | 59230.095 | 97.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1600160 | 4.35426 | 35119.447 | 89.52 |
| ^1B1 | 2 | 0.2655960 | 7.22723 | 58291.581 | 90.14 |
| ^1B1 | 3 | 0.4307245 | 11.72061 | 94533.090 | 90.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1479465 | 4.02583 | 32470.506 | 97.99 |
| ^3B1 | 2 | 0.2595009 | 7.06138 | 56953.873 | 97.69 |
| ^3B1 | 3 | 0.3904733 | 10.62532 | 85698.981 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1600160 | 4.35426 | 35119.447 | 89.52 |
| ^1B2 | 2 | 0.2655960 | 7.22723 | 58291.581 | 90.14 |
| ^1B2 | 3 | 0.4307245 | 11.72061 | 94533.090 | 90.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1479465 | 4.02583 | 32470.506 | 97.99 |
| ^3B2 | 2 | 0.2595009 | 7.06138 | 56953.873 | 97.69 |
| ^3B2 | 3 | 0.3904733 | 10.62532 | 85698.981 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4172687 | 11.35446 | 91579.894 | 88.84 |
| ^1A2 | 2 | 0.5747358 | 15.63936 | 126139.936 | 0.50 |
| ^1A2 | 3 | 0.6678455 | 18.17300 | 146575.145 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4177859 | 11.36853 | 91693.404 | 97.55 |
| ^3A2 | 2 | 0.5616821 | 15.28415 | 123274.965 | 0.00 |
| ^3A2 | 3 | 0.6727563 | 18.30663 | 147652.932 | 0.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8926186892
2 ^1A1 -7.7796435603
3 ^1A1 -7.7451881778
1 ^3A1 -7.9070336167
2 ^3A1 -7.8083433595
3 ^3A1 -7.7455835952
1 ^1B1 -7.8554397908
2 ^1B1 -7.7498597769
3 ^1B1 -7.5847313111
1 ^3B1 -7.8675092538
2 ^3B1 -7.7559548220
3 ^3B1 -7.6249824756
1 ^1B2 -7.8554397908
2 ^1B2 -7.7498597769
3 ^1B2 -7.5847313111
1 ^3B2 -7.8675092538
2 ^3B2 -7.7559548220
3 ^3B2 -7.6249824756
1 ^1A2 -7.5981870627
2 ^1A2 -7.4407199245
3 ^1A2 -7.3476102573
1 ^3A2 -7.5976698713
2 ^3A2 -7.4537736924
3 ^3A2 -7.3426995010
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 173.238 25.694
Date and time (Linux) : Wed Oct 9 17:21:08 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 53 seconds
Total wall time used in DALTON: 25.73 seconds
Date and time (Linux) : Wed Oct 9 17:21:08 2019
Host name : nazare066.cluster
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