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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 17:21:43 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.800
*******************************************************************
*********** 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 -0.35169115 Isotope 1
1 : 0.00000000 0.00000000 2.44830885 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 -0.3516911500
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.4483088500
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 : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.934691 0.000000 1.000000 0.000000
IC 1.934691 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 261219.49 MHz ( 8.713344 cm-1)
@ Nuclear repulsion energy : 1.071428571429 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 1.39323540 3.54125093 11.81234164
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: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 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
-2.486334 -0.581332 -0.168115 -0.068219
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 17:21:43 2019
Host name : nazare063.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
-Implicit frozen core calculation
-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 -7.94317690372 5.39D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.962933
@ MULPOP Li 0.62; H -0.62;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97795403401 1.41D-01 -3.48D-02 2 0 0 0
Virial theorem: -V/T = 1.988643
@ MULPOP Li 0.26; H -0.26;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.98096956942 2.33D-02 -3.02D-03 2 0 0 0
Virial theorem: -V/T = 1.994359
@ MULPOP Li 0.10; H -0.10;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.98111264465 2.65D-03 -1.43D-04 2 0 0 0
Virial theorem: -V/T = 1.994898
@ MULPOP Li 0.06; H -0.06;
-----------------------------------------------------------------------------
@ 5 -7.98111506016 3.32D-04 -2.42D-06 2 0 0 0
Virial theorem: -V/T = 1.994869
@ MULPOP Li 0.06; H -0.06;
-----------------------------------------------------------------------------
@ 6 -7.98111512236 1.07D-04 -6.22D-08 2 0 0 0
Virial theorem: -V/T = 1.994864
@ MULPOP Li 0.06; H -0.06;
-----------------------------------------------------------------------------
@ 7 -7.98111513017 1.44D-05 -7.81D-09 2 0 0 0
Virial theorem: -V/T = 1.994861
@ MULPOP Li 0.06; H -0.06;
-----------------------------------------------------------------------------
@ 8 -7.98111513028 1.68D-06 -1.11D-10 2 0 0 0
Virial theorem: -V/T = 1.994861
@ MULPOP Li 0.06; H -0.06;
-----------------------------------------------------------------------------
@ 9 -7.98111513028 2.71D-07 -8.76D-13 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.981115130281 2.71D-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 -2.44236640 -0.30657385 0.00369936 0.09942319 0.15122318
0.29817146 0.36970679 0.66381427 0.72582553 0.94049505
2.03493679
2 B1 0.04370952 0.18094980 0.36470587 1.80030080
3 B2 0.04370952 0.18094980 0.36470587 1.80030080
4 A2 0.36970679
E(LUMO) : 0.00369936 au (symmetry 1)
- E(HOMO) : -0.30657385 au (symmetry 1)
------------------------------------------
gap : 0.31027321 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.019 0.004
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.981115130281
@ Nuclear repulsion: 1.071428571429
@ Electronic energy: -9.052543701710
@ Final gradient norm: 0.000000270762
Date and time (Linux) : Wed Oct 9 17:21:43 2019
Host name : nazare063.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 0.9971 -0.0254 0.1225 -0.0117 -0.3536 -0.2605 -0.0000
2 Li :s -0.0037 0.3368 0.0680 0.0112 -1.2026 -0.7644 -0.0000
3 Li :s -0.0035 0.0989 -0.8339 0.7413 1.5941 0.4325 0.0000
4 Li :pz -0.0162 0.3071 0.1841 -0.3309 0.8401 -0.6902 -0.0000
5 Li :pz 0.0031 -0.0032 0.4963 1.0916 -0.3385 0.2503 -0.0000
6 Li :dxx 0.0000 -0.0223 0.0088 -0.0165 -0.0794 -0.2407 -0.5000
7 Li :dyy 0.0000 -0.0223 0.0088 -0.0165 -0.0794 -0.2407 0.5000
8 Li :dzz -0.0048 0.0311 -0.0299 0.0161 -0.0711 0.3743 -0.0000
9 H :s 0.0082 0.6890 0.1158 -0.1616 0.0348 0.1693 0.0000
10 H :s 0.0121 -0.1424 0.0609 -0.4690 -0.3922 0.3167 0.0000
11 H :pz -0.0013 -0.0150 -0.0025 0.0069 0.0205 0.0048 0.0000
Orbital 8 9 10 11
1 Li :s 1.4390 -0.4829 -0.2557 -1.1213
2 Li :s 3.6684 -2.7274 -1.2855 -2.9971
3 Li :s -0.0298 -0.4896 0.1745 0.0545
4 Li :pz 2.7111 0.8082 -0.4952 -1.7153
5 Li :pz -0.0294 -0.0908 0.3092 0.1668
6 Li :dxx -0.6747 0.8544 0.4373 0.5515
7 Li :dyy -0.6747 0.8544 0.4373 0.5515
8 Li :dzz 0.6909 1.3096 -0.0063 -0.0912
9 H :s 0.2255 -0.5077 2.4072 -0.0409
10 H :s -4.4954 -0.5990 -2.0479 2.4493
11 H :pz -0.0011 0.0123 -0.0367 -1.2093
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0731 -1.2702 0.1502 -0.2302
2 Li :px 0.9507 0.8602 -0.0511 0.0720
3 Li :dxz -0.0520 0.1160 0.9949 -0.3185
4 H :px 0.0083 -0.0102 -0.0084 1.0680
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0731 -1.2702 0.1502 -0.2302
2 Li :py 0.9507 0.8602 -0.0511 0.0720
3 Li :dyz -0.0520 0.1160 0.9949 -0.3185
4 H :py 0.0083 -0.0102 -0.0084 1.0680
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 17:21:43 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4424
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster MP2 energy : -8.0040622922206932
Iter. 1: Coupled cluster CC2 energy : -8.0040606083858581
Iter. 2: Coupled cluster CC2 energy : -8.0041661617566628
Iter. 3: Coupled cluster CC2 energy : -8.0041780739505697
Iter. 4: Coupled cluster CC2 energy : -8.0041757839472503
Iter. 5: Coupled cluster CC2 energy : -8.0041759447693490
Iter. 6: Coupled cluster CC2 energy : -8.0041759500888769
CC2 energy converged to within 0.10D-07 is -8.004175950089
Final 2-norm of the CC vector function: 7.08147926D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9811151303
Total MP2 energy: -8.0040622922
Total CC2 energy: -8.0041759501
+--------------------------------------------+
! 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: 75
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1432929495 3.8991995031
2 0.2513320059 6.8390917778
3 0.2857927539 7.7768164299
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.860883000600272
@@ 1 2 -7.752843944151829
@@ 1 3 -7.718383196221997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1290 %
Double Excitation Contribution : 3.8710 %
||T1||/||T2|| : 4.9833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.938499 |
| 1 1 | 3 1 | 3 | | 0.249265 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.095263 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.121620 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.079000 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.063893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196091
Printed all double excitations greater than 0.039350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2750 %
Double Excitation Contribution : 2.7250 %
||T1||/||T2|| : 5.9747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.969066 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.051510 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118246 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.036026 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.051671 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.056794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197256
Printed all double excitations greater than 0.033015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8326 %
Double Excitation Contribution : 4.1674 %
||T1||/||T2|| : 4.7954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.263584 |
| 1 1 | 3 1 | 3 | | 0.931599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.104918 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.116750 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082927 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.069908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195788
Printed all double excitations greater than 0.040828
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1234923493 3.3603977650
2 0.2185533279 5.9471385760
3 0.2861301709 7.7859980149
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.880683600743954
@@ 1 2 -7.785622622184600
@@ 1 3 -7.718045779172412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5008 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4992 %
||T1||/||T2|| : 14.1180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.896874 |
| 1 1 | 2 1 | 2 | | -0.335804 |
| 1 1 | 3 1 | 3 | | 0.203622 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040913 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037248 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.033075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.014131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4000 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6000 %
||T1||/||T2|| : 12.8707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.309185 |
| 1 1 | 2 1 | 2 | | 0.903049 |
| 1 1 | 3 1 | 3 | | 0.231139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056372 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.018741 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.023779 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.032621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0302 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9698 %
||T1||/||T2|| : 10.1054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.272229 |
| 1 1 | 3 1 | 3 | | 0.944088 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036666 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040059 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.055429 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.042035 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.034568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019695
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1804861458 4.9112778576
2 0.2857670518 7.7761170407
3 0.4517840644 12.2936697571
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.823689804299785
@@ 2 2 -7.718408898303536
@@ 2 3 -7.552391885658824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4333 %
Double Excitation Contribution : 4.5667 %
||T1||/||T2|| : 4.5714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.911684 |
| 2 1 | 2 1 | 2 | | -0.346893 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098920 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.123427 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.086443 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.067554 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.047908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195380
Printed all double excitations greater than 0.042740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9721 %
Double Excitation Contribution : 4.0279 %
||T1||/||T2|| : 4.8813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.349182 |
| 2 1 | 2 1 | 2 | | 0.914055 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.067853 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.085801 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.094924 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.095334 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.070012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.195931
Printed all double excitations greater than 0.040139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8144 %
Double Excitation Contribution : 3.1856 %
||T1||/||T2|| : 5.5128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.981888 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.049554 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.044316 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.061180 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.084736 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.078340 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.196789
Printed all double excitations greater than 0.035697
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1621066297 4.4111457846
2 0.2745631199 7.4712425452
3 0.4052887347 11.0284674760
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.842069320355995
@@ 2 2 -7.729612830199835
@@ 2 3 -7.598887215385762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4234 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5766 %
||T1||/||T2|| : 13.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.863309 |
| 2 1 | 2 1 | 2 | | -0.460039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030753 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045551 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030030 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.030243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1684 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8316 %
||T1||/||T2|| : 10.9203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.483958 |
| 2 1 | 2 1 | 2 | | 0.850097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027407 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039337 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.023457 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020226 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032626 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.043783 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.029846 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.028229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3800 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6200 %
||T1||/||T2|| : 12.6601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.247933 |
| 2 1 | 3 1 | 3 | | -0.961444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021377 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019212 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.035162 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.040138 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031071 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.015749
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1804861458 4.9112778576
2 0.2857670518 7.7761170407
3 0.4517840644 12.2936697571
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.823689804299787
@@ 3 2 -7.718408898303537
@@ 3 3 -7.552391885658823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4333 %
Double Excitation Contribution : 4.5667 %
||T1||/||T2|| : 4.5714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.911684 |
| 3 1 | 2 1 | 2 | | -0.346893 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098920 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.123427 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.086443 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.067554 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.047908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195380
Printed all double excitations greater than 0.042740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9721 %
Double Excitation Contribution : 4.0279 %
||T1||/||T2|| : 4.8813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.349182 |
| 3 1 | 2 1 | 2 | | 0.914055 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.067853 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.085801 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.094924 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.095334 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.070012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.195931
Printed all double excitations greater than 0.040139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8144 %
Double Excitation Contribution : 3.1856 %
||T1||/||T2|| : 5.5128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.981888 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.049554 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.044316 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.061180 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.084736 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.078340 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.196789
Printed all double excitations greater than 0.035697
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1621066297 4.4111457846
2 0.2745631199 7.4712425452
3 0.4052887347 11.0284674760
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.842069320355995
@@ 3 2 -7.729612830199837
@@ 3 3 -7.598887215385763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4234 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5766 %
||T1||/||T2|| : 13.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.863309 |
| 3 1 | 2 1 | 2 | | -0.460039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030753 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045551 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030030 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.030243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1684 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8316 %
||T1||/||T2|| : 10.9203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.483958 |
| 3 1 | 2 1 | 2 | | 0.850097 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027407 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039337 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.023457 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020226 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032626 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.043783 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.029846 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.028229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3800 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6200 %
||T1||/||T2|| : 12.6601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.247933 |
| 3 1 | 3 1 | 3 | | -0.961444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021377 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019212 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.035162 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.040138 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031071 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.015749
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4387492334 11.9389739622
2 0.7012696937 19.0825190698
3 0.8378070151 22.7978885820
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.565426716678412
@@ 4 2 -7.302906256397447
@@ 4 3 -7.166368934978794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2500 %
Double Excitation Contribution : 4.7500 %
||T1||/||T2|| : 4.4780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.975961 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.053116 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.044398 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.044398 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.053006 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.090008 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.103176 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.101760 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.069760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.975961
Printed all double excitations greater than 0.043589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2427 %
Double Excitation Contribution : 99.7573 %
||T1||/||T2|| : 0.0493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.049264 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.009853
Printed all double excitations greater than 0.199757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7979 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 1 1 | 2 1 | 2 | -0.707102 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707112 |
+=============================================================================+
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: 51
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4374731672 11.9042504333
2 0.7005667340 19.0633905635
3 0.8378070131 22.7978885272
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.566702782924406
@@ 4 2 -7.303609216092676
@@ 4 3 -7.166368936993034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3649 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6351 %
||T1||/||T2|| : 12.5085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.996820 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.035887 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.046627 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.038326 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.034815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.996820
Printed all double excitations greater than 0.015938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0634 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 1 1 | 1 1 | (-) 1 | 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 : 22.7979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0002
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 2 1 1 | 1 2 | (-) 5 | 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
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -8.0041759500888769
Iter. 1: Coupled cluster CCSD energy : -8.0099178697364231
Iter. 2: Coupled cluster CCSD energy : -8.0122886772792459
Iter. 3: Coupled cluster CCSD energy : -8.0124174935903110
Iter. 4: Coupled cluster CCSD energy : -8.0124880621005801
Iter. 5: Coupled cluster CCSD energy : -8.0124797950655307
Iter. 6: Coupled cluster CCSD energy : -8.0124787581443382
Iter. 7: Coupled cluster CCSD energy : -8.0124810836829461
Iter. 8: Coupled cluster CCSD energy : -8.0124816432517001
Iter. 9: Coupled cluster CCSD energy : -8.0124815938286513
Iter. 10: Coupled cluster CCSD energy : -8.0124815758121688
Iter. 11: Coupled cluster CCSD energy : -8.0124815796530715
CCSD energy converged to within 0.10D-07 is -8.012481579653
Final 2-norm of the CC vector function: 3.67871660D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9811151303
Total RSTAR energy: -8.0041759501
Total CCSD energy: -8.0124815797
+--------------------------------------------+
! 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: 75
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 0.1339702773 3.6455166884
2 0.2420517821 6.5865640403
3 0.2788846824 7.5888382428
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.878511302350740
@@ 1 2 -7.770429797595795
@@ 1 3 -7.733596897264435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9288 %
Double Excitation Contribution : 9.0712 %
||T1||/||T2|| : 3.1661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.908950 |
| 1 1 | 3 1 | 3 | | 0.248222 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118477 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.178810 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137189 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.125158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.190713
Printed all double excitations greater than 0.060237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9111 %
Double Excitation Contribution : 7.0889 %
||T1||/||T2|| : 3.6203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.941898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.091801 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.169900 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104260 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.192781
Printed all double excitations greater than 0.053250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5496 %
Double Excitation Contribution : 8.4504 %
||T1||/||T2|| : 3.2915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.271637 |
| 1 1 | 3 1 | 3 | | 0.904620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.120645 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.161588 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.134341 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.129757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.191363
Printed all double excitations greater than 0.058139
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
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 0.1205092808 3.2792243412
2 0.2155163131 5.8644972001
3 0.2785351775 7.5793277297
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.891972298833570
@@ 1 2 -7.796965266524214
@@ 1 3 -7.733946402198994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7472 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2528 %
||T1||/||T2|| : 8.8782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.904321 |
| 1 1 | 2 1 | 2 | | -0.304834 |
| 1 1 | 3 1 | 3 | | 0.216512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060256 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056916 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.060319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198743
Printed all double excitations greater than 0.022386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5503 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4497 %
||T1||/||T2|| : 8.2450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.253286 |
| 1 1 | 2 1 | 2 | | 0.916929 |
| 1 1 | 3 1 | 3 | | 0.228286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.079269 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025555 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044644 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.055015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7448 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2552 %
||T1||/||T2|| : 6.5835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.281394 |
| 1 1 | 3 1 | 3 | | 0.933351 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039036 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.059772 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.081717 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.068245 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.066250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197732
Printed all double excitations greater than 0.030034
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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 0.1711968199 4.6585024409
2 0.2770863947 7.5399043464
3 0.4418443737 12.0231970139
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.841284759788807
@@ 2 2 -7.735395184920737
@@ 2 3 -7.570637205949270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4115 %
Double Excitation Contribution : 9.5885 %
||T1||/||T2|| : 3.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879486 |
| 2 1 | 2 1 | 2 | | -0.356548 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121566 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.165248 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130242 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127672 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066016 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.071393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.190170
Printed all double excitations greater than 0.061931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0699 %
Double Excitation Contribution : 8.9301 %
||T1||/||T2|| : 3.1934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.367269 |
| 2 1 | 2 1 | 2 | | 0.879362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076413 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.122130 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.146844 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.145819 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190861
Printed all double excitations greater than 0.059767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4682 %
Double Excitation Contribution : 8.5318 %
||T1||/||T2|| : 3.2743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.952913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.108424 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.160839 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.144569 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.144680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.191278
Printed all double excitations greater than 0.058418
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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 0.1564697287 4.2577579053
2 0.2679288391 7.2907145825
3 0.3988552174 10.8534025655
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.856011850938325
@@ 2 2 -7.744552740523063
@@ 2 3 -7.613626362227166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2465 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7535 %
||T1||/||T2|| : 7.4853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.861751 |
| 2 1 | 2 1 | 2 | | -0.455165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050426 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.071593 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.054497 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.057396 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030157 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028212 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9417 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0583 %
||T1||/||T2|| : 6.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.474155 |
| 2 1 | 2 1 | 2 | | 0.851204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031867 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047119 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033832 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036899 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.052201 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.071530 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.055391 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.055046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1363 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8637 %
||T1||/||T2|| : 7.2565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.218619 |
| 2 1 | 3 1 | 3 | | -0.962879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030874 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029508 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027766 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.061319 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071768 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.055462 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027304
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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 0.1711968199 4.6585024409
2 0.2770863947 7.5399043464
3 0.4418443737 12.0231970139
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.841284759788808
@@ 3 2 -7.735395184920739
@@ 3 3 -7.570637205949270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4115 %
Double Excitation Contribution : 9.5885 %
||T1||/||T2|| : 3.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879486 |
| 3 1 | 2 1 | 2 | | -0.356548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121566 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.165248 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130242 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127672 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066016 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.071393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.190170
Printed all double excitations greater than 0.061931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0699 %
Double Excitation Contribution : 8.9301 %
||T1||/||T2|| : 3.1934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.367269 |
| 3 1 | 2 1 | 2 | | 0.879362 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076413 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.122130 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.146844 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.145819 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190861
Printed all double excitations greater than 0.059767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4682 %
Double Excitation Contribution : 8.5318 %
||T1||/||T2|| : 3.2743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.952913 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.108424 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.160839 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.144569 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.144680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.191278
Printed all double excitations greater than 0.058418
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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 0.1564697287 4.2577579053
2 0.2679288391 7.2907145825
3 0.3988552174 10.8534025655
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.856011850938325
@@ 3 2 -7.744552740523062
@@ 3 3 -7.613626362227166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2465 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7535 %
||T1||/||T2|| : 7.4853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.861751 |
| 3 1 | 2 1 | 2 | | -0.455165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050426 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.071593 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.054497 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.057396 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030157 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028212 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9417 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0583 %
||T1||/||T2|| : 6.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.474155 |
| 3 1 | 2 1 | 2 | | 0.851204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031867 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047119 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033832 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036899 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.052201 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.071530 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.055391 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.055046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1363 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8637 %
||T1||/||T2|| : 7.2565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.218619 |
| 3 1 | 3 1 | 3 | | -0.962879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030874 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029508 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027766 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.061319 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071768 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.055462 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027304
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
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 0.4267234960 11.6117370024
2 0.5921573666 16.1134216150
3 0.6876854064 18.7128718101
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.585758083604995
@@ 4 2 -7.420324213066101
@@ 4 3 -7.324796173218936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2962 %
Double Excitation Contribution : 10.7038 %
||T1||/||T2|| : 2.8883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944966 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066663 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.119469 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.159733 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.137449 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.130782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.188993
Printed all double excitations greater than 0.065433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8472 %
Double Excitation Contribution : 99.1528 %
||T1||/||T2|| : 0.0924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.092041 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.578516 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.433213 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.259058 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.433213 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.212390 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.259058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.018408
Printed all double excitations greater than 0.199151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7129 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 1 1 | 2 1 | 2 | -0.629977 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.306177 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.629978 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.306176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
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: 51
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 0.4274618237 11.6318279211
2 0.5766352322 15.6910428528
3 0.6926326938 18.8474943461
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.585019755903719
@@ 4 2 -7.435846347437492
@@ 4 3 -7.319848885900591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8408 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1592 %
||T1||/||T2|| : 6.7316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989145 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.063477 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.084191 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.071372 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.068588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.029388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6910 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 1 1 | 1 1 | (-) 1 | -0.571567 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.438483 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.275962 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.438478 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.249378 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.275973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
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 : 18.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1738 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8262 %
||T1||/||T2|| : 0.0417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.041694 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628315 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.302990 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628295 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.303017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.041694
Printed all double excitations greater than 0.199826
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -8.0124815796530715
Iter. 1: Coupled cluster CC3 energy : -8.0124815844640356
CC3 energy converged to within 0.10D-07 is -8.012481584464
Final 2-norm of the CC vector function: 1.11564817D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9811151303
Total RSTAR energy: -8.0124815797
Total CC3 energy: -8.0124815845
+--------------------------------------------+
! 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: 75
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= 0.278885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1339702890 3.6455170060
2 0.2420517852 6.5865641263
3 0.2788846878 7.5888383895
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.878511295488621
@@ 1 2 -7.770429799245861
@@ 1 3 -7.733596896683725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9288 %
Double Excitation Contribution : 9.0712 %
||T1||/||T2|| : 3.1661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.908950 |
| 1 1 | 3 1 | 3 | | 0.248222 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118477 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.178810 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137189 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.125158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.190713
Printed all double excitations greater than 0.060237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9111 %
Double Excitation Contribution : 7.0889 %
||T1||/||T2|| : 3.6203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.941898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.091801 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.169900 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104260 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.192781
Printed all double excitations greater than 0.053250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5496 %
Double Excitation Contribution : 8.4504 %
||T1||/||T2|| : 3.2915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.271637 |
| 1 1 | 3 1 | 3 | | 0.904620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.120645 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.161588 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.134341 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.129757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.191363
Printed all double excitations greater than 0.058139
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= 0.278885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133970 3.645517
2 0.242052 6.586564
3 0.278885 7.588838
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 -7.733596896683725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9288 %
Double Excitation Contribution : 9.0712 %
||T1||/||T2|| : 3.1661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.908950 |
| 1 1 | 3 1 | 3 | | 0.248222 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118477 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.178810 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137189 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.125158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.190713
Printed all double excitations greater than 0.060237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9111 %
Double Excitation Contribution : 7.0889 %
||T1||/||T2|| : 3.6203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.941898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.091801 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.169900 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104260 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.192781
Printed all double excitations greater than 0.053250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5496 %
Double Excitation Contribution : 8.4504 %
||T1||/||T2|| : 3.2915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.271637 |
| 1 1 | 3 1 | 3 | | 0.904620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.120645 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.161588 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.134341 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.129757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.191363
Printed all double excitations greater than 0.058139
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= 0.242052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133970 3.645517
2 0.242052 6.586564
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 -7.770429799245860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9288 %
Double Excitation Contribution : 9.0712 %
||T1||/||T2|| : 3.1661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.908950 |
| 1 1 | 3 1 | 3 | | 0.248222 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118477 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.178810 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137189 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.125158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.190713
Printed all double excitations greater than 0.060237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9111 %
Double Excitation Contribution : 7.0889 %
||T1||/||T2|| : 3.6203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.941898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.091801 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.169900 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104260 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.192781
Printed all double excitations greater than 0.053250
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133970 3.645517
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.878511295488620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9288 %
Double Excitation Contribution : 9.0712 %
||T1||/||T2|| : 3.1661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.908950 |
| 1 1 | 3 1 | 3 | | 0.248222 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118477 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.178810 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137189 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.125158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.190713
Printed all double excitations greater than 0.060237
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
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= 0.278535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1205092819 3.2792243708
2 0.2155163228 5.8644974619
3 0.2785351846 7.5793279232
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.891972302557994
@@ 1 2 -7.796965261712471
@@ 1 3 -7.733946399900294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7472 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2528 %
||T1||/||T2|| : 8.8782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.904321 |
| 1 1 | 2 1 | 2 | | -0.304834 |
| 1 1 | 3 1 | 3 | | 0.216512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060256 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056916 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.060319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198743
Printed all double excitations greater than 0.022386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5503 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4497 %
||T1||/||T2|| : 8.2450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.253287 |
| 1 1 | 2 1 | 2 | | 0.916929 |
| 1 1 | 3 1 | 3 | | 0.228286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.079269 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025555 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044644 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.055015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7448 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2552 %
||T1||/||T2|| : 6.5835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.281394 |
| 1 1 | 3 1 | 3 | | 0.933351 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039036 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.059772 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.081717 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.068245 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.066250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197732
Printed all double excitations greater than 0.030034
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= 0.278535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120509 3.279224
2 0.215516 5.864497
3 0.278535 7.579328
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 -7.733946399900294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7472 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2528 %
||T1||/||T2|| : 8.8782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.904321 |
| 1 1 | 2 1 | 2 | | -0.304834 |
| 1 1 | 3 1 | 3 | | 0.216512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060256 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056916 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.060319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198743
Printed all double excitations greater than 0.022386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5503 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4497 %
||T1||/||T2|| : 8.2450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.253287 |
| 1 1 | 2 1 | 2 | | 0.916929 |
| 1 1 | 3 1 | 3 | | 0.228286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.079269 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025555 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044644 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.055015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7448 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2552 %
||T1||/||T2|| : 6.5835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.281394 |
| 1 1 | 3 1 | 3 | | 0.933351 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039036 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.059772 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.081717 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.068245 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.066250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197732
Printed all double excitations greater than 0.030034
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= 0.215516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120509 3.279224
2 0.215516 5.864497
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 -7.796965261712471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7472 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2528 %
||T1||/||T2|| : 8.8782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.904321 |
| 1 1 | 2 1 | 2 | | -0.304834 |
| 1 1 | 3 1 | 3 | | 0.216512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060256 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056916 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.060319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198743
Printed all double excitations greater than 0.022386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5503 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4497 %
||T1||/||T2|| : 8.2450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.253287 |
| 1 1 | 2 1 | 2 | | 0.916929 |
| 1 1 | 3 1 | 3 | | 0.228286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.079269 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025555 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044644 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.055015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024081
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120509 3.279224
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.891972302557994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7472 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2528 %
||T1||/||T2|| : 8.8782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.904321 |
| 1 1 | 2 1 | 2 | | -0.304834 |
| 1 1 | 3 1 | 3 | | 0.216512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060256 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056916 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.060319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198743
Printed all double excitations greater than 0.022386
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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= 0.441844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1711968250 4.6585025804
2 0.2770863999 7.5399044881
3 0.4418443786 12.0231971476
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.841284759469993
@@ 2 2 -7.735395184523577
@@ 2 3 -7.570637205844072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4115 %
Double Excitation Contribution : 9.5885 %
||T1||/||T2|| : 3.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879486 |
| 2 1 | 2 1 | 2 | | -0.356548 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121566 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.165248 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130242 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127672 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066016 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.071393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.190170
Printed all double excitations greater than 0.061931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0699 %
Double Excitation Contribution : 8.9301 %
||T1||/||T2|| : 3.1934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.367269 |
| 2 1 | 2 1 | 2 | | 0.879362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076413 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.122130 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.146844 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.145819 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190861
Printed all double excitations greater than 0.059767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4682 %
Double Excitation Contribution : 8.5318 %
||T1||/||T2|| : 3.2743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.952913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.108424 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.160839 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.144569 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.144680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.191278
Printed all double excitations greater than 0.058418
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= 0.441844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171197 4.658503
2 0.277086 7.539904
3 0.441844 12.023197
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 -7.570637205844072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4115 %
Double Excitation Contribution : 9.5885 %
||T1||/||T2|| : 3.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879486 |
| 2 1 | 2 1 | 2 | | -0.356548 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121566 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.165248 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130242 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127672 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066016 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.071393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.190170
Printed all double excitations greater than 0.061931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0699 %
Double Excitation Contribution : 8.9301 %
||T1||/||T2|| : 3.1934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.367269 |
| 2 1 | 2 1 | 2 | | 0.879362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076413 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.122130 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.146844 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.145819 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190861
Printed all double excitations greater than 0.059767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4682 %
Double Excitation Contribution : 8.5318 %
||T1||/||T2|| : 3.2743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.952913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.108424 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.160839 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.144569 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.144680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.191278
Printed all double excitations greater than 0.058418
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= 0.277086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171197 4.658503
2 0.277086 7.539904
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.735395184523577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4115 %
Double Excitation Contribution : 9.5885 %
||T1||/||T2|| : 3.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879486 |
| 2 1 | 2 1 | 2 | | -0.356548 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121566 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.165248 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130242 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127672 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066016 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.071393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.190170
Printed all double excitations greater than 0.061931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0699 %
Double Excitation Contribution : 8.9301 %
||T1||/||T2|| : 3.1934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.367269 |
| 2 1 | 2 1 | 2 | | 0.879362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076413 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.122130 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.146844 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.145819 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190861
Printed all double excitations greater than 0.059767
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171197 4.658503
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.841284759469993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4115 %
Double Excitation Contribution : 9.5885 %
||T1||/||T2|| : 3.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879486 |
| 2 1 | 2 1 | 2 | | -0.356548 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121566 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.165248 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130242 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127672 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066016 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.071393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.190170
Printed all double excitations greater than 0.061931
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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= 0.398855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1564697351 4.2577580799
2 0.2679288459 7.2907147656
3 0.3988552249 10.8534027698
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.856011849331755
@@ 2 2 -7.744552738605689
@@ 2 3 -7.613626359532913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2465 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7535 %
||T1||/||T2|| : 7.4853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.861751 |
| 2 1 | 2 1 | 2 | | -0.455165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050426 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.071593 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.054497 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.057396 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030157 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028212 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9417 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0583 %
||T1||/||T2|| : 6.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.474155 |
| 2 1 | 2 1 | 2 | | 0.851204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031867 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047119 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033832 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036899 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.052201 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.071530 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.055391 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.055046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1363 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8637 %
||T1||/||T2|| : 7.2565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.218619 |
| 2 1 | 3 1 | 3 | | -0.962879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030874 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029508 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027766 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.061319 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071768 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.055462 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027304
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= 0.398855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156470 4.257758
2 0.267929 7.290715
3 0.398855 10.853403
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 -7.613626359532913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2465 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7535 %
||T1||/||T2|| : 7.4853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.861751 |
| 2 1 | 2 1 | 2 | | -0.455165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050426 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.071593 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.054497 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.057396 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030157 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028212 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9417 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0583 %
||T1||/||T2|| : 6.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.474155 |
| 2 1 | 2 1 | 2 | | 0.851204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031867 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047119 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033832 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036899 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.052201 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.071530 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.055391 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.055046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1363 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8637 %
||T1||/||T2|| : 7.2565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.218619 |
| 2 1 | 3 1 | 3 | | -0.962879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030874 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029508 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027766 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.061319 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071768 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.055462 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027304
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= 0.267929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156470 4.257758
2 0.267929 7.290715
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 -7.744552738605689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2465 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7535 %
||T1||/||T2|| : 7.4853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.861751 |
| 2 1 | 2 1 | 2 | | -0.455165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050426 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.071593 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.054497 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.057396 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030157 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028212 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9417 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0583 %
||T1||/||T2|| : 6.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.474155 |
| 2 1 | 2 1 | 2 | | 0.851204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031867 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047119 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033832 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036899 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.052201 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.071530 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.055391 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.055046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028693
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156470 4.257758
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.856011849331755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2465 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7535 %
||T1||/||T2|| : 7.4853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.861751 |
| 2 1 | 2 1 | 2 | | -0.455165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050426 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.071593 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.054497 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.057396 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030157 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028212 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026484
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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= 0.441844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1711968250 4.6585025804
2 0.2770863999 7.5399044881
3 0.4418443786 12.0231971476
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.841284759469993
@@ 3 2 -7.735395184523579
@@ 3 3 -7.570637205844072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4115 %
Double Excitation Contribution : 9.5885 %
||T1||/||T2|| : 3.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879486 |
| 3 1 | 2 1 | 2 | | -0.356548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121566 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.165248 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130242 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127672 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066016 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.071393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.190170
Printed all double excitations greater than 0.061931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0699 %
Double Excitation Contribution : 8.9301 %
||T1||/||T2|| : 3.1934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.367269 |
| 3 1 | 2 1 | 2 | | 0.879362 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076413 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.122130 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.146844 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.145819 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190861
Printed all double excitations greater than 0.059767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4682 %
Double Excitation Contribution : 8.5318 %
||T1||/||T2|| : 3.2743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.952913 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.108424 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.160839 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.144569 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.144680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.191278
Printed all double excitations greater than 0.058418
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= 0.441844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171197 4.658503
2 0.277086 7.539904
3 0.441844 12.023197
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 -7.570637205844072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4115 %
Double Excitation Contribution : 9.5885 %
||T1||/||T2|| : 3.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879486 |
| 3 1 | 2 1 | 2 | | -0.356548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121566 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.165248 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130242 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127672 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066016 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.071393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.190170
Printed all double excitations greater than 0.061931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0699 %
Double Excitation Contribution : 8.9301 %
||T1||/||T2|| : 3.1934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.367269 |
| 3 1 | 2 1 | 2 | | 0.879362 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076413 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.122130 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.146844 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.145819 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190861
Printed all double excitations greater than 0.059767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4682 %
Double Excitation Contribution : 8.5318 %
||T1||/||T2|| : 3.2743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.952913 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.108424 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.160839 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.144569 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.144680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.191278
Printed all double excitations greater than 0.058418
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= 0.277086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171197 4.658503
2 0.277086 7.539904
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.735395184523579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4115 %
Double Excitation Contribution : 9.5885 %
||T1||/||T2|| : 3.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879486 |
| 3 1 | 2 1 | 2 | | -0.356548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121566 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.165248 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130242 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127672 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066016 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.071393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.190170
Printed all double excitations greater than 0.061931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0699 %
Double Excitation Contribution : 8.9301 %
||T1||/||T2|| : 3.1934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.367269 |
| 3 1 | 2 1 | 2 | | 0.879362 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076413 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.122130 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.146844 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.145819 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190861
Printed all double excitations greater than 0.059767
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171197 4.658503
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.841284759469993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4115 %
Double Excitation Contribution : 9.5885 %
||T1||/||T2|| : 3.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879486 |
| 3 1 | 2 1 | 2 | | -0.356548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121566 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.165248 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.130242 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127672 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066016 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.071393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.190170
Printed all double excitations greater than 0.061931
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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= 0.398855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1564697351 4.2577580799
2 0.2679288459 7.2907147656
3 0.3988552249 10.8534027698
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.856011849331755
@@ 3 2 -7.744552738605690
@@ 3 3 -7.613626359532913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2465 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7535 %
||T1||/||T2|| : 7.4853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.861751 |
| 3 1 | 2 1 | 2 | | -0.455165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050426 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.071593 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.054497 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.057396 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030157 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028212 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9417 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0583 %
||T1||/||T2|| : 6.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.474155 |
| 3 1 | 2 1 | 2 | | 0.851204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031867 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047119 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033832 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036899 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.052201 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.071530 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.055391 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.055046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1363 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8637 %
||T1||/||T2|| : 7.2565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.218619 |
| 3 1 | 3 1 | 3 | | -0.962879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030874 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029508 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027766 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.061319 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071768 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.055462 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027304
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= 0.398855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156470 4.257758
2 0.267929 7.290715
3 0.398855 10.853403
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 -7.613626359532913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2465 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7535 %
||T1||/||T2|| : 7.4853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.861751 |
| 3 1 | 2 1 | 2 | | -0.455165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050426 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.071593 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.054497 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.057396 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030157 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028212 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9417 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0583 %
||T1||/||T2|| : 6.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.474155 |
| 3 1 | 2 1 | 2 | | 0.851204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031867 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047119 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033832 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036899 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.052201 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.071530 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.055391 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.055046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1363 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8637 %
||T1||/||T2|| : 7.2565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.218619 |
| 3 1 | 3 1 | 3 | | -0.962879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030874 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029508 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027766 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.061319 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071768 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.055462 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027304
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= 0.267929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156470 4.257758
2 0.267929 7.290715
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 -7.744552738605690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2465 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7535 %
||T1||/||T2|| : 7.4853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.861751 |
| 3 1 | 2 1 | 2 | | -0.455165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050426 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.071593 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.054497 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.057396 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030157 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028212 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9417 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0583 %
||T1||/||T2|| : 6.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.474155 |
| 3 1 | 2 1 | 2 | | 0.851204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031867 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047119 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033832 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036899 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.052201 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.071530 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.055391 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.055046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028693
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156470 4.257758
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.856011849331755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2465 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7535 %
||T1||/||T2|| : 7.4853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.861751 |
| 3 1 | 2 1 | 2 | | -0.455165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050426 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.071593 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.054497 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.057396 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030157 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028212 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026484
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
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= 0.687685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4267235011 11.6117371393
2 0.5921573715 16.1134217490
3 0.6876854112 18.7128719410
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.585758083382509
@@ 4 2 -7.420324212951499
@@ 4 3 -7.324796173218950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2962 %
Double Excitation Contribution : 10.7038 %
||T1||/||T2|| : 2.8883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944966 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066663 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.119469 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.159733 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.137449 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.130782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.944966
Printed all double excitations greater than 0.065433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8472 %
Double Excitation Contribution : 99.1528 %
||T1||/||T2|| : 0.0924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.092041 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.578516 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.433213 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.259058 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.433213 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.212390 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.259058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.018408
Printed all double excitations greater than 0.199151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7129 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 1 1 | 2 1 | 2 | -0.629977 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.306177 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.629978 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.306176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
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= 0.687685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426724 11.611737
2 0.592157 16.113422
3 0.687685 18.712872
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 -7.324796173218950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2962 %
Double Excitation Contribution : 10.7038 %
||T1||/||T2|| : 2.8883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944966 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066663 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.119469 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.159733 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.137449 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.130782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.944966
Printed all double excitations greater than 0.065433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8472 %
Double Excitation Contribution : 99.1528 %
||T1||/||T2|| : 0.0924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.092041 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.578516 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.433213 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.259058 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.433213 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.212390 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.259058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.018408
Printed all double excitations greater than 0.199151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7129 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 1 1 | 2 1 | 2 | -0.629977 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.306177 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.629978 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.306176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
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= 0.592157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426724 11.611737
2 0.592157 16.113422
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.420324212951498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2962 %
Double Excitation Contribution : 10.7038 %
||T1||/||T2|| : 2.8883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944966 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066663 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.119469 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.159733 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.137449 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.130782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.944966
Printed all double excitations greater than 0.065433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8472 %
Double Excitation Contribution : 99.1528 %
||T1||/||T2|| : 0.0924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.092041 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.578516 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.433213 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.259058 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.433213 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.212390 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.259058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.092041
Printed all double excitations greater than 0.199151
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.426724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426724 11.611737
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.585758083382509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2962 %
Double Excitation Contribution : 10.7038 %
||T1||/||T2|| : 2.8883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944966 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066663 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.119469 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.159733 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.137449 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.130782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.944966
Printed all double excitations greater than 0.065433
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
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= 0.692633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4274618308 11.6318281137
2 0.5766352370 15.6910429837
3 0.6926326986 18.8474944771
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.585019753637502
@@ 4 2 -7.435846347437508
@@ 4 3 -7.319848885896850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8408 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1592 %
||T1||/||T2|| : 6.7316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989145 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.063477 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.084191 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.071372 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.068588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.029388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6910 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 1 1 | 1 1 | (-) 1 | -0.571567 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.438483 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.275962 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.438478 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.249378 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.275973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
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 : 18.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1738 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8262 %
||T1||/||T2|| : 0.0417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.041694 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628315 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.302990 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628295 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.303017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.041694
Printed all double excitations greater than 0.199826
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= 0.692633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427462 11.631828
2 0.576635 15.691043
3 0.692633 18.847494
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 -7.319848885896850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8408 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1592 %
||T1||/||T2|| : 6.7316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989145 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.063477 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.084191 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.071372 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.068588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.989145
Printed all double excitations greater than 0.029388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6910 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 1 1 | 1 1 | (-) 1 | -0.571567 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.438483 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.275962 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.438478 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.249378 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.275973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
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 : 18.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1738 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8262 %
||T1||/||T2|| : 0.0417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.041694 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628315 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.302990 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628295 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.303017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.008339
Printed all double excitations greater than 0.199826
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= 0.576635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427462 11.631828
2 0.576635 15.691043
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.435846347437508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8408 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1592 %
||T1||/||T2|| : 6.7316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989145 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.063477 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.084191 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.071372 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.068588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.989145
Printed all double excitations greater than 0.029388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6910 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 1 1 | 1 1 | (-) 1 | -0.571567 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.438483 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.275962 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.438478 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.249378 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.275973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
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= 0.427462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427462 11.631828
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.585019753637502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8408 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1592 %
||T1||/||T2|| : 6.7316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989145 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.063477 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.084191 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.071372 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.068588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.989145
Printed all double excitations greater than 0.029388
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9811151303
Total MP2 energy: -8.0040622922
Total CC2 energy: -8.0041759501
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1432929 | 3.89920 | 31449.167 | 96.13 |
| ^1A1 | 2 | 0.2513320 | 6.83909 | 55160.999 | 97.27 |
| ^1A1 | 3 | 0.2857928 | 7.77682 | 62724.259 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1234923 | 3.36040 | 27103.438 | 99.50 |
| ^3A1 | 2 | 0.2185533 | 5.94714 | 47966.911 | 99.40 |
| ^3A1 | 3 | 0.2861302 | 7.78600 | 62798.313 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1804861 | 4.91128 | 39612.130 | 95.43 |
| ^1B1 | 2 | 0.2857671 | 7.77612 | 62718.618 | 95.97 |
| ^1B1 | 3 | 0.4517841 | 12.29367 | 99155.140 | 96.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1621066 | 4.41115 | 35578.292 | 99.42 |
| ^3B1 | 2 | 0.2745631 | 7.47124 | 60259.639 | 99.17 |
| ^3B1 | 3 | 0.4052887 | 11.02847 | 88950.595 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1804861 | 4.91128 | 39612.130 | 95.43 |
| ^1B2 | 2 | 0.2857671 | 7.77612 | 62718.618 | 95.97 |
| ^1B2 | 3 | 0.4517841 | 12.29367 | 99155.140 | 96.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1621066 | 4.41115 | 35578.292 | 99.42 |
| ^3B2 | 2 | 0.2745631 | 7.47124 | 60259.639 | 99.17 |
| ^3B2 | 3 | 0.4052887 | 11.02847 | 88950.595 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4387492 | 11.93897 | 96294.325 | 95.25 |
| ^1A2 | 2 | 0.7012697 | 19.08252 | 153910.906 | 0.24 |
| ^1A2 | 3 | 0.8378070 | 22.79789 | 183877.384 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4374732 | 11.90425 | 96014.261 | 99.36 |
| ^3A2 | 2 | 0.7005667 | 19.06339 | 153756.624 | 0.00 |
| ^3A2 | 3 | 0.8378070 | 22.79789 | 183877.384 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8608830006
2 ^1A1 -7.7528439442
3 ^1A1 -7.7183831962
1 ^3A1 -7.8806836007
2 ^3A1 -7.7856226222
3 ^3A1 -7.7180457792
1 ^1B1 -7.8236898043
2 ^1B1 -7.7184088983
3 ^1B1 -7.5523918857
1 ^3B1 -7.8420693204
2 ^3B1 -7.7296128302
3 ^3B1 -7.5988872154
1 ^1B2 -7.8236898043
2 ^1B2 -7.7184088983
3 ^1B2 -7.5523918857
1 ^3B2 -7.8420693204
2 ^3B2 -7.7296128302
3 ^3B2 -7.5988872154
1 ^1A2 -7.5654267167
2 ^1A2 -7.3029062564
3 ^1A2 -7.1663689350
1 ^3A2 -7.5667027829
2 ^3A2 -7.3036092161
3 ^3A2 -7.1663689370
Total SCF energy: -7.9811151303
Total RSTAR energy: -8.0041759501
Total CCSD energy: -8.0124815797
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1339703 | 3.64552 | 29403.077 | 90.93 |
| ^1A1 | 2 | 0.2420518 | 6.58656 | 53124.225 | 92.91 |
| ^1A1 | 3 | 0.2788847 | 7.58884 | 61208.112 | 91.55 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1205093 | 3.27922 | 26448.730 | 98.75 |
| ^3A1 | 2 | 0.2155163 | 5.86450 | 47300.363 | 98.55 |
| ^3A1 | 3 | 0.2785352 | 7.57933 | 61131.405 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1711968 | 4.65850 | 37573.359 | 90.41 |
| ^1B1 | 2 | 0.2770864 | 7.53990 | 60813.434 | 91.07 |
| ^1B1 | 3 | 0.4418444 | 12.02320 | 96973.630 | 91.47 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1564697 | 4.25776 | 34341.136 | 98.25 |
| ^3B1 | 2 | 0.2679288 | 7.29071 | 58803.583 | 97.94 |
| ^3B1 | 3 | 0.3988552 | 10.85340 | 87538.601 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1711968 | 4.65850 | 37573.359 | 90.41 |
| ^1B2 | 2 | 0.2770864 | 7.53990 | 60813.434 | 91.07 |
| ^1B2 | 3 | 0.4418444 | 12.02320 | 96973.630 | 91.47 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1564697 | 4.25776 | 34341.136 | 98.25 |
| ^3B2 | 2 | 0.2679288 | 7.29071 | 58803.583 | 97.94 |
| ^3B2 | 3 | 0.3988552 | 10.85340 | 87538.601 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4267235 | 11.61174 | 93654.981 | 89.30 |
| ^1A2 | 2 | 0.5921574 | 16.11342 | 129963.519 | 0.85 |
| ^1A2 | 3 | 0.6876854 | 18.71287 | 150929.500 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4274618 | 11.63183 | 93817.025 | 97.84 |
| ^3A2 | 2 | 0.5766352 | 15.69104 | 126556.804 | 0.00 |
| ^3A2 | 3 | 0.6926327 | 18.84749 | 152015.304 | 0.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8785113024
2 ^1A1 -7.7704297976
3 ^1A1 -7.7335968973
1 ^3A1 -7.8919722988
2 ^3A1 -7.7969652665
3 ^3A1 -7.7339464022
1 ^1B1 -7.8412847598
2 ^1B1 -7.7353951849
3 ^1B1 -7.5706372059
1 ^3B1 -7.8560118509
2 ^3B1 -7.7445527405
3 ^3B1 -7.6136263622
1 ^1B2 -7.8412847598
2 ^1B2 -7.7353951849
3 ^1B2 -7.5706372059
1 ^3B2 -7.8560118509
2 ^3B2 -7.7445527405
3 ^3B2 -7.6136263622
1 ^1A2 -7.5857580836
2 ^1A2 -7.4203242131
3 ^1A2 -7.3247961732
1 ^3A2 -7.5850197559
2 ^3A2 -7.4358463474
3 ^3A2 -7.3198488859
Total SCF energy: -7.9811151303
Total RSTAR energy: -8.0124815797
Total CC3 energy: -8.0124815845
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1339703 | 3.64552 | 29403.080 | 90.93 |
| ^1A1 | 2 | 0.2420518 | 6.58656 | 53124.226 | 92.91 |
| ^1A1 | 3 | 0.2788847 | 7.58884 | 61208.113 | 91.55 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1205093 | 3.27922 | 26448.730 | 98.75 |
| ^3A1 | 2 | 0.2155163 | 5.86450 | 47300.365 | 98.55 |
| ^3A1 | 3 | 0.2785352 | 7.57933 | 61131.406 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1711968 | 4.65850 | 37573.360 | 90.41 |
| ^1B1 | 2 | 0.2770864 | 7.53990 | 60813.435 | 91.07 |
| ^1B1 | 3 | 0.4418444 | 12.02320 | 96973.631 | 91.47 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1564697 | 4.25776 | 34341.137 | 98.25 |
| ^3B1 | 2 | 0.2679288 | 7.29071 | 58803.584 | 97.94 |
| ^3B1 | 3 | 0.3988552 | 10.85340 | 87538.603 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1711968 | 4.65850 | 37573.360 | 90.41 |
| ^1B2 | 2 | 0.2770864 | 7.53990 | 60813.435 | 91.07 |
| ^1B2 | 3 | 0.4418444 | 12.02320 | 96973.631 | 91.47 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1564697 | 4.25776 | 34341.137 | 98.25 |
| ^3B2 | 2 | 0.2679288 | 7.29071 | 58803.584 | 97.94 |
| ^3B2 | 3 | 0.3988552 | 10.85340 | 87538.603 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4267235 | 11.61174 | 93654.982 | 89.30 |
| ^1A2 | 2 | 0.5921574 | 16.11342 | 129963.520 | 0.85 |
| ^1A2 | 3 | 0.6876854 | 18.71287 | 150929.501 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4274618 | 11.63183 | 93817.027 | 97.84 |
| ^3A2 | 2 | 0.5766352 | 15.69104 | 126556.805 | 0.00 |
| ^3A2 | 3 | 0.6926327 | 18.84749 | 152015.305 | 0.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8785112955
2 ^1A1 -7.7704297992
3 ^1A1 -7.7335968967
1 ^3A1 -7.8919723026
2 ^3A1 -7.7969652617
3 ^3A1 -7.7339463999
1 ^1B1 -7.8412847595
2 ^1B1 -7.7353951845
3 ^1B1 -7.5706372058
1 ^3B1 -7.8560118493
2 ^3B1 -7.7445527386
3 ^3B1 -7.6136263595
1 ^1B2 -7.8412847595
2 ^1B2 -7.7353951845
3 ^1B2 -7.5706372058
1 ^3B2 -7.8560118493
2 ^3B2 -7.7445527386
3 ^3B2 -7.6136263595
1 ^1A2 -7.5857580834
2 ^1A2 -7.4203242130
3 ^1A2 -7.3247961732
1 ^3A2 -7.5850197536
2 ^3A2 -7.4358463474
3 ^3A2 -7.3198488859
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 111.959 15.928
Date and time (Linux) : Wed Oct 9 17:21:59 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 52 seconds
Total wall time used in DALTON: 15.99 seconds
Date and time (Linux) : Wed Oct 9 17:21:59 2019
Host name : nazare063.cluster
Reference in New Issue Copy Permalink