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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 08:25:48 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/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: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.60000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
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
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.823307 0.000000 1.000000 0.000000
IC 2.823307 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179002.48 MHz ( 5.970880 cm-1)
@ Nuclear repulsion energy : 40.833333333333 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-16.032202 -1.436951 -0.278945
Huckel EHT eigenvalues for symmetry : 2
-0.759266
Huckel EHT eigenvalues for symmetry : 3
-0.759266
Huckel EHT eigenvalues for symmetry : 5
-15.709342 -0.763973 -0.056188
Huckel EHT eigenvalues for symmetry : 6
-0.258134
Huckel EHT eigenvalues for symmetry : 7
-0.258134
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:25:48 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
N2/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 EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ 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 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 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 -105.784654699 4.60D+00 -1.06D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.944872
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.679292164 1.05D+00 -8.95D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.901272
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -106.724327492 2.02D-01 -4.50D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.913656
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -106.727778279 3.13D-02 -3.45D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914341
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -106.727879870 2.95D-03 -1.02D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914355
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -106.727880786 2.95D-04 -9.16D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914358
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -106.727880794 1.98D-05 -7.92D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914358
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -106.727880794 8.36D-07 -2.45D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 8 iterations !
@ Converged SCF energy, gradient: -106.727880794364 8.36D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.79464483 -1.63597773 -0.64339635 0.71225170 0.87477178
1.68323027 2.97240124 3.86359134
2 B3u -0.94775727 0.67181824 2.56806051
3 B2u -0.94775727 0.67181824 2.56806051
4 B1g 1.68323027
5 B1u -15.61441956 -0.59464512 0.62212140 1.63907056 2.50841294
2.70784032 4.83422416 8.96030953
6 B2g 0.46394721 1.29180887 3.99050374
7 B3g 0.46394721 1.29180887 3.99050374
8 Au 2.70784032
E(LUMO) : 0.46394721 au (symmetry 6)
- E(HOMO) : -0.59464512 au (symmetry 5)
------------------------------------------
gap : 1.05859233 au
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
Largest off-diagonal Fock matrix element is 9.91D-04
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -106.727880794364
@ Nuclear repulsion: 40.833333333333
@ Electronic energy: -147.561214127697
@ Final gradient norm: 0.000000836459
Date and time (Linux) : Wed Oct 9 08:25:48 2019
Host name : nazare078.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 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.6931 -0.1635 0.1097 0.0771 -0.2448 -0.0000 0.7199
2 N :s -0.0113 0.4915 0.3602 0.2845 -1.1549 -0.0000 1.5596
3 N :s 0.0106 -0.1636 0.1477 0.1295 1.7384 0.0000 -1.4311
4 N :pz -0.0219 -0.5113 0.7978 -0.5186 -0.2705 -0.0000 0.3701
5 N :pz 0.0080 0.2180 -0.1637 1.7712 -0.1703 -0.0000 0.9181
6 N :dxx -0.0026 -0.0023 0.0042 -0.0001 -0.1195 -0.2835 0.3825
7 N :dyy -0.0026 -0.0023 0.0042 -0.0001 -0.1195 0.2835 0.3825
8 N :dzz 0.0061 0.0551 -0.0629 -0.0489 -0.2738 -0.0000 -0.5649
Orbital 8
1 N :s 0.9743
2 N :s 4.3227
3 N :s -1.8134
4 N :pz 0.8220
5 N :pz -0.0731
6 N :dxx -0.3949
7 N :dyy -0.3949
8 N :dzz -1.1321
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.7174 0.6766 0.6591
2 N :px -0.2227 -0.9248 -0.4431
3 N :dxz -0.0522 -0.0580 0.7690
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.7174 0.6766 0.6591
2 N :py -0.2227 -0.9248 -0.4431
3 N :dyz -0.0522 -0.0580 0.7690
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.5670
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7207 -0.0127 -0.0340 0.5182 0.0084 0.0000 0.1487
2 N :s 0.0315 0.5253 0.2367 1.9702 -0.3565 0.0000 -1.1441
3 N :s 0.0058 -0.1793 18.8145 -25.8762 12.2491 -0.0000 -17.5343
4 N :pz -0.0151 0.3948 0.1446 0.9837 0.2376 -0.0000 0.3603
5 N :pz 0.0011 0.0806 -6.0875 6.1656 -3.5501 0.0000 4.3867
6 N :dxx -0.0023 0.0061 -0.0386 0.1259 -0.3585 -0.5302 0.8757
7 N :dyy -0.0023 0.0061 -0.0386 0.1259 -0.3585 0.5302 0.8757
8 N :dzz 0.0001 0.0018 0.0169 0.0984 0.3500 0.0000 0.6070
Orbital 8
1 N :s -2.8888
2 N :s -9.6263
3 N :s 5.7527
4 N :pz 4.1939
5 N :pz -1.8990
6 N :dxx 0.4067
7 N :dyy 0.4067
8 N :dzz -0.4285
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.4431 -0.9396 -2.4955
2 N :px 1.3630 1.9814 0.3344
3 N :dxz -0.0162 -0.3756 1.5627
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.4431 -0.9396 -2.4955
2 N :py 1.3630 1.9814 0.3344
3 N :dyz -0.0162 -0.3756 1.5627
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 1.0604
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 08:25:48 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster MP2 energy : -106.9446979852487232
Iter. 1: Coupled cluster CC2 energy : -106.9446826743888863
Iter. 2: Coupled cluster CC2 energy : -106.9453180505781944
Iter. 3: Coupled cluster CC2 energy : -106.9453510158719212
Iter. 4: Coupled cluster CC2 energy : -106.9453467040534775
Iter. 5: Coupled cluster CC2 energy : -106.9453469132733687
Iter. 6: Coupled cluster CC2 energy : -106.9453469900930287
Iter. 7: Coupled cluster CC2 energy : -106.9453469895028945
CC2 energy converged to within 0.10D-07 is -106.945346989503
Final 2-norm of the CC vector function: 6.01109383D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7278807944
Total MP2 energy: -106.9446979852
Total CC2 energy: -106.9453469895
+--------------------------------------------+
! 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: 1995
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8758057017 23.8318854415
2 0.9700956023 26.3976441553
3 1.0939232370 29.7671654979
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.069541287828585
@@ 1 2 -105.975251387176655
@@ 1 3 -105.851423752515018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5567 %
Double Excitation Contribution : 2.4433 %
||T1||/||T2|| : 6.3188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.957967 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.045650 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.031283 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.050311 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.045245 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.037062 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.045245 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.037062 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.037218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8837 %
Double Excitation Contribution : 3.1163 %
||T1||/||T2|| : 5.5758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.946707 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.042743 |
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.035563 |
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.041394 |
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.043689 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.054709 |
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.041067 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.054709 |
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.041067 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.046557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1874 %
Double Excitation Contribution : 2.8126 %
||T1||/||T2|| : 5.8783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.966538 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.039410 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.039410 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.047679 |
| 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.038792 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.047679 |
| 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.038792 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.043175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197167
Printed all double excitations greater than 0.033542
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7689595197 20.9244529312
2 0.9485455001 25.8112360432
3 1.0115688014 27.5261873091
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.176387469848606
@@ 1 2 -105.996801489428464
@@ 1 3 -105.933778188126325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6188 %
Double Excitation Contribution (+/-): 0.1122 % / 0.2690 %
||T1||/||T2|| : 16.1656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.462751 |
| 5 5 | 1 2 | 26 | | 0.861068 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.013592 |
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.012362 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.013569 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.013569 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.014772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199618
Printed all double excitations greater than 0.012348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7711 %
Double Excitation Contribution (+/-): 0.3751 % / 0.8538 %
||T1||/||T2|| : 8.9650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.879577 |
| 5 5 | 1 2 | 26 | | 0.459544 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.031754 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.023691 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.023691 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.027972 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.027972 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.023725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1327 %
Double Excitation Contribution (+/-): 0.2838 % / 0.5835 %
||T1||/||T2|| : 10.6913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.947389 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.019076 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.022790 |
| 1 6 5 2 | 2 2 2 1 | 31 20 | (-) 1368 | 0.019098 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.022790 |
| 1 7 5 3 | 2 2 2 1 | 31 23 | (-) 1371 | 0.019098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018626
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6930564258 18.8590246815
2 0.8842612034 24.0619713476
3 1.2613876508 34.3241040028
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.252290563707163
@@ 2 2 -106.061085786107313
@@ 2 3 -105.683959338733445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5258 %
Double Excitation Contribution : 2.4742 %
||T1||/||T2|| : 6.2783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.979876 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.064410 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.040199 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.049180 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.039073 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.046497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197510
Printed all double excitations greater than 0.031459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5327 %
Double Excitation Contribution : 2.4673 %
||T1||/||T2|| : 6.2873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.982360 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.057073 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.043933 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.046123 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.037204 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.046720 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.037422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197517
Printed all double excitations greater than 0.031415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3641 %
Double Excitation Contribution : 2.6359 %
||T1||/||T2|| : 6.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.981819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.054085 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.045402 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.065372 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.058173 |
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.034207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197346
Printed all double excitations greater than 0.032471
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5888850950 16.0243785745
2 0.8566181190 23.3097647581
3 1.2451287012 33.8816754780
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.356461894542491
@@ 2 2 -106.088728870473872
@@ 2 3 -105.700218288345582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4497 %
Double Excitation Contribution (+/-): 0.1380 % / 0.4124 %
||T1||/||T2|| : 13.4430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.981062 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017502 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.014931 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.022116 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.018269 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.019642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2785 %
Double Excitation Contribution (+/-): 0.1972 % / 0.5242 %
||T1||/||T2|| : 11.7305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.988545 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.021451 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.023392 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | (-) 1352 | 0.018249 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.023364 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.018484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2576 %
Double Excitation Contribution (+/-): 0.1731 % / 0.5693 %
||T1||/||T2|| : 11.5625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.985469 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.025291 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (+) 204 | 0.019867 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.022553 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.025195 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.029014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017233
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6930564258 18.8590246815
2 0.8842612034 24.0619713476
3 1.2613876508 34.3241040028
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.252290563707163
@@ 3 2 -106.061085786107313
@@ 3 3 -105.683959338733445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5258 %
Double Excitation Contribution : 2.4742 %
||T1||/||T2|| : 6.2783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.979876 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.049180 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.039073 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.064410 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.040199 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.046497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197510
Printed all double excitations greater than 0.031459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5327 %
Double Excitation Contribution : 2.4673 %
||T1||/||T2|| : 6.2873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.982360 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.057073 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.043933 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.046720 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.037422 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.046123 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.037204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197517
Printed all double excitations greater than 0.031415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3641 %
Double Excitation Contribution : 2.6359 %
||T1||/||T2|| : 6.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.981819 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.054085 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.065372 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.058173 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.045402 |
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.034207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197346
Printed all double excitations greater than 0.032471
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5888850950 16.0243785745
2 0.8566181190 23.3097647581
3 1.2451287012 33.8816754780
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.356461894542491
@@ 3 2 -106.088728870473872
@@ 3 3 -105.700218288345567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4497 %
Double Excitation Contribution (+/-): 0.1380 % / 0.4124 %
||T1||/||T2|| : 13.4430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.981062 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.022116 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.018269 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017502 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.019642 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.014931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2785 %
Double Excitation Contribution (+/-): 0.1972 % / 0.5242 %
||T1||/||T2|| : 11.7305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.988545 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.021451 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.023364 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.018484 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.023392 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | (-) 1355 | 0.018249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2576 %
Double Excitation Contribution (+/-): 0.1731 % / 0.5693 %
||T1||/||T2|| : 11.5625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.985469 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.025291 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.025195 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.029014 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.022553 |
| 2 1 3 2 | 2 5 1 1 | 7 11 | (+) 655 | -0.019867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017233
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.295
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1718691733 31.8881823182
2 1.1779007650 32.0523102776
3 1.7743808869 48.2833600493
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.773477816214665
@@ 4 2 -105.767446224503118
@@ 4 3 -105.170966102563852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0280 %
Double Excitation Contribution : 1.9720 %
||T1||/||T2|| : 7.0504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700082 |
| 3 2 | 1 1 | 4 | | 0.700082 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.035574 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.032572 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.032572 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.035574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198018
Printed all double excitations greater than 0.028086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1130 %
Double Excitation Contribution : 1.8870 %
||T1||/||T2|| : 7.2108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700400 |
| 3 2 | 1 1 | 4 | | -0.700400 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.030698 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.030698 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.030698 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.030698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198104
Printed all double excitations greater than 0.027473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.2834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3255 %
Double Excitation Contribution : 2.6745 %
||T1||/||T2|| : 6.0324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | 0.983343 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.081289 |
| 6 1 3 5 | 1 4 1 2 | 7 33 | 1362 | 0.043457 |
| 6 1 3 5 | 2 4 1 2 | 8 33 | 1363 | -0.035388 |
| 6 1 3 5 | 2 5 1 2 | 8 34 | 1374 | -0.040532 |
| 4 1 5 5 | 1 4 1 2 | 10 33 | 1365 | 0.043457 |
| 4 1 5 5 | 1 4 2 2 | 11 33 | 1366 | -0.035388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197307
Printed all double excitations greater than 0.032708
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1516111883 31.3369345057
2 1.1795211518 32.0964032454
3 1.7579172361 47.8353613200
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.793735801187509
@@ 4 2 -105.765825837701385
@@ 4 3 -105.187429753431857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.3369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4479 %
Double Excitation Contribution (+/-): 0.1354 % / 0.4167 %
||T1||/||T2|| : 13.4212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.705057 |
| 3 2 | 1 1 | 4 | | 0.705057 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004017 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.003793 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004095 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004017 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | -0.003793 |
| 3 2 1 1 | 2 1 2 3 | 4 5 | (+) 76 | -0.003606 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (+) 93 | 0.003606 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004095 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.003297 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008355 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005982 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010094 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.005785 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.003437 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006358 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.009307 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.003444 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.006070 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.008988 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.004127 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005982 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010094 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.003437 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.003297 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.005785 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008355 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004382 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.006238 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004382 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008748 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.006238 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.003832 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.009063 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.009727 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006358 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.009307 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.008988 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.003444 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006070 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.004127 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.003832 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.009063 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.009727 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (+) 424 | -0.003865 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005418 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004391 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.005741 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004840 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.014274 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.003310 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.012775 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.009349 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.012958 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.005676 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.007721 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.011079 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.012796 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.003220 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.003677 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.008371 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005312 |
| 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.003968 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004391 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.005741 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004840 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.011079 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.012796 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.008371 |
| 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | -0.003968 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005312 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (+) 486 | -0.003865 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005418 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.012775 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.014274 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.003310 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.009349 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.012958 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.005676 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.007721 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.003220 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.003677 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.003181 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.008139 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.004219 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.003181 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.003149 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.008139 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.004219 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.003149 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.003791 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.003791 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.003835 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.004552 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.003939 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.005535 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.005757 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.004955 |
| 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | 0.003071 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.004176 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.003835 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.004176 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.005535 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.005757 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.004955 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.004552 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.003939 |
| 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | 0.003071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.002972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.0964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3918 %
Double Excitation Contribution (+/-): 0.1378 % / 0.4704 %
||T1||/||T2|| : 12.7836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.704949 |
| 3 2 | 1 1 | 4 | | -0.704949 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.016979 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.016979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.8354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4200 %
Double Excitation Contribution (+/-): 0.1503 % / 0.4297 %
||T1||/||T2|| : 13.0928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | 0.993120 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | -0.021308 |
| 6 1 3 5 | 2 4 1 2 | 8 33 | (-) 1363 | 0.017445 |
| 6 1 3 5 | 2 5 1 2 | 8 34 | (-) 1374 | 0.020113 |
| 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | -0.021308 |
| 4 1 5 5 | 1 4 2 2 | 11 33 | (-) 1366 | 0.017445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.015231
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8605131317 23.4157534436
2 0.9503470351 25.8602583053
3 0.9553187089 25.9955444317
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.084833857834099
@@ 5 2 -105.994999954387737
@@ 5 3 -105.990028280572730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3683 %
Double Excitation Contribution : 2.6317 %
||T1||/||T2|| : 6.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.410623 |
| 5 1 | 1 3 | 13 | | 0.884422 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.062554 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | 388 | 0.032560 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | 390 | 0.032560 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.073367 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.035242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197351
Printed all double excitations greater than 0.032445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6859 %
Double Excitation Contribution : 3.3141 %
||T1||/||T2|| : 5.4013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.897925 |
| 5 1 | 1 3 | 13 | | 0.382678 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.057774 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.041261 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.040293 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.057774 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.040293 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.065077 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.047046 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.041261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196658
Printed all double excitations greater than 0.036409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9463 %
Double Excitation Contribution : 2.0537 %
||T1||/||T2|| : 6.9060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.691758 |
| 7 3 | 1 1 | 22 | | -0.691754 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.036724 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.036724 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.034207 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.034207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028661
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7792941650 21.2056729376
2 0.8836501813 24.0453445908
3 0.9186558387 24.9978969845
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.166052824458262
@@ 5 2 -106.061696808194569
@@ 5 3 -106.026691150770091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6205 %
Double Excitation Contribution (+/-): 0.0999 % / 0.2796 %
||T1||/||T2|| : 16.2013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.569063 |
| 1 5 | 2 2 | 31 | | -0.201472 |
| 5 1 | 1 3 | 13 | | 0.779052 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.012648 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.013222 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.013222 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.014267 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.014267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199620
Printed all double excitations greater than 0.012321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5010 %
Double Excitation Contribution (+/-): 0.1587 % / 0.3403 %
||T1||/||T2|| : 14.1210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.679896 |
| 7 3 | 1 1 | 22 | | 0.679889 |
+-----------------------------------------------------------------------------+
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.005161 |
| 6 2 2 2 | 3 2 1 1 | 21 17 | (+) 565 | -0.003063 |
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.004058 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.005137 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.004280 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.009315 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.013303 |
| 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | -0.004658 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003779 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.004840 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013054 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.010767 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.011688 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.005781 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003870 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.004360 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003909 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.004697 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003781 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006116 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003505 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003573 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.003370 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003304 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.005161 |
| 5 5 1 5 | 6 1 2 1 | 12 20 | (+) 658 | -0.003063 |
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | 0.004058 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.005137 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.004280 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.009314 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.013303 |
| 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.004657 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.004697 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003781 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006116 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004581 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.003370 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003778 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.004840 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.011272 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.010766 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004220 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003304 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003505 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003573 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.005887 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013053 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.011689 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.005781 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003870 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.004360 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003909 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004264 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004264 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009907 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009907 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005810 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005096 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003464 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003458 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004565 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003788 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004727 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003768 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005095 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005095 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.002984 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | 0.003699 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003033 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004070 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004467 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.008245 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.005108 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004545 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.003291 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003704 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.006798 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003032 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.006798 |
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003031 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003196 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.006623 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003724 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009906 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009906 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005810 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005096 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003464 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003458 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005095 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004565 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003788 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004727 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003768 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005095 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.002984 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | 0.003699 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003033 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.008246 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.005108 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003704 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004069 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004467 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.006798 |
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003032 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.004545 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.003291 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.006623 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.006797 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003032 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003196 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003724 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.005137 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.005137 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.011272 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004580 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004220 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.005887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.002826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4891 %
Double Excitation Contribution (+/-): 0.1415 % / 0.3694 %
||T1||/||T2|| : 13.9552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.690019 |
| 7 3 | 1 1 | 22 | | -0.690021 |
+-----------------------------------------------------------------------------+
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004847 |
| 6 2 2 2 | 3 2 1 1 | 21 17 | (+) 565 | -0.003083 |
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.004437 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.005353 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.004331 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.010077 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.013237 |
| 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | -0.003772 |
| 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | 0.004057 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.004050 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.004947 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013508 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.013695 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.007301 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.011114 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.005779 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004417 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005806 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004215 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.004224 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004877 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.003493 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.004982 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003919 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003639 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.005388 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.004828 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.002931 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004846 |
| 5 5 1 5 | 6 1 2 1 | 12 20 | (+) 658 | 0.003083 |
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | -0.004436 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.005353 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.004331 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.010078 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.013237 |
| 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | 0.003773 |
| 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | -0.004057 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.004223 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004876 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.003492 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.004982 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004172 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.005387 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.002931 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.004050 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.004947 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.009931 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.013696 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003755 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.004828 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003918 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003639 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.007301 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013509 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.011113 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.005778 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.004416 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005805 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004215 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003152 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.003153 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003972 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003972 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010019 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.007565 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006001 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005429 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003555 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003439 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004686 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003875 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004714 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003889 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004710 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003018 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.003049 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003224 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004105 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004101 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004602 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.009660 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.004547 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003595 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.002990 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003721 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003034 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.006461 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003301 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003215 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003582 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.007565 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.010019 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006001 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.005428 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003555 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003439 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004686 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.003876 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004714 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.003889 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.004710 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | -0.003018 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | 0.003049 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003224 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004105 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003215 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.009659 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.004547 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003722 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.004101 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.004602 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003595 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.002990 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003034 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.006460 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003301 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.003582 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004681 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.005498 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.004142 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004681 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.005498 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009930 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004172 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003755 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.004142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.002859
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6733463224 18.3226854841
2 0.8550500857 23.2670964004
3 1.1978164234 32.5942429102
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.272000667144525
@@ 6 2 -106.090296903815599
@@ 6 3 -105.747530566101872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3962 %
Double Excitation Contribution : 2.6038 %
||T1||/||T2|| : 6.1160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.974080 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.039388 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.062401 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.047234 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.038004 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.045481 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.032349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7770 %
Double Excitation Contribution : 2.2230 %
||T1||/||T2|| : 6.6320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.984904 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.036704 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.046413 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.046466 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.037151 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058569 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.038735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9486 %
Double Excitation Contribution : 3.0514 %
||T1||/||T2|| : 5.6367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.980726 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.066486 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.055516 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.049379 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.074142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196925
Printed all double excitations greater than 0.034936
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6112344974 16.6325367515
2 0.8424850115 22.9251833390
3 1.1826028151 32.1802595698
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.334112492087726
@@ 6 2 -106.102861978004441
@@ 6 3 -105.762744174389283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3587 %
Double Excitation Contribution (+/-): 0.1745 % / 0.4667 %
||T1||/||T2|| : 12.4477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.977040 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.017760 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.022610 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.018495 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3793 %
Double Excitation Contribution (+/-): 0.1588 % / 0.4620 %
||T1||/||T2|| : 12.6530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.989093 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.018142 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.022931 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.022937 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.018304 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.019558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0626 %
Double Excitation Contribution (+/-): 0.2634 % / 0.6740 %
||T1||/||T2|| : 10.2799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.986106 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.024973 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.033069 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.028810 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.024526 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.027482 |
| 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | -0.023295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019364
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6733463224 18.3226854841
2 0.8550500857 23.2670964004
3 1.1978164234 32.5942429102
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.272000667144525
@@ 7 2 -106.090296903815599
@@ 7 3 -105.747530566101872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3962 %
Double Excitation Contribution : 2.6038 %
||T1||/||T2|| : 6.1160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.974080 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.038004 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.062401 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.047234 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.039388 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.045481 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.032349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7770 %
Double Excitation Contribution : 2.2230 %
||T1||/||T2|| : 6.6320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.984904 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.037151 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.046413 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.046466 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.036704 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058569 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.038735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9486 %
Double Excitation Contribution : 3.0514 %
||T1||/||T2|| : 5.6367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.980726 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.066486 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.049379 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.055516 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.074142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196925
Printed all double excitations greater than 0.034936
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6112344974 16.6325367515
2 0.8424850115 22.9251833390
3 1.1826028151 32.1802595698
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.334112492087726
@@ 7 2 -106.102861978004441
@@ 7 3 -105.762744174389312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3587 %
Double Excitation Contribution (+/-): 0.1745 % / 0.4667 %
||T1||/||T2|| : 12.4477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.977040 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.018495 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.022610 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.017760 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3793 %
Double Excitation Contribution (+/-): 0.1588 % / 0.4620 %
||T1||/||T2|| : 12.6530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.989093 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.018304 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.022931 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.022937 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.018142 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.019558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0626 %
Double Excitation Contribution (+/-): 0.2634 % / 0.6740 %
||T1||/||T2|| : 10.2799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.986106 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.024973 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.033069 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | 0.023295 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.024526 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.028810 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.027482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019364
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.441
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9511733538 25.8827435814
2 0.9553188934 25.9955494519
3 1.6890706846 45.9619513553
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.994173635670535
@@ 8 2 -105.990028096082483
@@ 8 3 -105.256276304944649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2678 %
Double Excitation Contribution : 1.7322 %
||T1||/||T2|| : 7.5319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.690744 |
| 7 2 | 1 1 | 4 | | -0.690743 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.027513 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.031235 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.031235 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.027513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9463 %
Double Excitation Contribution : 2.0537 %
||T1||/||T2|| : 6.9059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.691755 |
| 7 2 | 1 1 | 4 | | 0.691758 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.034210 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.034213 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.031703 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.031702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9243 %
Double Excitation Contribution : 3.0757 %
||T1||/||T2|| : 5.6137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.687130 |
| 7 2 | 2 1 | 5 | | -0.687118 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.036822 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.042095 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.036821 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.042096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035075
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.441
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9186556527 24.9978919218
2 0.9500907602 25.8532847112
3 1.6514247754 44.9375540586
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.026691336821941
@@ 8 2 -105.995256229264626
@@ 8 3 -105.293922214055456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4891 %
Double Excitation Contribution (+/-): 0.1415 % / 0.3694 %
||T1||/||T2|| : 13.9551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.690020 |
| 7 2 | 1 1 | 4 | | 0.690020 |
+-----------------------------------------------------------------------------+
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.014564 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.014564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3381 %
Double Excitation Contribution (+/-): 0.1725 % / 0.4894 %
||T1||/||T2|| : 12.2508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.694237 |
| 7 2 | 1 1 | 4 | | -0.694237 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.016965 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.016965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.016271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.9376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0987 %
Double Excitation Contribution (+/-): 0.2045 % / 0.6968 %
||T1||/||T2|| : 10.4856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | -0.225213 |
| 6 3 | 2 1 | 8 | | 0.671021 |
| 7 2 | 2 1 | 5 | | 0.671021 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.020212 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.020212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018988
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -106.9453469895028945
Iter. 1: Coupled cluster CCSD energy : -106.9566546473682820
Iter. 2: Coupled cluster CCSD energy : -106.9598410365928487
Iter. 3: Coupled cluster CCSD energy : -106.9598502500753057
Iter. 4: Coupled cluster CCSD energy : -106.9598646260776178
Iter. 5: Coupled cluster CCSD energy : -106.9598649221498761
Iter. 6: Coupled cluster CCSD energy : -106.9598651005604637
Iter. 7: Coupled cluster CCSD energy : -106.9598651801566547
Iter. 8: Coupled cluster CCSD energy : -106.9598651651012204
Iter. 9: Coupled cluster CCSD energy : -106.9598651639055618
CCSD energy converged to within 0.10D-07 is -106.959865163906
Final 2-norm of the CC vector function: 7.38250228D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7278807944
Total RSTAR energy: -106.9453469895
Total CCSD energy: -106.9598651639
+--------------------------------------------+
! 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: 1995
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 0.8703206615 23.6826299049
2 0.9653605809 26.2687976686
3 1.0845424228 29.5119005579
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.089544502443431
@@ 1 2 -105.994504582983552
@@ 1 3 -105.875322741140636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2933 %
Double Excitation Contribution : 3.7067 %
||T1||/||T2|| : 5.0969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.945257 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.064769 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.043057 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.062599 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.048089 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.039845 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.048089 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.039845 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.045354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.196258
Printed all double excitations greater than 0.038506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7254 %
Double Excitation Contribution : 4.2746 %
||T1||/||T2|| : 4.7322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.934834 |
| 5 5 | 1 2 | 26 | | 0.208436 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.059370 |
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.046371 |
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.048174 |
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.054291 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.061643 |
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.045211 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.061643 |
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.045211 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.051691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195679
Printed all double excitations greater than 0.041350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7497 %
Double Excitation Contribution : 4.2503 %
||T1||/||T2|| : 4.7464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.957566 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.056860 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.056860 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.055849 |
| 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.043557 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.055849 |
| 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.043557 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.051262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.195704
Printed all double excitations greater than 0.041232
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
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 0.7673592686 20.8809078863
2 0.9463706095 25.7520542607
3 1.0053150831 27.3560149785
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.192505895255962
@@ 1 2 -106.013494554382845
@@ 1 3 -105.954550080798001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4438 %
Double Excitation Contribution (+/-): 0.1280 % / 0.4282 %
||T1||/||T2|| : 13.3713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.468128 |
| 5 5 | 1 2 | 26 | | 0.857354 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.018222 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.015794 |
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015076 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.015434 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.015434 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.017303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.014916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5376 %
Double Excitation Contribution (+/-): 0.3217 % / 1.1407 %
||T1||/||T2|| : 8.2085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.877276 |
| 5 5 | 1 2 | 26 | | 0.460353 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.044322 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.024634 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.024634 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.031148 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.031148 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.026715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7370 %
Double Excitation Contribution (+/-): 0.3586 % / 0.9044 %
||T1||/||T2|| : 8.8417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.948647 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.023072 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.023181 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.023072 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.023181 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.028116 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.028116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022477
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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 0.6880820629 18.7236653824
2 0.8762122584 23.8429484138
3 1.2511747865 34.0461978284
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.271783100973025
@@ 2 2 -106.083652905467090
@@ 2 3 -105.708690377436696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1730 %
Double Excitation Contribution : 3.8270 %
||T1||/||T2|| : 5.0130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.973374 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.040673 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.086839 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.048491 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.058065 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.043617 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.054235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196136
Printed all double excitations greater than 0.039126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2016 %
Double Excitation Contribution : 3.7984 %
||T1||/||T2|| : 5.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.976438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.042142 |
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.074821 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.040681 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045400 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.053909 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.041892 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.055827 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.042276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4553 %
Double Excitation Contribution : 4.5447 %
||T1||/||T2|| : 4.5830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.969647 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.055316 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.044460 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.082829 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.072809 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.056949 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.056232 |
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.051154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195402
Printed all double excitations greater than 0.042636
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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 0.5871286889 15.9765843354
2 0.8495237287 23.1167165758
3 1.2364651857 33.6459292306
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.372736474966928
@@ 2 2 -106.110341435255179
@@ 2 3 -105.723399978193882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2502 %
Double Excitation Contribution (+/-): 0.1324 % / 0.6174 %
||T1||/||T2|| : 11.5050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.979599 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019794 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.028054 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.021684 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.024389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9607 %
Double Excitation Contribution (+/-): 0.2109 % / 0.8284 %
||T1||/||T2|| : 9.7582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.986867 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.020900 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026445 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.028719 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | (-) 1352 | 0.020955 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.028274 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.021064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8306 %
Double Excitation Contribution (+/-): 0.1714 % / 0.9980 %
||T1||/||T2|| : 9.1932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.982049 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.025985 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.022835 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.032034 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.039724 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.033536 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.022104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021628
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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 0.6880820629 18.7236653824
2 0.8762122584 23.8429484138
3 1.2511747865 34.0461978284
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.271783100973011
@@ 3 2 -106.083652905467090
@@ 3 3 -105.708690377436696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1730 %
Double Excitation Contribution : 3.8270 %
||T1||/||T2|| : 5.0130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.973374 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.040673 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.058065 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.043617 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.086839 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.048491 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.054235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196136
Printed all double excitations greater than 0.039126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2016 %
Double Excitation Contribution : 3.7984 %
||T1||/||T2|| : 5.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.976438 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.042142 |
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.074821 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.040681 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045400 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.055827 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.042276 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.053909 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.041892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4553 %
Double Excitation Contribution : 4.5447 %
||T1||/||T2|| : 4.5830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.969647 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.055316 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.082829 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.072809 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.044460 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.056949 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.056232 |
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.051154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195402
Printed all double excitations greater than 0.042636
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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 0.5871286889 15.9765843354
2 0.8495237287 23.1167165758
3 1.2364651857 33.6459292306
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.372736474966928
@@ 3 2 -106.110341435255179
@@ 3 3 -105.723399978193882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2502 %
Double Excitation Contribution (+/-): 0.1324 % / 0.6174 %
||T1||/||T2|| : 11.5050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.979599 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.028054 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.021684 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019794 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.024389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9607 %
Double Excitation Contribution (+/-): 0.2109 % / 0.8284 %
||T1||/||T2|| : 9.7582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.986867 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.020900 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026445 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.028274 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.021064 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.028719 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | (-) 1355 | 0.020955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8306 %
Double Excitation Contribution (+/-): 0.1714 % / 0.9980 %
||T1||/||T2|| : 9.1932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.982049 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.025985 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.032034 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.039724 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.022835 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.033536 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.022104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021628
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
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 1.1614056708 31.6034559320
2 1.1659536568 31.7272129251
3 1.2933042371 35.1925984949
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.798459493096686
@@ 4 2 -105.793911507146305
@@ 4 3 -105.666560926849115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.6035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6804 %
Double Excitation Contribution : 3.3196 %
||T1||/||T2|| : 5.3967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.695257 |
| 3 2 | 1 1 | 4 | | 0.695257 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.040422 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.038589 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.038589 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.040422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196652
Printed all double excitations greater than 0.036439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5548 %
Double Excitation Contribution : 3.4452 %
||T1||/||T2|| : 5.2939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.694818 |
| 3 2 | 1 1 | 4 | | -0.694818 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | 0.008121 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | -0.009259 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | -0.008121 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | -0.010286 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | 0.009259 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | 0.010286 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | 0.022228 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | -0.022228 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | 0.015606 |
| 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | 0.008837 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | 84 | -0.008837 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | -0.025210 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | 0.018297 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | -0.035998 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | 0.016629 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | 0.022228 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | 113 | 0.008837 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | -0.015606 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | 0.022228 |
| 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | 0.008837 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.014150 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | -0.014150 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | 0.014150 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.014150 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | 0.028404 |
| 7 1 5 2 | 2 3 2 1 | 17 9 | 161 | -0.008860 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | 0.025210 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.035998 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | -0.018297 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | -0.016629 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.028404 |
| 1 6 3 5 | 1 2 1 2 | 8 17 | 296 | 0.008860 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 371 | 0.014268 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | 424 | 0.012608 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | 0.014268 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.035319 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | 434 | 0.008045 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.035319 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | -0.036104 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.018263 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 373 | -0.014268 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.032218 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | 0.009108 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | 0.010629 |
| 2 1 3 1 | 1 4 1 2 | 6 9 | 402 | 0.008411 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | 0.022344 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | 430 | 0.008411 |
| 8 1 5 1 | 1 4 1 2 | 8 9 | 404 | -0.008411 |
| 8 1 5 1 | 1 2 1 3 | 8 12 | 431 | -0.008421 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | 0.014268 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.032218 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | -0.022344 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | 492 | 0.008411 |
| 2 3 3 3 | 2 2 1 1 | 7 19 | 493 | 0.008421 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | 486 | -0.012608 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.035319 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.035319 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | 498 | -0.008045 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.036104 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | 0.018263 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | -0.009108 |
| 4 5 1 5 | 1 5 3 2 | 3 30 | 588 | 0.010629 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | 0.010629 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | 590 | -0.010629 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | 733 | 0.008596 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | 0.010516 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | 0.010627 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | 702 | -0.009633 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.035864 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | -0.018826 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | 810 | -0.008596 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | -0.010516 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | 802 | 0.008504 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | 0.013579 |
| 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | 0.008504 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | -0.010627 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | 968 | 0.009633 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | -0.035864 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | 0.018826 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | -0.013579 |
| 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | 0.008504 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | 979 | -0.008504 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | -0.013585 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | 0.013585 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.011341 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.012995 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.009399 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | 0.007526 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.013894 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.012995 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | -0.014245 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | -0.009399 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | -0.007526 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | 0.014245 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.013894 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | -0.012995 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.011341 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | -0.012995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.196525
Printed all double excitations greater than 0.007425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5825 %
Double Excitation Contribution : 99.4175 %
||T1||/||T2|| : 0.0765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.062017 |
| 8 5 | 1 2 | 9 | | 0.043998 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.722829 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.620777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.015264
Printed all double excitations greater than 0.199417
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
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 1.1414054448 31.0592220977
2 1.1676663887 31.7738187319
3 1.2658098951 34.4444393915
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.818459719108034
@@ 4 2 -105.792198775206700
@@ 4 3 -105.694055268837346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0718 %
Double Excitation Contribution (+/-): 0.1653 % / 0.7629 %
||T1||/||T2|| : 10.3315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703731 |
| 3 2 | 1 1 | 4 | | 0.703731 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004041 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004665 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004041 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.004927 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004665 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.004927 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.004395 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008943 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.006011 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011471 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007127 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004632 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006902 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011778 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.004579 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.008890 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.016008 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007718 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.006011 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011471 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004632 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.004395 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007127 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008943 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004106 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.006898 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004106 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008435 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.006898 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005153 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.010890 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.014033 |
| 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | 0.003976 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006902 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011778 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.016008 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004579 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.008890 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.007718 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.005153 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.010890 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.014033 |
| 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | -0.003976 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.006852 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004101 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007321 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004706 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.016060 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004482 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.014553 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.011570 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.018500 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.005910 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.009543 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.012920 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.016536 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004511 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005306 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011714 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004221 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.004721 |
| 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.004268 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004101 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007321 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004706 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.012920 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.016536 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011714 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004221 |
| 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | -0.004268 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.004721 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.006852 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.014553 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.016060 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004482 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.011570 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.018500 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.005910 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.009543 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004511 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005306 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.004749 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.005314 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005157 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004584 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.017159 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009020 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.004749 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.005314 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004322 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004000 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.003997 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005157 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004584 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.017159 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009020 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004000 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.003997 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004322 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006533 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006533 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.003892 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.005053 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.004447 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.005142 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.004018 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.005836 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.007349 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.006584 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007654 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.005142 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004018 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007654 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.003892 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.005836 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.007349 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.006584 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.005053 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.003854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9661 %
Double Excitation Contribution (+/-): 0.1730 % / 0.8609 %
||T1||/||T2|| : 9.7837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703440 |
| 3 2 | 1 1 | 4 | | -0.703440 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | 0.009107 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | -0.004178 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | -0.007010 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | 0.004788 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004178 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | -0.007949 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | -0.007010 |
| 3 2 1 1 | 1 1 3 3 | 5 5 | (-) 77 | -0.004996 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | 0.005136 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004788 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005136 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.004633 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | -0.009251 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | -0.004225 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | 0.009251 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | 0.007642 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | -0.008066 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | 0.013230 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | 0.004559 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | -0.009242 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | 0.017417 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | -0.007875 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.004225 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.009251 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.004633 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007642 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.009251 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.004271 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | -0.004830 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | -0.005582 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.004830 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004830 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.004830 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 188 | -0.004206 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005304 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.012186 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.015303 |
| 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | 0.004416 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.008066 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.013230 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.017417 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004559 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.009242 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.007875 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.005304 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.012186 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.015303 |
| 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | 0.004416 |
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.004075 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | 0.007341 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | -0.007298 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | -0.004225 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | -0.007341 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | 0.004756 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.018572 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | -0.004515 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.016107 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | -0.011193 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | 0.018460 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005716 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.009431 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | -0.007341 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.012580 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.016396 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | -0.004604 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | -0.005407 |
| 2 1 3 1 | 1 4 1 2 | 6 9 | (-) 402 | 0.004292 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | -0.011551 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | -0.004292 |
| 8 1 5 1 | 1 4 1 2 | 8 9 | (-) 404 | -0.004292 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.004845 |
| 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | 0.004288 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004225 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007341 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004756 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.012580 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.016396 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011551 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004292 |
| 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | -0.004288 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.004845 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.007298 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.016107 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.018572 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004515 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.011193 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.018460 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.005716 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.009431 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004604 |
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | 0.005407 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005407 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | -0.005407 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | 0.004921 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005558 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.004992 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004168 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.017663 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009078 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.004921 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.005558 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004088 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004076 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | 0.004992 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | -0.004168 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | 0.017663 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | -0.009078 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | 0.004088 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | -0.004076 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | 0.006817 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006817 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.004516 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.004742 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.004586 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.004900 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.006808 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.007933 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.008501 |
| 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | -0.004118 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.007711 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.004516 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.004900 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007711 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006808 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.007933 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.008501 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.004742 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004586 |
| 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | 0.004118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.004067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0047 %
Double Excitation Contribution (+/-): 1.4526 % / 98.5427 %
||T1||/||T2|| : 0.0068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004477 |
| 2 3 | 2 1 | 7 | | -0.001844 |
| 3 2 | 1 1 | 4 | | 0.004477 |
| 3 2 | 2 1 | 5 | | 0.001844 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.714704 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.617994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.001369
Printed all double excitations greater than 0.199995
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8544432259 23.2505829044
2 0.9481937377 25.8016641025
3 0.9484200339 25.8078219349
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.105421938047300
@@ 5 2 -106.011671426187732
@@ 5 3 -106.011445130005072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8890 %
Double Excitation Contribution : 4.1110 %
||T1||/||T2|| : 4.8296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.423000 |
| 5 1 | 1 3 | 13 | | 0.870866 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.082252 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.092752 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | -0.040712 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.045887 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.045448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195846
Printed all double excitations greater than 0.040551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4653 %
Double Excitation Contribution : 4.5347 %
||T1||/||T2|| : 4.5883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.883049 |
| 5 1 | 1 3 | 13 | | 0.393235 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.063470 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.043646 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.063470 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.043646 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.088316 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.051766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.042590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4907 %
Double Excitation Contribution : 3.5093 %
||T1||/||T2|| : 5.2437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.686499 |
| 7 3 | 1 1 | 22 | | -0.686499 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.066400 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.066400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196459
Printed all double excitations greater than 0.037466
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7769621150 21.1422146288
2 0.8794299982 23.9305075657
3 0.9157485762 24.9187863463
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.182903048869463
@@ 5 2 -106.080435165747119
@@ 5 3 -106.044116587719259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4459 %
Double Excitation Contribution (+/-): 0.1027 % / 0.4514 %
||T1||/||T2|| : 13.3970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.564935 |
| 5 1 | 1 3 | 13 | | 0.782095 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.016774 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.014998 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.014998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3464 %
Double Excitation Contribution (+/-): 0.1644 % / 0.4892 %
||T1||/||T2|| : 12.3292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.678776 |
| 7 3 | 1 1 | 22 | | 0.678776 |
+-----------------------------------------------------------------------------+
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004458 |
| 6 2 2 2 | 3 2 1 1 | 21 17 | (+) 565 | -0.003272 |
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.004327 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.005260 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003926 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.009917 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.015409 |
| 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | -0.004174 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.004047 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.005359 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013285 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.010460 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.014537 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.006317 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005245 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.004276 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004745 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003993 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003398 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007790 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003556 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004458 |
| 5 5 1 5 | 6 1 2 1 | 12 20 | (+) 658 | -0.003272 |
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | 0.004327 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.005260 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003926 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.009917 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.015409 |
| 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.004174 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003993 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003398 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007790 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003574 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.004047 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.005359 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.011297 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.010460 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004591 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003556 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006491 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013285 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.014537 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.006317 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005245 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.004276 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.004745 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003386 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003386 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005065 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005065 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011612 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011612 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003915 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003915 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.007012 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.007323 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003574 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003326 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003612 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004847 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004461 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004100 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.005414 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004150 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007213 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007213 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.004942 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | 0.003892 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003235 |
| 5 1 2 2 | 4 1 1 1 | 13 7 | (-) 1187 | -0.003940 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004462 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005839 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.008518 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009052 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004557 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.006548 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004099 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008632 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003997 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.008632 |
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003997 |
| 5 6 2 5 | 2 2 1 2 | 11 17 | (+) 1385 | -0.003544 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.006673 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005366 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011612 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011612 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003915 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.007012 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.007323 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003574 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003326 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003612 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007213 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004847 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004461 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004100 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.005414 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004150 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003915 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007213 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.004942 |
| 5 4 3 2 | 4 1 1 1 | 14 7 | (-) 1548 | -0.003940 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | 0.003892 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003235 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.008518 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009052 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.004099 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004462 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005839 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.008632 |
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003997 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.004557 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.006548 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.006673 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008632 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003997 |
| 5 7 3 5 | 2 2 1 2 | 12 17 | (+) 1746 | -0.003544 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005366 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.005260 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.005260 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.011297 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003574 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004591 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.003234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3520 %
Double Excitation Contribution (+/-): 0.1364 % / 0.5116 %
||T1||/||T2|| : 12.3822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.689491 |
| 7 3 | 1 1 | 22 | | -0.689491 |
+-----------------------------------------------------------------------------+
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004201 |
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.005041 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.005346 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.004011 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.010132 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.015581 |
| 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | -0.003358 |
| 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | 0.004241 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.004170 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.005545 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013722 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.013834 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.008388 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.013938 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.006422 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005889 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005942 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004955 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003852 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004322 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.003930 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006270 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003522 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.005002 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005525 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004201 |
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | -0.005041 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.005346 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.004011 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.010132 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.015581 |
| 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | 0.003358 |
| 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | -0.004241 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003852 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004322 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.003930 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006270 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004105 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.005002 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.004170 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.005545 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008557 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.013834 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003612 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005525 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003522 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.008388 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013722 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.013938 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.006422 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.005889 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005942 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004955 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.004848 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.004848 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004405 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004405 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011878 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.008125 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003851 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.007151 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.007863 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003782 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003422 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003896 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004617 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004182 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.005166 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004277 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.006839 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.004777 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.005104 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003275 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.003419 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004856 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004405 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005759 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.009764 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.007285 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003510 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005342 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004058 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008315 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003586 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003290 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003503 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005232 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.008125 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011878 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003851 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.007151 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.007863 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003782 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003422 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.003896 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004617 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004182 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.005166 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004277 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.006839 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | -0.004777 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | 0.005104 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.003419 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003275 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004856 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003503 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.009764 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.007285 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004058 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.004405 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.005759 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003510 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005342 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.008315 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | 0.003586 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003290 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005232 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004731 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.007149 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004807 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006266 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004731 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.007149 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004807 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008557 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004105 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003612 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.003220
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6690963173 18.2070369629
2 0.8496181498 23.1192859053
3 1.1892232309 32.3604102483
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.290768846629533
@@ 6 2 -106.110247014131630
@@ 6 3 -105.770641932974627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2135 %
Double Excitation Contribution : 3.7865 %
||T1||/||T2|| : 5.0408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.967752 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.046958 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.082611 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.054883 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.041793 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.055154 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.040028 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.041592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4823 %
Double Excitation Contribution : 3.5177 %
||T1||/||T2|| : 5.2371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.977610 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.041033 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.053302 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.054491 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.041506 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.065692 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.045729 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.051209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196451
Printed all double excitations greater than 0.037511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2453 %
Double Excitation Contribution : 4.7547 %
||T1||/||T2|| : 4.4757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.971002 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.056788 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.055173 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.076399 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.052960 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.045268 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.092127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195187
Printed all double excitations greater than 0.043611
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6087599420 16.5652006724
2 0.8376283344 22.7930264326
3 1.1753834844 31.9838115880
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.351105221942248
@@ 6 2 -106.122236829501560
@@ 6 3 -105.784481679507678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1599 %
Double Excitation Contribution (+/-): 0.1695 % / 0.6706 %
||T1||/||T2|| : 10.8644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.975721 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.019962 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.028996 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022007 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0927 %
Double Excitation Contribution (+/-): 0.1414 % / 0.7659 %
||T1||/||T2|| : 10.4507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.987516 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.020737 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.028030 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.027574 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.020827 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.019297 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.030335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6733 %
Double Excitation Contribution (+/-): 0.2495 % / 1.0772 %
||T1||/||T2|| : 8.6242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.984196 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.023551 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.031852 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.024790 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.040094 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.027971 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.023116 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.033341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023036
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6690963173 18.2070369629
2 0.8496181498 23.1192859053
3 1.1892232309 32.3604102483
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.290768846629518
@@ 7 2 -106.110247014131630
@@ 7 3 -105.770641932974598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2135 %
Double Excitation Contribution : 3.7865 %
||T1||/||T2|| : 5.0408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.967752 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.041793 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.082611 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.054883 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.046958 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.055154 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.040028 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.041592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4823 %
Double Excitation Contribution : 3.5177 %
||T1||/||T2|| : 5.2371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.977610 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.041506 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.053302 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.054491 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.041033 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.065692 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.045729 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.051209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196451
Printed all double excitations greater than 0.037511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2453 %
Double Excitation Contribution : 4.7547 %
||T1||/||T2|| : 4.4757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.971002 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.056788 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.055173 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.076399 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.045268 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.052960 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.092127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195187
Printed all double excitations greater than 0.043611
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6087599420 16.5652006724
2 0.8376283344 22.7930264326
3 1.1753834844 31.9838115880
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.351105221942248
@@ 7 2 -106.122236829501560
@@ 7 3 -105.784481679507650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1599 %
Double Excitation Contribution (+/-): 0.1695 % / 0.6706 %
||T1||/||T2|| : 10.8644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.975721 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022007 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.028996 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.019962 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0927 %
Double Excitation Contribution (+/-): 0.1414 % / 0.7659 %
||T1||/||T2|| : 10.4507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.987516 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.020827 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.028030 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.027574 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.020737 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.019297 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.030335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6733 %
Double Excitation Contribution (+/-): 0.2495 % / 1.0772 %
||T1||/||T2|| : 8.6242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.984196 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.023551 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.031852 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.024790 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.040094 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.023116 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.027971 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.033341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023036
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9481264088 25.7998319903
2 0.9484200334 25.8078219213
3 1.4372726059 39.1101770925
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.011738755075939
@@ 8 2 -106.011445130503049
@@ 8 3 -105.522592558044195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6679 %
Double Excitation Contribution : 2.3321 %
||T1||/||T2|| : 6.4714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.688677 |
| 7 2 | 1 1 | 4 | | -0.688677 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.031821 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.032173 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.032173 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.031821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4907 %
Double Excitation Contribution : 3.5093 %
||T1||/||T2|| : 5.2436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.686499 |
| 7 2 | 1 1 | 4 | | 0.686499 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.066400 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.066400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196459
Printed all double excitations greater than 0.037466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0141 %
Double Excitation Contribution : 99.9859 %
||T1||/||T2|| : 0.0119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.005076 |
| 6 3 | 2 1 | 8 | | 0.006678 |
| 7 2 | 1 1 | 4 | | -0.005076 |
| 7 2 | 2 1 | 5 | | -0.006678 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.342836 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.461532 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.372070 |
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.342836 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.461532 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.372069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.002373
Printed all double excitations greater than 0.199986
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9157480900 24.9187731156
2 0.9422039654 25.6386741078
3 1.2882140659 35.0540878915
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.044117073940640
@@ 8 2 -106.017661198464012
@@ 8 3 -105.671651098019197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3520 %
Double Excitation Contribution (+/-): 0.1365 % / 0.5116 %
||T1||/||T2|| : 12.3821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.689490 |
| 7 2 | 1 1 | 4 | | 0.689490 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.005346 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.004372 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004005 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005042 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004005 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005346 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.008556 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.004372 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004105 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003612 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005042 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004405 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004405 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.004849 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.004849 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011878 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.008125 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.007152 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.007863 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003782 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003423 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003896 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006840 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.004617 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004183 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.005167 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004277 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003850 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004777 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.005103 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003275 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004856 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003503 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003419 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004405 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005759 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.009768 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.007283 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003508 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005340 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | -0.004058 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008315 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003586 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003290 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005231 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.008125 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011878 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003850 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.007152 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.007863 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003782 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003423 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003896 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004617 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004183 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.005167 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004277 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006840 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004777 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.005103 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003419 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003275 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.009768 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.007283 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | -0.004058 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008315 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003586 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003508 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005340 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004856 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004405 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005759 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003503 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003290 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005231 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.005041 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004732 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007148 |
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.004011 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.012305 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003750 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006266 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003851 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.004321 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.010135 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.015581 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003359 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.004239 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.003930 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.006270 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004808 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.004170 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.005546 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.013938 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005941 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.004956 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004201 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.015249 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005437 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.006422 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005890 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.005550 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004808 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.004170 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.005546 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004201 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.005041 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.008556 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.012305 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003750 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.015249 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004732 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007148 |
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.004011 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005437 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.010135 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.015581 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.003359 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.004239 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.013938 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004105 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.005550 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003612 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005941 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.004956 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.006422 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005890 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006266 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003851 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.004321 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.003930 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.006270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.003220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9269 %
Double Excitation Contribution (+/-): 0.1721 % / 0.9009 %
||T1||/||T2|| : 9.6017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.692517 |
| 7 2 | 1 1 | 4 | | -0.692517 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.034944 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.034944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4857 %
Double Excitation Contribution (+/-): 0.5769 % / 96.9374 %
||T1||/||T2|| : 0.1597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.134038 |
| 8 1 | 1 3 | 3 | | -0.082001 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.663648 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.663648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.031532
Printed all double excitations greater than 0.197499
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -106.9598651639055618
Iter. 1: Coupled cluster CC3 energy : -106.9637239648519085
Iter. 2: Coupled cluster CC3 energy : -106.9638891428735405
Iter. 3: Coupled cluster CC3 energy : -106.9639521662011248
Iter. 4: Coupled cluster CC3 energy : -106.9639539273336624
Iter. 5: Coupled cluster CC3 energy : -106.9639534390579314
Iter. 6: Coupled cluster CC3 energy : -106.9639534800474365
Iter. 7: Coupled cluster CC3 energy : -106.9639534792942328
CC3 energy converged to within 0.10D-07 is -106.963953479294
Final 2-norm of the CC vector function: 5.99041975D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7278807944
Total RSTAR energy: -106.9598651639
Total CC3 energy: -106.9639534793
+--------------------------------------------+
! 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: 1995
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= 1.084542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8710987751 23.7038034541
2 0.9658868988 26.2831195071
3 1.0843079336 29.5055197826
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.092854704194849
@@ 1 2 -105.998066580477030
@@ 1 3 -105.879645545713728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7679 %
Double Excitation Contribution : 4.2321 %
||T1||/||T2|| : 4.7570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.942056 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.068445 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.045753 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.068874 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.054422 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.042053 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.054422 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.042053 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.048225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.195722
Printed all double excitations greater than 0.041144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9261 %
Double Excitation Contribution : 5.0739 %
||T1||/||T2|| : 4.3254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.930360 |
| 5 5 | 1 2 | 26 | | 0.209945 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.064013 |
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.050448 |
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.052985 |
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.058156 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.069210 |
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.047658 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.069210 |
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.047658 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.055454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9271 %
Double Excitation Contribution : 5.0729 %
||T1||/||T2|| : 4.3258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.954127 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.065932 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.065932 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.062592 |
| 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.045844 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.062592 |
| 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.045844 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.055557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194861
Printed all double excitations greater than 0.045046
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= 1.084308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.871099 23.703798
2 0.965887 26.283115
3 1.084308 29.505516
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 -105.879645692469396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7679 %
Double Excitation Contribution : 4.2321 %
||T1||/||T2|| : 4.7570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.942056 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.068445 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.045753 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.068874 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.054422 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.042053 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.054422 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.042053 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.048225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.195722
Printed all double excitations greater than 0.041144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9262 %
Double Excitation Contribution : 5.0738 %
||T1||/||T2|| : 4.3254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.930360 |
| 5 5 | 1 2 | 26 | | 0.209944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.064013 |
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.050448 |
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.052985 |
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.058156 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.069210 |
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.047658 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.069210 |
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.047658 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.055454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9271 %
Double Excitation Contribution : 5.0729 %
||T1||/||T2|| : 4.3258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.954127 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.065932 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.065932 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.062592 |
| 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.045844 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.062592 |
| 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.045844 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.055557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194861
Printed all double excitations greater than 0.045046
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= 0.965887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.871058 23.702691
2 0.965882 26.283000
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.998070984776632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7862 %
Double Excitation Contribution : 4.2138 %
||T1||/||T2|| : 4.7677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.942126 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.068312 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.045652 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.068630 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.054193 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.041992 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.054193 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.041992 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.048121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.195741
Printed all double excitations greater than 0.041055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9540 %
Double Excitation Contribution : 5.0460 %
||T1||/||T2|| : 4.3379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.930499 |
| 5 5 | 1 2 | 26 | | 0.210057 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.063833 |
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.050296 |
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.052788 |
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.058009 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.068965 |
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.047602 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.068965 |
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.047602 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.055325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194889
Printed all double excitations greater than 0.044927
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.871058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.871029 23.701895
Converged root to diff. 0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.092924824988373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7999 %
Double Excitation Contribution : 4.2001 %
||T1||/||T2|| : 4.7759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.942214 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.068207 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.045583 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.068444 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.054023 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.041948 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.054023 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.041948 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.048049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.195755
Printed all double excitations greater than 0.040988
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
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= 1.005315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7686316433 20.9155309617
2 0.9472760809 25.7766933900
3 1.0058704692 27.3711278021
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.195321835996481
@@ 1 2 -106.016677398404241
@@ 1 3 -105.958083010122564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3781 %
Double Excitation Contribution (+/-): 0.1462 % / 0.4757 %
||T1||/||T2|| : 12.6411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.468715 |
| 5 5 | 1 2 | 26 | | 0.856372 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.019897 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017120 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.016987 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.016987 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.018573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2246 %
Double Excitation Contribution (+/-): 0.3924 % / 1.3830 %
||T1||/||T2|| : 7.4382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.874160 |
| 5 5 | 1 2 | 26 | | 0.463409 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.049414 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.028850 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.028850 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.035107 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.035107 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.028914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198217
Printed all double excitations greater than 0.026649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4917 %
Double Excitation Contribution (+/-): 0.4327 % / 1.0756 %
||T1||/||T2|| : 8.0808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.947701 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.026366 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.026619 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.026366 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.026619 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.024698 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.031272 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.031272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024563
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= 1.005870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.768632 20.915542
2 0.947277 25.776724
3 1.005871 27.371149
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.958082242646384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3781 %
Double Excitation Contribution (+/-): 0.1462 % / 0.4757 %
||T1||/||T2|| : 12.6411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.468716 |
| 5 5 | 1 2 | 26 | | 0.856371 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.019897 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017120 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.016987 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.016987 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.018573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2246 %
Double Excitation Contribution (+/-): 0.3924 % / 1.3830 %
||T1||/||T2|| : 7.4382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.874159 |
| 5 5 | 1 2 | 26 | | 0.463410 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.049414 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.028850 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.028850 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.035107 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.035107 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.028914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198217
Printed all double excitations greater than 0.026649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4917 %
Double Excitation Contribution (+/-): 0.4327 % / 1.0756 %
||T1||/||T2|| : 8.0808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.947701 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.026366 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.026619 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.026366 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.026619 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.024698 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.031272 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.031272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024563
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= 0.947277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.768611 20.914964
2 0.947269 25.776499
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.016684530128586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3791 %
Double Excitation Contribution (+/-): 0.1459 % / 0.4751 %
||T1||/||T2|| : 12.6509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.468725 |
| 5 5 | 1 2 | 26 | | 0.856377 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.019872 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017098 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.016964 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.016964 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.018552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2296 %
Double Excitation Contribution (+/-): 0.3911 % / 1.3793 %
||T1||/||T2|| : 7.4488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.874192 |
| 5 5 | 1 2 | 26 | | 0.463402 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.049338 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.028788 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.028788 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.035051 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.035051 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.028874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198222
Printed all double excitations greater than 0.026611
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.768611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.768557 20.913508
Converged root to diff. 0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.195396179768679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3822 %
Double Excitation Contribution (+/-): 0.1449 % / 0.4729 %
||T1||/||T2|| : 12.6834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.468693 |
| 5 5 | 1 2 | 26 | | 0.856427 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.019771 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017029 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.016890 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.016890 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.018490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015720
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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= 1.251175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6887936944 18.7430298587
2 0.8772567182 23.8713696092
3 1.2496564559 34.0048819506
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.275159784932058
@@ 2 2 -106.086696761113615
@@ 2 3 -105.714297023443265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6214 %
Double Excitation Contribution : 4.3786 %
||T1||/||T2|| : 4.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.970425 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.044379 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.096690 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.050890 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.065503 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.046003 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.058711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195572
Printed all double excitations greater than 0.041850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6202 %
Double Excitation Contribution : 4.3798 %
||T1||/||T2|| : 4.6725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.973330 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.046062 |
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.081622 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.045138 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.049117 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.059629 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.043911 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.062336 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.044528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195571
Printed all double excitations greater than 0.041856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4735 %
Double Excitation Contribution : 5.5265 %
||T1||/||T2|| : 4.1346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.964028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.060098 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.049122 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.090285 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.079700 |
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.048124 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.067109 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.067941 |
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.054563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.194395
Printed all double excitations greater than 0.047017
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= 1.249656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.688793 18.743016
2 0.877256 23.871344
3 1.249657 34.004891
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 -105.714296689968066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6214 %
Double Excitation Contribution : 4.3786 %
||T1||/||T2|| : 4.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.970425 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.044379 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.096690 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.050890 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.065503 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.046003 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.058711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195572
Printed all double excitations greater than 0.041850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6202 %
Double Excitation Contribution : 4.3798 %
||T1||/||T2|| : 4.6725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.973330 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.046062 |
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.081622 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.045138 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.049117 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.059629 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.043911 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.062336 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.044528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195571
Printed all double excitations greater than 0.041856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4735 %
Double Excitation Contribution : 5.5265 %
||T1||/||T2|| : 4.1346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.964028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.060098 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.049122 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.090285 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.079700 |
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.048124 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.067109 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.067941 |
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.054563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.194395
Printed all double excitations greater than 0.047017
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= 0.877256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.688752 18.741907
2 0.877149 23.868427
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= 0.877149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.688752 18.741906
2 0.877149 23.868426
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.086804954894646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6766 %
Double Excitation Contribution : 4.3234 %
||T1||/||T2|| : 4.7043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.970731 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.043989 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.095713 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.050740 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.064737 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.045841 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.058247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195629
Printed all double excitations greater than 0.041585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6808 %
Double Excitation Contribution : 4.3192 %
||T1||/||T2|| : 4.7066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.973656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.045563 |
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.080895 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.044673 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048749 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.059068 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.043768 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.061692 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.044367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195633
Printed all double excitations greater than 0.041565
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.688752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.688738 18.741525
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.275215094279545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7002 %
Double Excitation Contribution : 4.2998 %
||T1||/||T2|| : 4.7177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.970861 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.043821 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.095299 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.050671 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.064418 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.045768 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.058049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195653
Printed all double excitations greater than 0.041472
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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= 1.236465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5883285311 16.0092337004
2 0.8506354317 23.1469675536
3 1.2354021924 33.6170037104
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.375624948231902
@@ 2 2 -106.113318047632163
@@ 2 3 -105.728551286923576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1577 %
Double Excitation Contribution (+/-): 0.1483 % / 0.6940 %
||T1||/||T2|| : 10.8499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.978842 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.018630 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020589 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.031333 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.022793 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7994 %
Double Excitation Contribution (+/-): 0.2473 % / 0.9533 %
||T1||/||T2|| : 9.0716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.986022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.022943 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028200 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.031653 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.031380 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.022078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5860 %
Double Excitation Contribution (+/-): 0.2029 % / 1.2111 %
||T1||/||T2|| : 8.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.980177 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.028408 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.025148 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.035164 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.043680 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.040138 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.026330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023782
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= 1.235402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588328 16.009210
2 0.850634 23.146931
3 1.235401 33.616980
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.728552175918239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1577 %
Double Excitation Contribution (+/-): 0.1483 % / 0.6940 %
||T1||/||T2|| : 10.8499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.978842 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.018630 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020589 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.031333 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.022793 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7994 %
Double Excitation Contribution (+/-): 0.2473 % / 0.9533 %
||T1||/||T2|| : 9.0716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.986022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.022943 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028200 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.031653 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.031380 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.022078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5860 %
Double Excitation Contribution (+/-): 0.2029 % / 1.2111 %
||T1||/||T2|| : 8.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.980177 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.028408 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.025148 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.035164 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.043680 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.040138 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.026330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023782
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= 0.850634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588258 16.007318
2 0.850544 23.144488
Converged root to diff. 0.000090 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.113409173588991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1671 %
Double Excitation Contribution (+/-): 0.1466 % / 0.6863 %
||T1||/||T2|| : 10.9113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.978921 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.018441 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020529 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.031014 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.022720 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8166 %
Double Excitation Contribution (+/-): 0.2434 % / 0.9401 %
||T1||/||T2|| : 9.1378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.986103 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.022669 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028021 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.031366 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | (-) 1352 | 0.021792 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.031067 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.022007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021757
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588227 16.006480
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.375726154603569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1724 %
Double Excitation Contribution (+/-): 0.1457 % / 0.6818 %
||T1||/||T2|| : 10.9471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.978972 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.018346 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020496 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.030823 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.022673 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018194
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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= 1.251175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6887936944 18.7430298587
2 0.8772567182 23.8713696092
3 1.2496564559 34.0048819506
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.275159784932058
@@ 3 2 -106.086696761113629
@@ 3 3 -105.714297023443265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6214 %
Double Excitation Contribution : 4.3786 %
||T1||/||T2|| : 4.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.970425 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.044379 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.065503 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.046003 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.096690 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.050890 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.058711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195572
Printed all double excitations greater than 0.041850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6202 %
Double Excitation Contribution : 4.3798 %
||T1||/||T2|| : 4.6725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.973330 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.046062 |
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.081622 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.045138 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.049117 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.062336 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.044528 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.059629 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.043911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195571
Printed all double excitations greater than 0.041856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4735 %
Double Excitation Contribution : 5.5265 %
||T1||/||T2|| : 4.1346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.964028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.060098 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.090285 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.079700 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.049122 |
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.048124 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.067109 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.067941 |
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.054563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.194395
Printed all double excitations greater than 0.047017
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= 1.249656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.688793 18.743016
2 0.877256 23.871344
3 1.249657 34.004891
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 -105.714296689968066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6214 %
Double Excitation Contribution : 4.3786 %
||T1||/||T2|| : 4.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.970425 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.044379 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.065503 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.046003 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.096690 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.050890 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.058711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195572
Printed all double excitations greater than 0.041850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6202 %
Double Excitation Contribution : 4.3798 %
||T1||/||T2|| : 4.6725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.973330 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.046062 |
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.081622 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.045138 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.049117 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.062336 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.044528 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.059629 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.043911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195571
Printed all double excitations greater than 0.041856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4735 %
Double Excitation Contribution : 5.5265 %
||T1||/||T2|| : 4.1346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.964028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.060098 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.090285 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.079700 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.049122 |
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.048124 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.067109 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.067941 |
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.054563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.194395
Printed all double excitations greater than 0.047017
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= 0.877256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.688752 18.741907
2 0.877149 23.868427
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= 0.877149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.688752 18.741906
2 0.877149 23.868426
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.086804954894660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6766 %
Double Excitation Contribution : 4.3234 %
||T1||/||T2|| : 4.7043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.970731 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.043989 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.064737 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.045841 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.095713 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.050740 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.058247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195629
Printed all double excitations greater than 0.041585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6808 %
Double Excitation Contribution : 4.3192 %
||T1||/||T2|| : 4.7066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.973656 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.045563 |
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.080895 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.044673 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048749 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.061692 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.044367 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.059068 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.043768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195633
Printed all double excitations greater than 0.041565
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.688752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.688738 18.741525
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.275215094279545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7002 %
Double Excitation Contribution : 4.2998 %
||T1||/||T2|| : 4.7177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.970861 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.043821 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.064418 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.045768 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.095299 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.050671 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.058049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195653
Printed all double excitations greater than 0.041472
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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= 1.236465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5883285311 16.0092337004
2 0.8506354317 23.1469675536
3 1.2354021924 33.6170037104
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.375624948231902
@@ 3 2 -106.113318047632177
@@ 3 3 -105.728551286923562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1577 %
Double Excitation Contribution (+/-): 0.1483 % / 0.6940 %
||T1||/||T2|| : 10.8499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.978842 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.018630 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.031333 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.022793 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020589 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7994 %
Double Excitation Contribution (+/-): 0.2473 % / 0.9533 %
||T1||/||T2|| : 9.0716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.986022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.022943 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028200 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.031380 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.022078 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.031653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5860 %
Double Excitation Contribution (+/-): 0.2029 % / 1.2111 %
||T1||/||T2|| : 8.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.980177 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.028408 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.035164 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.043680 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.025148 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.040138 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.026330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023782
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= 1.235402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588328 16.009210
2 0.850634 23.146931
3 1.235401 33.616980
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.728552175918225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1577 %
Double Excitation Contribution (+/-): 0.1483 % / 0.6940 %
||T1||/||T2|| : 10.8499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.978842 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.018630 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.031333 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.022793 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020589 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7994 %
Double Excitation Contribution (+/-): 0.2473 % / 0.9533 %
||T1||/||T2|| : 9.0716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.986022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.022943 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028200 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.031380 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.022078 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.031653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5860 %
Double Excitation Contribution (+/-): 0.2029 % / 1.2111 %
||T1||/||T2|| : 8.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.980177 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.028408 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.035164 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.043680 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.025148 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.040138 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.026330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023782
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= 0.850634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588258 16.007318
2 0.850544 23.144488
Converged root to diff. 0.000090 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.113409173589005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1671 %
Double Excitation Contribution (+/-): 0.1466 % / 0.6863 %
||T1||/||T2|| : 10.9113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.978921 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.018441 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.031014 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.022720 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020529 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8166 %
Double Excitation Contribution (+/-): 0.2434 % / 0.9401 %
||T1||/||T2|| : 9.1378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.986103 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.022669 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028021 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.031067 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.022007 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.031366 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | (-) 1355 | 0.021792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021757
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588227 16.006480
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.375726154603569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1724 %
Double Excitation Contribution (+/-): 0.1457 % / 0.6818 %
||T1||/||T2|| : 10.9471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.978972 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.018346 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.030823 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.022673 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020496 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018194
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
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= 1.293304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1604993077 31.5787925366
2 1.1651587686 31.7055829179
3 1.2205784317 33.2136286646
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.803454171616920
@@ 4 2 -105.798794710696512
@@ 4 3 -105.743375047550586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1516 %
Double Excitation Contribution : 3.8484 %
||T1||/||T2|| : 4.9985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693354 |
| 3 2 | 1 1 | 4 | | 0.693354 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042937 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.041352 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.041352 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196114
Printed all double excitations greater than 0.039235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9643 %
Double Excitation Contribution : 4.0357 %
||T1||/||T2|| : 4.8764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.692690 |
| 3 2 | 1 1 | 4 | | -0.692690 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | -0.042538 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.042538 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.043609 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | -0.043609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195923
Printed all double excitations greater than 0.040178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4424 %
Double Excitation Contribution : 99.5576 %
||T1||/||T2|| : 0.0667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.052255 |
| 8 5 | 1 2 | 9 | | 0.039741 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.717411 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.633275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.013302
Printed all double excitations greater than 0.199557
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= 1.220578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.160520 31.579359
2 1.165180 31.706151
3 1.222005 33.252442
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= 1.222005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.160520 31.579357
2 1.165180 31.706149
3 1.221977 33.251695
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.741976127949428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1641 %
Double Excitation Contribution : 3.8359 %
||T1||/||T2|| : 5.0070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693399 |
| 3 2 | 1 1 | 4 | | 0.693399 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042878 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.041291 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.041291 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196127
Printed all double excitations greater than 0.039171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9786 %
Double Excitation Contribution : 4.0214 %
||T1||/||T2|| : 4.8854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.692742 |
| 3 2 | 1 1 | 4 | | -0.692742 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | -0.042348 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.042348 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.043426 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | -0.043426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195937
Printed all double excitations greater than 0.040107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4444 %
Double Excitation Contribution : 99.5556 %
||T1||/||T2|| : 0.0668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.052422 |
| 8 5 | 1 2 | 9 | | 0.039818 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.717548 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.632873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.013333
Printed all double excitations greater than 0.199555
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= 1.165180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.160536 31.579790
2 1.165196 31.706584
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.798757912565478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1729 %
Double Excitation Contribution : 3.8271 %
||T1||/||T2|| : 5.0130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693431 |
| 3 2 | 1 1 | 4 | | 0.693431 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042833 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.041244 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.041244 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196136
Printed all double excitations greater than 0.039126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9891 %
Double Excitation Contribution : 4.0109 %
||T1||/||T2|| : 4.8921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.692780 |
| 3 2 | 1 1 | 4 | | -0.692780 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | -0.042217 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.042217 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.043276 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | -0.043276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195948
Printed all double excitations greater than 0.040054
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.160536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.160536 31.579796
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 -105.803417313362203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1729 %
Double Excitation Contribution : 3.8271 %
||T1||/||T2|| : 5.0130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693431 |
| 3 2 | 1 1 | 4 | | 0.693431 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042833 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.041244 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.041244 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196136
Printed all double excitations greater than 0.039126
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
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= 1.265810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1408105603 31.0430344666
2 1.1667354388 31.7484862964
3 1.1926629484 32.4540097212
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.823142919013108
@@ 4 2 -105.797218040501349
@@ 4 3 -105.771290530919245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9129 %
Double Excitation Contribution (+/-): 0.1949 % / 0.8922 %
||T1||/||T2|| : 9.5387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703167 |
| 3 2 | 1 1 | 4 | | 0.703167 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004224 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004666 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004224 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.004898 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004666 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.004898 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.004869 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.009216 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.006161 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011857 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007996 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004629 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.007517 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.012442 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.004629 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.009129 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.018669 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.008530 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.006161 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011857 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004629 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.004869 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007996 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.009216 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004259 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007181 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004259 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008773 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007181 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005929 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.012341 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.015573 |
| 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | 0.004233 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.007517 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.012442 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.018669 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004629 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.009129 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008530 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.005929 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012341 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.015573 |
| 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | -0.004233 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.007051 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004220 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007601 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004728 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017416 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004464 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015639 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.012905 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.020142 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.006145 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.009789 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.014461 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.018077 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004620 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005440 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.012467 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004357 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005192 |
| 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.004321 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004220 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007601 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004728 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.014461 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.018077 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012467 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004357 |
| 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | -0.004321 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005192 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.007051 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.015639 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.017416 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004464 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.012905 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.020142 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.006145 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.009789 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004620 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005440 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.005237 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.005444 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005289 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004682 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020263 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009988 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.005237 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.005444 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004394 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004489 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005289 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004682 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020263 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009988 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004489 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004394 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006477 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006477 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.004331 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.005241 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.004504 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.005876 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.004208 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006233 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.007755 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.006706 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.008490 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.005876 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004208 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008490 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.004331 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006233 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.007755 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.006706 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.005241 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.004171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7728 %
Double Excitation Contribution (+/-): 0.2056 % / 1.0216 %
||T1||/||T2|| : 8.9715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702752 |
| 3 2 | 1 1 | 4 | | -0.702752 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | 0.009567 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | -0.007812 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | 0.004765 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | -0.008680 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | -0.007812 |
| 3 2 1 1 | 1 1 3 3 | 5 5 | (-) 77 | -0.006109 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | 0.005123 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004765 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005123 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.005083 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | -0.009480 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | 0.009480 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | 0.008517 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | -0.008662 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | 0.013881 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | 0.004709 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | -0.009494 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | 0.020312 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | -0.008775 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.009480 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005083 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.008517 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.009480 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.004584 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | -0.004906 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | -0.006023 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.004906 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004906 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.004906 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.006228 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.013659 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.017034 |
| 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | 0.004677 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.008662 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.013881 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.020312 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004709 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.009494 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008775 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.006228 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.013659 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.017034 |
| 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | 0.004677 |
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.007237 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | 0.007652 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | -0.007443 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | -0.007652 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | 0.004767 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.019949 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | -0.004500 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.017331 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | -0.012606 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | 0.020163 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005968 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.009668 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | -0.007652 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.014201 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.018023 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | -0.004719 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | -0.005547 |
| 2 1 3 1 | 1 4 1 2 | 6 9 | (-) 402 | 0.004467 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | -0.012316 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | -0.004467 |
| 8 1 5 1 | 1 4 1 2 | 8 9 | (-) 404 | -0.004467 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005309 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007652 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004767 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.014201 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.018023 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012316 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004467 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005309 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.007443 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.017331 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.019949 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004500 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.012606 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.020163 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.005968 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.009668 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004719 |
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | 0.005547 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005547 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | -0.005547 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | 0.005539 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005794 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005128 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004453 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.021658 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.010332 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.005539 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.005794 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004576 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | 0.005128 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | -0.004453 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | 0.021658 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | -0.010332 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | 0.004576 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | 0.006768 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006768 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.005327 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.004915 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.004558 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.005649 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.007230 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.008417 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.008698 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008618 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.005327 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.005649 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008618 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007230 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.008417 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.008698 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.004915 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.004431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0112 %
Double Excitation Contribution (+/-): 1.2668 % / 98.7220 %
||T1||/||T2|| : 0.0106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.007378 |
| 3 2 | 1 1 | 4 | | 0.007378 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.710386 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.631685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.002117
Printed all double excitations greater than 0.199989
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= 1.192663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.140825 31.043419
2 1.166759 31.749135
3 1.194091 32.492859
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= 1.194091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.140826 31.043442
2 1.166760 31.749158
3 1.194063 32.492118
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.769890071712013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9166 %
Double Excitation Contribution (+/-): 0.1942 % / 0.8892 %
||T1||/||T2|| : 9.5550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703180 |
| 3 2 | 1 1 | 4 | | 0.703180 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004222 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004666 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004222 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.004900 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004666 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.004900 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.004860 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.009214 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.006159 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011853 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007978 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004629 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.007504 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.012429 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.004630 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.009127 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.018591 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.008512 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.006159 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011853 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004629 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.004860 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007978 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.009214 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004258 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007177 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004258 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008770 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007177 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005911 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.012310 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.015544 |
| 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | 0.004230 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.007504 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.012429 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.018591 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004630 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.009127 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008512 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.005911 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012310 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.015544 |
| 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | -0.004230 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.007047 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004219 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007597 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004729 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017382 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004464 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015610 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.012870 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.020102 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.006140 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.009785 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.014422 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.018039 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004619 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005437 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.012448 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004354 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005180 |
| 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.004321 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004219 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007597 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004729 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.014422 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.018039 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012448 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004354 |
| 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | -0.004321 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005180 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.007047 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.015610 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.017382 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004464 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.012870 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.020102 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.006140 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.009785 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004619 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005437 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.005227 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.005442 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005286 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004679 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020208 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009976 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.005227 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.005442 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004392 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004479 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005286 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004679 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020208 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009976 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004479 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004392 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006478 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006478 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.004324 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.005237 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.004503 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.005861 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.004205 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006225 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.007746 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.006704 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.008474 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.005861 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004205 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008474 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.004324 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006225 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.007746 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.006704 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.005237 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.004164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7776 %
Double Excitation Contribution (+/-): 0.2048 % / 1.0176 %
||T1||/||T2|| : 8.9891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702769 |
| 3 2 | 1 1 | 4 | | -0.702769 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | 0.009565 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | -0.007796 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | 0.004764 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | -0.008663 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | -0.007796 |
| 3 2 1 1 | 1 1 3 3 | 5 5 | (-) 77 | -0.006086 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | 0.005121 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004764 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005121 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.005074 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | -0.009478 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | 0.009478 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | 0.008497 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | -0.008651 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | 0.013869 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | 0.004709 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | -0.009491 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | 0.020241 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | -0.008757 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.009478 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005074 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.008497 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.009478 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.004575 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | -0.004905 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | -0.006016 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.004905 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004905 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.004905 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.006207 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.013631 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.017000 |
| 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | 0.004675 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.008651 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.013869 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.020241 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004709 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.009491 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008757 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.006207 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.013631 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.017000 |
| 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | 0.004675 |
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.007130 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | 0.007649 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | -0.007441 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | -0.007649 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | 0.004767 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.019915 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | -0.004499 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.017302 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | -0.012566 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | 0.020121 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005966 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.009667 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | -0.007649 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.014159 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.017983 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | -0.004717 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | -0.005544 |
| 2 1 3 1 | 1 4 1 2 | 6 9 | (-) 402 | 0.004463 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | -0.012296 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | -0.004463 |
| 8 1 5 1 | 1 4 1 2 | 8 9 | (-) 404 | -0.004463 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005302 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007649 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004767 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.014159 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.017983 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012296 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004463 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005302 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.007441 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.017302 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.019915 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004499 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.012566 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.020121 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.005966 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.009667 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004717 |
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | 0.005544 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005544 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | -0.005544 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | 0.005527 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005791 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005127 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004450 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.021547 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.010302 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.005527 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.005791 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004566 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | 0.005127 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | -0.004450 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | 0.021547 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | -0.010302 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | 0.004566 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | 0.006767 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006767 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.005310 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.004914 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.004558 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.005636 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.007224 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.008409 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.008694 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008600 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.005310 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.005636 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008600 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007224 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.008409 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.008694 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.004914 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.004423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0111 %
Double Excitation Contribution (+/-): 1.2716 % / 98.7173 %
||T1||/||T2|| : 0.0105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.007334 |
| 3 2 | 1 1 | 4 | | 0.007334 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.710528 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.631215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.002105
Printed all double excitations greater than 0.199989
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= 1.166760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.140831 31.043596
2 1.166743 31.748705
Converged root to diff. 0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.797210014990483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9179 %
Double Excitation Contribution (+/-): 0.1940 % / 0.8881 %
||T1||/||T2|| : 9.5612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703185 |
| 3 2 | 1 1 | 4 | | 0.703185 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004220 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004666 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004220 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.004900 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004666 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.004900 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.004857 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.009211 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.006158 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011850 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007972 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004629 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.007500 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.012426 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.004630 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.009126 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.018557 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.008503 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.006158 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011850 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004629 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.004857 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007972 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.009211 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004257 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007176 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004257 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008767 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007176 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005905 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.012299 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.015533 |
| 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | 0.004229 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.007500 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.012426 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.018557 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004630 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.009126 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008503 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.005905 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012299 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.015533 |
| 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | -0.004229 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.007046 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004217 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007596 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004728 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017374 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004464 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015603 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.012858 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.020088 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.006139 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.009783 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.014409 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.018027 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004618 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005436 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.012442 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004353 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005176 |
| 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.004321 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004217 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007596 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004728 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.014409 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.018027 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012442 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004353 |
| 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | -0.004321 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005176 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.007046 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.015603 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.017374 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004464 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.012858 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.020088 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.006139 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.009783 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004618 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005436 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.005223 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.005442 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005287 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004679 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020180 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009968 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.005223 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.005442 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004392 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004476 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005287 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004679 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020180 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009968 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004476 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004392 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006478 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006478 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.004320 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.005236 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.004503 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.005854 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.004204 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006223 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.007744 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.006704 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.008467 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.005854 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004204 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008467 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.004320 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006223 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.007744 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.006704 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.005236 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.004161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7776 %
Double Excitation Contribution (+/-): 0.2048 % / 1.0176 %
||T1||/||T2|| : 8.9891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702769 |
| 3 2 | 1 1 | 4 | | -0.702769 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | 0.009565 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | -0.007796 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | 0.004764 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | -0.008663 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | -0.007796 |
| 3 2 1 1 | 1 1 3 3 | 5 5 | (-) 77 | -0.006086 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | 0.005121 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004764 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005121 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.005074 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | -0.009478 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | 0.009478 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | 0.008497 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | -0.008651 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | 0.013869 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | 0.004709 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | -0.009491 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | 0.020241 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | -0.008757 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.009478 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005074 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.008497 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.009478 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.004575 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | -0.004905 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | -0.006016 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.004905 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004905 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.004905 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.006207 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.013631 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.017000 |
| 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | 0.004675 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.008651 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.013869 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.020241 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004709 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.009491 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008757 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.006207 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.013631 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.017000 |
| 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | 0.004675 |
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.007130 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | 0.007649 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | -0.007441 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | -0.007649 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | 0.004767 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.019915 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | -0.004499 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.017302 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | -0.012566 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | 0.020121 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005966 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.009667 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | -0.007649 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.014159 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.017983 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | -0.004717 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | -0.005544 |
| 2 1 3 1 | 1 4 1 2 | 6 9 | (-) 402 | 0.004463 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | -0.012296 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | -0.004463 |
| 8 1 5 1 | 1 4 1 2 | 8 9 | (-) 404 | -0.004463 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005302 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007649 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004767 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.014159 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.017983 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012296 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004463 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005302 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.007441 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.017302 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.019915 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004499 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.012566 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.020121 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.005966 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.009667 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004717 |
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | 0.005544 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005544 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | -0.005544 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | 0.005527 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005791 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005127 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004450 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.021547 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.010302 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.005527 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.005791 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004566 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | 0.005127 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | -0.004450 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | 0.021547 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | -0.010302 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | 0.004566 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | 0.006767 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006767 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.005310 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.004914 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.004558 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.005636 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.007224 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.008409 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.008694 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008600 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.005310 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.005636 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008600 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007224 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.008409 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.008694 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.004914 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.004423
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.140831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.140816 31.043175
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.823137759325320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9179 %
Double Excitation Contribution (+/-): 0.1940 % / 0.8881 %
||T1||/||T2|| : 9.5612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703185 |
| 3 2 | 1 1 | 4 | | 0.703185 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004220 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004666 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004220 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.004900 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004666 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.004900 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.004857 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.009211 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.006158 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011850 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007972 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004629 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.007500 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.012426 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.004630 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.009126 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.018557 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.008503 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.006158 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011850 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004629 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.004857 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007972 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.009211 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004257 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007176 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004257 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008767 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007176 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005905 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.012299 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.015533 |
| 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | 0.004229 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.007500 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.012426 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.018557 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004630 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.009126 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008503 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.005905 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012299 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.015533 |
| 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | -0.004229 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.007046 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004217 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007596 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004728 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017374 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004464 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015603 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.012858 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.020088 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.006139 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.009783 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.014409 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.018027 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004618 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005436 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.012442 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004353 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005176 |
| 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.004321 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004217 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007596 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004728 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.014409 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.018027 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012442 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004353 |
| 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | -0.004321 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005176 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.007046 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.015603 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.017374 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004464 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.012858 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.020088 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.006139 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.009783 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004618 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005436 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.005223 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.005442 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005287 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004679 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020180 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009968 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.005223 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.005442 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004392 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004476 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005287 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004679 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020180 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009968 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004476 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004392 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006478 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006478 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.004320 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.005236 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.004503 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.005854 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.004204 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006223 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.007744 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.006704 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.008467 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.005854 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004204 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008467 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.004320 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006223 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.007744 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.006704 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.005236 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.004161
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.948420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8546071748 23.2550441820
2 0.9475743357 25.7848093169
3 0.9488608610 25.8198174506
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.109346304495546
@@ 5 2 -106.016379143568983
@@ 5 3 -106.015092618290893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3741 %
Double Excitation Contribution : 4.6259 %
||T1||/||T2|| : 4.5407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.422167 |
| 5 1 | 1 3 | 13 | | 0.868537 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.087808 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.100215 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.047601 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.046786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8172 %
Double Excitation Contribution : 4.1828 %
||T1||/||T2|| : 4.7862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.684020 |
| 7 3 | 1 1 | 22 | | -0.684020 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078214 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195773
Printed all double excitations greater than 0.040904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5996 %
Double Excitation Contribution : 5.4004 %
||T1||/||T2|| : 4.1854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.880239 |
| 5 1 | 1 3 | 13 | | 0.389937 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.071445 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.048969 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.071445 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.097172 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.056120 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.048969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194525
Printed all double excitations greater than 0.046477
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.948861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.854607 23.255048
2 0.947574 25.784807
3 0.948861 25.819823
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -106.015092401330676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3741 %
Double Excitation Contribution : 4.6259 %
||T1||/||T2|| : 4.5407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.422167 |
| 5 1 | 1 3 | 13 | | 0.868537 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.087808 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.100215 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.047601 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.046786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8172 %
Double Excitation Contribution : 4.1828 %
||T1||/||T2|| : 4.7862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.684020 |
| 7 3 | 1 1 | 22 | | -0.684020 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078214 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195773
Printed all double excitations greater than 0.040904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5996 %
Double Excitation Contribution : 5.4004 %
||T1||/||T2|| : 4.1854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.880239 |
| 5 1 | 1 3 | 13 | | 0.389939 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.071445 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.048969 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.071445 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.097172 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.056120 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.048969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194525
Printed all double excitations greater than 0.046477
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.947574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.854607 23.255037
2 0.947574 25.784813
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -106.016379014956826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3741 %
Double Excitation Contribution : 4.6259 %
||T1||/||T2|| : 4.5407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.422167 |
| 5 1 | 1 3 | 13 | | 0.868537 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.087808 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.100215 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.047601 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.046786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8172 %
Double Excitation Contribution : 4.1828 %
||T1||/||T2|| : 4.7862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.684020 |
| 7 3 | 1 1 | 22 | | -0.684020 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078214 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195773
Printed all double excitations greater than 0.040904
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.854607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.854604 23.254954
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -106.109349624207994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3880 %
Double Excitation Contribution : 4.6120 %
||T1||/||T2|| : 4.5478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.422116 |
| 5 1 | 1 3 | 13 | | 0.868642 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.087652 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.099996 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.047564 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.046752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195334
Printed all double excitations greater than 0.042951
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.915749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7781421282 21.1743244210
2 0.8802283285 23.9522312398
3 0.9165404757 24.9403350286
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.185811351072473
@@ 5 2 -106.083725150774313
@@ 5 3 -106.047413003582804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3726 %
Double Excitation Contribution (+/-): 0.1175 % / 0.5099 %
||T1||/||T2|| : 12.5854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.565389 |
| 1 5 | 2 2 | 31 | | -0.200311 |
| 5 1 | 1 3 | 13 | | 0.781162 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.018142 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.015917 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.015917 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.016340 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016489 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.015842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2647 %
Double Excitation Contribution (+/-): 0.1890 % / 0.5463 %
||T1||/||T2|| : 11.6190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.679197 |
| 7 3 | 1 1 | 22 | | 0.679197 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.017279 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.017279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2658 %
Double Excitation Contribution (+/-): 0.1586 % / 0.5755 %
||T1||/||T2|| : 11.6279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.689133 |
| 7 3 | 1 1 | 22 | | -0.689133 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.017553 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.017553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.017137
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.916540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.778143 21.174342
2 0.880229 23.952248
3 0.916541 24.940352
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -106.047412380815857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3726 %
Double Excitation Contribution (+/-): 0.1175 % / 0.5099 %
||T1||/||T2|| : 12.5854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.565389 |
| 1 5 | 2 2 | 31 | | -0.200311 |
| 5 1 | 1 3 | 13 | | 0.781162 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.018142 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.015917 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.015917 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.016340 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016489 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.015842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2647 %
Double Excitation Contribution (+/-): 0.1890 % / 0.5463 %
||T1||/||T2|| : 11.6190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.679197 |
| 7 3 | 1 1 | 22 | | 0.679197 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.017279 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.017279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2658 %
Double Excitation Contribution (+/-): 0.1586 % / 0.5755 %
||T1||/||T2|| : 11.6279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.689133 |
| 7 3 | 1 1 | 22 | | -0.689133 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.017553 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.017553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.017137
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.880229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.778129 21.173958
2 0.880222 23.952046
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -106.083731955274160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3732 %
Double Excitation Contribution (+/-): 0.1173 % / 0.5095 %
||T1||/||T2|| : 12.5916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.565366 |
| 1 5 | 2 2 | 31 | | -0.200301 |
| 5 1 | 1 3 | 13 | | 0.781185 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.018129 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.015903 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.015903 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.016325 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016473 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.015834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2655 %
Double Excitation Contribution (+/-): 0.1887 % / 0.5458 %
||T1||/||T2|| : 11.6250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.679197 |
| 7 3 | 1 1 | 22 | | 0.679197 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.017265 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.017265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.017141
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.778129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.778094 21.173024
Converged root to diff. 0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -106.185859145343045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3750 %
Double Excitation Contribution (+/-): 0.1169 % / 0.5081 %
||T1||/||T2|| : 12.6099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.565311 |
| 1 5 | 2 2 | 31 | | -0.200264 |
| 5 1 | 1 3 | 13 | | 0.781249 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.018093 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.015863 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.015863 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.016278 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016429 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.015811
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.189223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6704984712 18.2451915131
2 0.8504854644 23.1428867377
3 1.1879436324 32.3255905998
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.293455008055460
@@ 6 2 -106.113468014859166
@@ 6 3 -105.776009846938209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6299 %
Double Excitation Contribution : 4.3701 %
||T1||/||T2|| : 4.6779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.964847 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.049236 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.091416 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.061555 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.043971 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.059163 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.044256 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.045528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195581
Printed all double excitations greater than 0.041810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9994 %
Double Excitation Contribution : 4.0006 %
||T1||/||T2|| : 4.8986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.975054 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.042874 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.058708 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.060530 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.043573 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.071171 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.050378 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.055736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195959
Printed all double excitations greater than 0.040003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2120 %
Double Excitation Contribution : 5.7880 %
||T1||/||T2|| : 4.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.965567 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067762 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.067262 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.085432 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.058880 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.051241 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.102502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194126
Printed all double excitations greater than 0.048116
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.187944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670498 18.245165
2 0.850485 23.142879
3 1.187943 32.325586
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -105.776010026471354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6299 %
Double Excitation Contribution : 4.3701 %
||T1||/||T2|| : 4.6779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.964847 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.049236 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.091416 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.061555 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.043971 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.059163 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.044256 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.045528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195581
Printed all double excitations greater than 0.041810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9994 %
Double Excitation Contribution : 4.0006 %
||T1||/||T2|| : 4.8986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.975054 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.042874 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.058708 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.060530 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.043573 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.071171 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.050378 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.055736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195959
Printed all double excitations greater than 0.040003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2120 %
Double Excitation Contribution : 5.7880 %
||T1||/||T2|| : 4.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.965567 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067762 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.067262 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.085432 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.058880 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.051241 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.102502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194126
Printed all double excitations greater than 0.048116
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.850485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670364 18.241540
2 0.850477 23.142647
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -106.113476829398408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6845 %
Double Excitation Contribution : 4.3155 %
||T1||/||T2|| : 4.7087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.965126 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.049102 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.090637 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.060950 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.043840 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.058798 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.043778 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.045130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195637
Printed all double excitations greater than 0.041548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0434 %
Double Excitation Contribution : 3.9566 %
||T1||/||T2|| : 4.9269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.975288 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.042757 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.058225 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.059983 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.043440 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070668 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.049992 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.055313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196003
Printed all double excitations greater than 0.039783
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670309 18.240026
Converged root to diff. 0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -106.293644843002895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7093 %
Double Excitation Contribution : 4.2907 %
||T1||/||T2|| : 4.7229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.965257 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.049040 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.090290 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.060684 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.043777 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.058625 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.043568 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.044947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195662
Printed all double excitations greater than 0.041428
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.175383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6099519390 16.5976365609
2 0.8385243672 22.8174087260
3 1.1747388616 31.9662705084
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.354001540323509
@@ 6 2 -106.125429112069440
@@ 6 3 -105.789214617731275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0384 %
Double Excitation Contribution (+/-): 0.1947 % / 0.7669 %
||T1||/||T2|| : 10.1483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.974881 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.020776 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.032340 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.023129 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.026119 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.019888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9727 %
Double Excitation Contribution (+/-): 0.1609 % / 0.8663 %
||T1||/||T2|| : 9.8156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.986942 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.021605 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.030786 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.030502 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021804 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021354 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3745 %
Double Excitation Contribution (+/-): 0.3033 % / 1.3222 %
||T1||/||T2|| : 7.7795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.982468 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.027502 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.039601 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.028721 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.044775 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.031198 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.026105 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.037582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.025499
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.174739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609951 16.597616
2 0.838524 22.817395
3 1.174738 31.966246
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -105.789215523567989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0384 %
Double Excitation Contribution (+/-): 0.1947 % / 0.7669 %
||T1||/||T2|| : 10.1483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.974881 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.020776 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.032340 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.023129 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.026120 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.019888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9727 %
Double Excitation Contribution (+/-): 0.1609 % / 0.8663 %
||T1||/||T2|| : 9.8156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.986942 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.021605 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.030786 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.030502 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021804 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021354 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3745 %
Double Excitation Contribution (+/-): 0.3033 % / 1.3222 %
||T1||/||T2|| : 7.7795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.982468 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.027502 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.039601 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.028721 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.044775 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.031198 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.026105 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.037582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.025499
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.838524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609849 16.594844
2 0.838510 22.817023
Converged root to diff. 0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -106.125443281145792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0495 %
Double Excitation Contribution (+/-): 0.1923 % / 0.7582 %
||T1||/||T2|| : 10.2080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.974966 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.020724 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.032067 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.023067 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025946 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.019724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9837 %
Double Excitation Contribution (+/-): 0.1591 % / 0.8572 %
||T1||/||T2|| : 9.8687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.986988 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.021553 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.030545 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.030243 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021743 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021169 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020163
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.609849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609799 16.593484
Converged root to diff. 0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -106.354154134286560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0560 %
Double Excitation Contribution (+/-): 0.1910 % / 0.7531 %
||T1||/||T2|| : 10.2435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.975018 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.020694 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.031898 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.023026 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025855 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.019621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019432
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.189223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6704984712 18.2451915131
2 0.8504854644 23.1428867377
3 1.1879436324 32.3255905998
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.293455008055460
@@ 7 2 -106.113468014859166
@@ 7 3 -105.776009846938194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6299 %
Double Excitation Contribution : 4.3701 %
||T1||/||T2|| : 4.6779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.964847 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.043971 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.091416 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.061555 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.049236 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.059163 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.044256 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.045528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195581
Printed all double excitations greater than 0.041810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9994 %
Double Excitation Contribution : 4.0006 %
||T1||/||T2|| : 4.8986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.975054 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.043573 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.058708 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.060530 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.042874 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.071171 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.050378 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.055736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195959
Printed all double excitations greater than 0.040003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2120 %
Double Excitation Contribution : 5.7880 %
||T1||/||T2|| : 4.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.965567 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067762 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.067262 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.085432 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.051241 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.058880 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.102502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194126
Printed all double excitations greater than 0.048116
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.187944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670498 18.245165
2 0.850485 23.142879
3 1.187943 32.325586
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -105.776010026471340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6299 %
Double Excitation Contribution : 4.3701 %
||T1||/||T2|| : 4.6779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.964847 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.043971 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.091416 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.061555 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.049236 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.059163 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.044256 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.045528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195581
Printed all double excitations greater than 0.041810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9994 %
Double Excitation Contribution : 4.0006 %
||T1||/||T2|| : 4.8986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.975054 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.043573 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.058708 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.060530 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.042874 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.071171 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.050378 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.055736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195959
Printed all double excitations greater than 0.040003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2120 %
Double Excitation Contribution : 5.7880 %
||T1||/||T2|| : 4.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.965567 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067762 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.067262 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.085432 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.051241 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.058880 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.102502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194126
Printed all double excitations greater than 0.048116
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.850485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670364 18.241540
2 0.850477 23.142647
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -106.113476829398422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6845 %
Double Excitation Contribution : 4.3155 %
||T1||/||T2|| : 4.7087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.965126 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.043840 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.090637 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.060950 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.049102 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.058798 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.043778 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.045130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195637
Printed all double excitations greater than 0.041548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0434 %
Double Excitation Contribution : 3.9566 %
||T1||/||T2|| : 4.9269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.975288 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.043440 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.058225 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.059983 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.042757 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070668 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.049992 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.055313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196003
Printed all double excitations greater than 0.039783
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670309 18.240026
Converged root to diff. 0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -106.293644843002895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7093 %
Double Excitation Contribution : 4.2907 %
||T1||/||T2|| : 4.7229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.965257 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.043777 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.090290 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.060684 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.049040 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.058625 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.043568 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.044947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195662
Printed all double excitations greater than 0.041428
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.175383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6099519390 16.5976365609
2 0.8385243672 22.8174087260
3 1.1747388616 31.9662705084
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.354001540323509
@@ 7 2 -106.125429112069455
@@ 7 3 -105.789214617731261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0384 %
Double Excitation Contribution (+/-): 0.1947 % / 0.7669 %
||T1||/||T2|| : 10.1483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.974881 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.023129 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.032340 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020776 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.026119 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.019888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9727 %
Double Excitation Contribution (+/-): 0.1609 % / 0.8663 %
||T1||/||T2|| : 9.8156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.986942 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021804 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.030786 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.030502 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.021605 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021354 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3745 %
Double Excitation Contribution (+/-): 0.3033 % / 1.3222 %
||T1||/||T2|| : 7.7795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.982468 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.027502 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.039601 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.028721 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.044775 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.026105 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.031198 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.037582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.025499
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.174739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609951 16.597616
2 0.838524 22.817395
3 1.174738 31.966246
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -105.789215523567975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0384 %
Double Excitation Contribution (+/-): 0.1947 % / 0.7669 %
||T1||/||T2|| : 10.1483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.974881 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.023129 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.032340 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020776 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.026120 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.019888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9727 %
Double Excitation Contribution (+/-): 0.1609 % / 0.8663 %
||T1||/||T2|| : 9.8156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.986942 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021804 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.030786 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.030502 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.021605 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021354 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3745 %
Double Excitation Contribution (+/-): 0.3033 % / 1.3222 %
||T1||/||T2|| : 7.7795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.982468 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.027502 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.039601 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.028721 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.044775 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.026105 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.031198 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.037582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.025499
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.838524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609849 16.594844
2 0.838510 22.817023
Converged root to diff. 0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -106.125443281145806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0495 %
Double Excitation Contribution (+/-): 0.1923 % / 0.7582 %
||T1||/||T2|| : 10.2080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.974966 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.023067 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.032067 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020724 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025946 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.019724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9837 %
Double Excitation Contribution (+/-): 0.1591 % / 0.8572 %
||T1||/||T2|| : 9.8687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.986988 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021743 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.030545 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.030243 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.021553 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021169 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020163
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.609849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609799 16.593484
Converged root to diff. 0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -106.354154134286560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0560 %
Double Excitation Contribution (+/-): 0.1910 % / 0.7531 %
||T1||/||T2|| : 10.2435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.975018 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.023026 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.031898 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020694 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025855 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.019621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019432
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.437273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9473611000 25.7790068769
2 0.9484002444 25.8072834347
3 1.3551754041 36.8761985921
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.016592379321054
@@ 8 2 -106.015553234912701
@@ 8 3 -105.608778075222929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6921 %
Double Excitation Contribution : 4.3079 %
||T1||/||T2|| : 4.7131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.683557 |
| 7 2 | 1 1 | 4 | | 0.683557 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.080504 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.080504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195645
Printed all double excitations greater than 0.041511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3304 %
Double Excitation Contribution : 2.6696 %
||T1||/||T2|| : 6.0381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.687413 |
| 7 2 | 1 1 | 4 | | -0.687413 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.036837 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.032835 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.036109 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.036109 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.036837 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.032835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197312
Printed all double excitations greater than 0.032678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0163 %
Double Excitation Contribution : 99.9837 %
||T1||/||T2|| : 0.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.008642 |
| 6 3 | 2 1 | 8 | | 0.002605 |
| 7 2 | 1 1 | 4 | | -0.008642 |
| 7 2 | 2 1 | 5 | | -0.002605 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.297279 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.539305 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.301263 |
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.297279 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.539305 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.301263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.002553
Printed all double excitations greater than 0.199984
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.355175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947400 25.780075
2 0.948381 25.806771
3 1.357152 36.929990
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.357152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947400 25.780066
2 0.948382 25.806799
3 1.357110 36.928847
Converged root to diff. 0.000042 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -105.606843269169502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7165 %
Double Excitation Contribution : 4.2835 %
||T1||/||T2|| : 4.7271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.683646 |
| 7 2 | 1 1 | 4 | | 0.683646 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.080062 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.080062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195670
Printed all double excitations greater than 0.041393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3392 %
Double Excitation Contribution : 2.6608 %
||T1||/||T2|| : 6.0483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.687449 |
| 7 2 | 1 1 | 4 | | -0.687449 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.036699 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.032710 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.036010 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.036010 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.036699 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.032710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197321
Printed all double excitations greater than 0.032624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0159 %
Double Excitation Contribution : 99.9841 %
||T1||/||T2|| : 0.0126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.008484 |
| 6 3 | 2 1 | 8 | | 0.002737 |
| 7 2 | 1 1 | 4 | | -0.008484 |
| 7 2 | 2 1 | 5 | | -0.002737 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.298809 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.537100 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.303507 |
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.298809 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.537100 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.303507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.002522
Printed all double excitations greater than 0.199984
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.948382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947575 25.784820
2 0.948328 25.805324
Converged root to diff. 0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -106.015625226377040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8173 %
Double Excitation Contribution : 4.1827 %
||T1||/||T2|| : 4.7862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.684018 |
| 7 2 | 1 1 | 4 | | 0.684018 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078219 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195773
Printed all double excitations greater than 0.040903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3771 %
Double Excitation Contribution : 2.6229 %
||T1||/||T2|| : 6.0931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.687592 |
| 7 2 | 1 1 | 4 | | -0.687592 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.036098 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.035590 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.035590 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.036098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.032391
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.947575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947575 25.784823
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -106.016378624893790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8173 %
Double Excitation Contribution : 4.1827 %
||T1||/||T2|| : 4.7862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.684018 |
| 7 2 | 1 1 | 4 | | 0.684018 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078219 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195773
Printed all double excitations greater than 0.040903
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.288214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9166346727 24.9428982587
2 0.9408868663 25.6028340177
3 1.2153583042 33.0715817696
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.047318806605148
@@ 8 2 -106.023066612969799
@@ 8 3 -105.748595175049275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2554 %
Double Excitation Contribution (+/-): 0.1615 % / 0.5830 %
||T1||/||T2|| : 11.5459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.689084 |
| 7 2 | 1 1 | 4 | | 0.689084 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.017799 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.017799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6750 %
Double Excitation Contribution (+/-): 0.2061 % / 1.1189 %
||T1||/||T2|| : 8.6298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.691529 |
| 7 2 | 1 1 | 4 | | -0.691529 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.042617 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.042617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8023 %
Double Excitation Contribution (+/-): 0.6083 % / 97.5895 %
||T1||/||T2|| : 0.1355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.110796 |
| 8 1 | 1 3 | 3 | | -0.075451 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.669120 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.669120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.026850
Printed all double excitations greater than 0.198190
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.215358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916612 24.942287
2 0.940925 25.603883
3 1.216776 33.110162
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.216776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916614 24.942325
2 0.940926 25.603908
3 1.216750 33.109443
Converged root to diff. 0.000026 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -105.747203786751967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2575 %
Double Excitation Contribution (+/-): 0.1609 % / 0.5816 %
||T1||/||T2|| : 11.5618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.689099 |
| 7 2 | 1 1 | 4 | | 0.689099 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.017757 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.017757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6813 %
Double Excitation Contribution (+/-): 0.2052 % / 1.1135 %
||T1||/||T2|| : 8.6506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.691554 |
| 7 2 | 1 1 | 4 | | -0.691554 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.042431 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.042431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8131 %
Double Excitation Contribution (+/-): 0.6073 % / 97.5796 %
||T1||/||T2|| : 0.1359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.111192 |
| 8 1 | 1 3 | 3 | | -0.075571 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.668965 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.668965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.026930
Printed all double excitations greater than 0.198179
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.940926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916542 24.940378
2 0.941070 25.607807
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.941070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916542 24.940381
2 0.941070 25.607809
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -106.022883786216042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2651 %
Double Excitation Contribution (+/-): 0.1588 % / 0.5761 %
||T1||/||T2|| : 11.6221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.689136 |
| 7 2 | 1 1 | 4 | | 0.689136 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.017573 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.017573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.017145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7033 %
Double Excitation Contribution (+/-): 0.2024 % / 1.0943 %
||T1||/||T2|| : 8.7246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.691639 |
| 7 2 | 1 1 | 4 | | -0.691639 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.041731 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.041731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022775
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.916542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916540 24.940324
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -106.047413392325694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2657 %
Double Excitation Contribution (+/-): 0.1586 % / 0.5756 %
||T1||/||T2|| : 11.6269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.689138 |
| 7 2 | 1 1 | 4 | | 0.689138 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.017560 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.017560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.017138
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.7278807944
Total MP2 energy: -106.9446979852
Total CC2 energy: -106.9453469895
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8758057 | 23.83189 | 192217.132 | 97.56 |
| ^1Ag | 2 | 0.9700956 | 26.39764 | 212911.373 | 96.88 |
| ^1Ag | 3 | 1.0939232 | 29.76717 | 240088.397 | 97.19 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7689595 | 20.92445 | 168767.106 | 99.62 |
| ^3Ag | 2 | 0.9485455 | 25.81124 | 208181.672 | 98.77 |
| ^3Ag | 3 | 1.0115688 | 27.52619 | 222013.688 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6930564 | 18.85902 | 152108.302 | 97.53 |
| ^1B3u | 2 | 0.8842612 | 24.06197 | 194072.900 | 97.53 |
| ^1B3u | 3 | 1.2613877 | 34.32410 | 276842.587 | 97.36 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5888851 | 16.02438 | 129245.338 | 99.45 |
| ^3B3u | 2 | 0.8566181 | 23.30976 | 188005.944 | 99.28 |
| ^3B3u | 3 | 1.2451287 | 33.88168 | 273274.160 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6930564 | 18.85902 | 152108.302 | 97.53 |
| ^1B2u | 2 | 0.8842612 | 24.06197 | 194072.900 | 97.53 |
| ^1B2u | 3 | 1.2613877 | 34.32410 | 276842.587 | 97.36 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5888851 | 16.02438 | 129245.338 | 99.45 |
| ^3B2u | 2 | 0.8566181 | 23.30976 | 188005.944 | 99.28 |
| ^3B2u | 3 | 1.2451287 | 33.88168 | 273274.160 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1718692 | 31.88818 | 257195.552 | 98.03 |
| ^1B1g | 2 | 1.1779008 | 32.05231 | 258519.334 | 98.11 |
| ^1B1g | 3 | 1.7743809 | 48.28336 | 389431.587 | 97.33 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1516112 | 31.33693 | 252749.439 | 99.45 |
| ^3B1g | 2 | 1.1795212 | 32.09640 | 258874.968 | 99.39 |
| ^3B1g | 3 | 1.7579172 | 47.83536 | 385818.234 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8605131 | 23.41575 | 188860.801 | 97.37 |
| ^1B1u | 2 | 0.9503470 | 25.86026 | 208577.063 | 96.69 |
| ^1B1u | 3 | 0.9553187 | 25.99554 | 209668.220 | 97.95 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7792942 | 21.20567 | 171035.298 | 99.62 |
| ^3B1u | 2 | 0.8836502 | 24.04534 | 193938.796 | 99.50 |
| ^3B1u | 3 | 0.9186558 | 24.99790 | 201621.650 | 99.49 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6733463 | 18.32269 | 147782.435 | 97.40 |
| ^1B2g | 2 | 0.8550501 | 23.26710 | 187661.801 | 97.78 |
| ^1B2g | 3 | 1.1978164 | 32.59424 | 262890.316 | 96.95 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6112345 | 16.63254 | 134150.465 | 99.36 |
| ^3B2g | 2 | 0.8424850 | 22.92518 | 184904.086 | 99.38 |
| ^3B2g | 3 | 1.1826028 | 32.18026 | 259551.315 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6733463 | 18.32269 | 147782.435 | 97.40 |
| ^1B3g | 2 | 0.8550501 | 23.26710 | 187661.801 | 97.78 |
| ^1B3g | 3 | 1.1978164 | 32.59424 | 262890.316 | 96.95 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6112345 | 16.63254 | 134150.465 | 99.36 |
| ^3B3g | 2 | 0.8424850 | 22.92518 | 184904.086 | 99.38 |
| ^3B3g | 3 | 1.1826028 | 32.18026 | 259551.315 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9511734 | 25.88274 | 208758.419 | 98.27 |
| ^1Au | 2 | 0.9553189 | 25.99555 | 209668.260 | 97.95 |
| ^1Au | 3 | 1.6890707 | 45.96195 | 370708.162 | 96.92 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9186557 | 24.99789 | 201621.609 | 99.49 |
| ^3Au | 2 | 0.9500908 | 25.85328 | 208520.817 | 99.34 |
| ^3Au | 3 | 1.6514248 | 44.93755 | 362445.840 | 99.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.0695412878
2 ^1Ag -105.9752513872
3 ^1Ag -105.8514237525
1 ^3Ag -106.1763874698
2 ^3Ag -105.9968014894
3 ^3Ag -105.9337781881
1 ^1B3u -106.2522905637
2 ^1B3u -106.0610857861
3 ^1B3u -105.6839593387
1 ^3B3u -106.3564618945
2 ^3B3u -106.0887288705
3 ^3B3u -105.7002182883
1 ^1B2u -106.2522905637
2 ^1B2u -106.0610857861
3 ^1B2u -105.6839593387
1 ^3B2u -106.3564618945
2 ^3B2u -106.0887288705
3 ^3B2u -105.7002182883
1 ^1B1g -105.7734778162
2 ^1B1g -105.7674462245
3 ^1B1g -105.1709661026
1 ^3B1g -105.7937358012
2 ^3B1g -105.7658258377
3 ^3B1g -105.1874297534
1 ^1B1u -106.0848338578
2 ^1B1u -105.9949999544
3 ^1B1u -105.9900282806
1 ^3B1u -106.1660528245
2 ^3B1u -106.0616968082
3 ^3B1u -106.0266911508
1 ^1B2g -106.2720006671
2 ^1B2g -106.0902969038
3 ^1B2g -105.7475305661
1 ^3B2g -106.3341124921
2 ^3B2g -106.1028619780
3 ^3B2g -105.7627441744
1 ^1B3g -106.2720006671
2 ^1B3g -106.0902969038
3 ^1B3g -105.7475305661
1 ^3B3g -106.3341124921
2 ^3B3g -106.1028619780
3 ^3B3g -105.7627441744
1 ^1Au -105.9941736357
2 ^1Au -105.9900280961
3 ^1Au -105.2562763049
1 ^3Au -106.0266913368
2 ^3Au -105.9952562293
3 ^3Au -105.2939222141
Total SCF energy: -106.7278807944
Total RSTAR energy: -106.9453469895
Total CCSD energy: -106.9598651639
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8703207 | 23.68263 | 191013.305 | 96.29 |
| ^1Ag | 2 | 0.9653606 | 26.26880 | 211872.156 | 95.73 |
| ^1Ag | 3 | 1.0845424 | 29.51190 | 238029.546 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7673593 | 20.88091 | 168415.891 | 99.44 |
| ^3Ag | 2 | 0.9463706 | 25.75205 | 207704.339 | 98.54 |
| ^3Ag | 3 | 1.0053151 | 27.35601 | 220641.155 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6880821 | 18.72367 | 151016.556 | 96.17 |
| ^1B3u | 2 | 0.8762123 | 23.84295 | 192306.361 | 96.20 |
| ^1B3u | 3 | 1.2511748 | 34.04620 | 274601.123 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5871287 | 15.97658 | 128859.851 | 99.25 |
| ^3B3u | 2 | 0.8495237 | 23.11672 | 186448.905 | 98.96 |
| ^3B3u | 3 | 1.2364652 | 33.64593 | 271372.738 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6880821 | 18.72367 | 151016.556 | 96.17 |
| ^1B2u | 2 | 0.8762123 | 23.84295 | 192306.361 | 96.20 |
| ^1B2u | 3 | 1.2511748 | 34.04620 | 274601.123 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5871287 | 15.97658 | 128859.851 | 99.25 |
| ^3B2u | 2 | 0.8495237 | 23.11672 | 186448.905 | 98.96 |
| ^3B2u | 3 | 1.2364652 | 33.64593 | 271372.738 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1614057 | 31.60346 | 254899.079 | 96.68 |
| ^1B1g | 2 | 1.1659537 | 31.72721 | 255897.247 | 96.55 |
| ^1B1g | 3 | 1.2933042 | 35.19260 | 283847.468 | 0.58 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1414054 | 31.05922 | 250509.537 | 99.07 |
| ^3B1g | 2 | 1.1676664 | 31.77382 | 256273.148 | 98.97 |
| ^3B1g | 3 | 1.2658099 | 34.44444 | 277813.158 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8544432 | 23.25058 | 187528.610 | 95.89 |
| ^1B1u | 2 | 0.9481937 | 25.80166 | 208104.469 | 95.47 |
| ^1B1u | 3 | 0.9484200 | 25.80782 | 208154.135 | 96.49 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7769621 | 21.14221 | 170523.472 | 99.45 |
| ^3B1u | 2 | 0.8794300 | 23.93051 | 193012.573 | 99.35 |
| ^3B1u | 3 | 0.9157486 | 24.91879 | 200983.579 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6690963 | 18.20704 | 146849.666 | 96.21 |
| ^1B2g | 2 | 0.8496181 | 23.11929 | 186469.629 | 96.48 |
| ^1B2g | 3 | 1.1892232 | 32.36041 | 261004.328 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6087599 | 16.56520 | 133607.363 | 99.16 |
| ^3B2g | 2 | 0.8376283 | 22.79303 | 183838.168 | 99.09 |
| ^3B2g | 3 | 1.1753835 | 31.98381 | 257966.855 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6690963 | 18.20704 | 146849.666 | 96.21 |
| ^1B3g | 2 | 0.8496181 | 23.11929 | 186469.629 | 96.48 |
| ^1B3g | 3 | 1.1892232 | 32.36041 | 261004.328 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6087599 | 16.56520 | 133607.363 | 99.16 |
| ^3B3g | 2 | 0.8376283 | 22.79303 | 183838.168 | 99.09 |
| ^3B3g | 3 | 1.1753835 | 31.98381 | 257966.855 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9481264 | 25.79983 | 208089.692 | 97.67 |
| ^1Au | 2 | 0.9484200 | 25.80782 | 208154.135 | 96.49 |
| ^1Au | 3 | 1.4372726 | 39.11018 | 315444.872 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9157481 | 24.91877 | 200983.473 | 99.35 |
| ^3Au | 2 | 0.9422040 | 25.63867 | 206789.866 | 98.93 |
| ^3Au | 3 | 1.2882141 | 35.05409 | 282730.305 | 2.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.0895445024
2 ^1Ag -105.9945045830
3 ^1Ag -105.8753227411
1 ^3Ag -106.1925058953
2 ^3Ag -106.0134945544
3 ^3Ag -105.9545500808
1 ^1B3u -106.2717831010
2 ^1B3u -106.0836529055
3 ^1B3u -105.7086903774
1 ^3B3u -106.3727364750
2 ^3B3u -106.1103414353
3 ^3B3u -105.7233999782
1 ^1B2u -106.2717831010
2 ^1B2u -106.0836529055
3 ^1B2u -105.7086903774
1 ^3B2u -106.3727364750
2 ^3B2u -106.1103414353
3 ^3B2u -105.7233999782
1 ^1B1g -105.7984594931
2 ^1B1g -105.7939115071
3 ^1B1g -105.6665609268
1 ^3B1g -105.8184597191
2 ^3B1g -105.7921987752
3 ^3B1g -105.6940552688
1 ^1B1u -106.1054219380
2 ^1B1u -106.0116714262
3 ^1B1u -106.0114451300
1 ^3B1u -106.1829030489
2 ^3B1u -106.0804351657
3 ^3B1u -106.0441165877
1 ^1B2g -106.2907688466
2 ^1B2g -106.1102470141
3 ^1B2g -105.7706419330
1 ^3B2g -106.3511052219
2 ^3B2g -106.1222368295
3 ^3B2g -105.7844816795
1 ^1B3g -106.2907688466
2 ^1B3g -106.1102470141
3 ^1B3g -105.7706419330
1 ^3B3g -106.3511052219
2 ^3B3g -106.1222368295
3 ^3B3g -105.7844816795
1 ^1Au -106.0117387551
2 ^1Au -106.0114451305
3 ^1Au -105.5225925580
1 ^3Au -106.0441170739
2 ^3Au -106.0176611985
3 ^3Au -105.6716510980
Total SCF energy: -106.7278807944
Total RSTAR energy: -106.9598651639
Total CC3 energy: -106.9639534793
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8710287 | 23.70190 | 191168.691 | 95.80 |
| ^1Ag | 2 | 0.9658825 | 26.28300 | 211986.702 | 94.95 |
| ^1Ag | 3 | 1.0843078 | 29.50552 | 237978.050 | 94.93 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7685573 | 20.91351 | 168678.828 | 99.38 |
| ^3Ag | 2 | 0.9472689 | 25.77650 | 207901.502 | 98.23 |
| ^3Ag | 3 | 1.0058712 | 27.37115 | 220763.217 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6887384 | 18.74152 | 151160.602 | 95.70 |
| ^1B3u | 2 | 0.8771485 | 23.86843 | 192511.847 | 95.68 |
| ^1B3u | 3 | 1.2496568 | 34.00489 | 274267.961 | 94.47 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5882273 | 16.00648 | 129100.974 | 99.17 |
| ^3B3u | 2 | 0.8505443 | 23.14449 | 186672.896 | 98.82 |
| ^3B3u | 3 | 1.2354013 | 33.61698 | 271139.243 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6887384 | 18.74152 | 151160.602 | 95.70 |
| ^1B2u | 2 | 0.8771485 | 23.86843 | 192511.847 | 95.68 |
| ^1B2u | 3 | 1.2496568 | 34.00489 | 274267.961 | 94.47 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5882273 | 16.00648 | 129100.974 | 99.17 |
| ^3B2u | 2 | 0.8505443 | 23.14449 | 186672.896 | 98.82 |
| ^3B2u | 3 | 1.2354013 | 33.61698 | 271139.243 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1605362 | 31.57980 | 254708.245 | 96.17 |
| ^1B1g | 2 | 1.1651956 | 31.70658 | 255730.865 | 95.99 |
| ^1B1g | 3 | 1.2219774 | 33.25170 | 268193.026 | 0.44 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1408157 | 31.04317 | 250380.107 | 98.92 |
| ^3B1g | 2 | 1.1667435 | 31.74870 | 256070.589 | 98.78 |
| ^3B1g | 3 | 1.1940634 | 32.49212 | 262066.624 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8546039 | 23.25495 | 187563.864 | 95.39 |
| ^1B1u | 2 | 0.9475745 | 25.78481 | 207968.554 | 95.82 |
| ^1B1u | 3 | 0.9488611 | 25.81982 | 208250.933 | 94.60 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7780943 | 21.17302 | 170771.966 | 99.38 |
| ^3B1u | 2 | 0.8802215 | 23.95205 | 193186.293 | 99.27 |
| ^3B1u | 3 | 0.9165411 | 24.94035 | 201157.518 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6703086 | 18.24003 | 147115.739 | 95.71 |
| ^1B2g | 2 | 0.8504766 | 23.14265 | 186658.047 | 96.04 |
| ^1B2g | 3 | 1.1879435 | 32.32559 | 260723.449 | 94.21 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6097993 | 16.59348 | 133835.485 | 99.06 |
| ^3B2g | 2 | 0.8385102 | 22.81702 | 184031.715 | 98.98 |
| ^3B2g | 3 | 1.1747380 | 31.96625 | 257825.177 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6703086 | 18.24003 | 147115.739 | 95.71 |
| ^1B3g | 2 | 0.8504766 | 23.14265 | 186658.047 | 96.04 |
| ^1B3g | 3 | 1.1879435 | 32.32559 | 260723.449 | 94.21 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6097993 | 16.59348 | 133835.485 | 99.06 |
| ^3B3g | 2 | 0.8385102 | 22.81702 | 184031.715 | 98.98 |
| ^3B3g | 3 | 1.1747380 | 31.96625 | 257825.177 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9475749 | 25.78482 | 207968.640 | 95.82 |
| ^1Au | 2 | 0.9483283 | 25.80532 | 208133.992 | 97.38 |
| ^1Au | 3 | 1.3571102 | 36.92885 | 297851.260 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9165401 | 24.94032 | 201157.296 | 99.27 |
| ^3Au | 2 | 0.9410697 | 25.60781 | 206540.922 | 98.70 |
| ^3Au | 3 | 1.2167497 | 33.10944 | 267045.688 | 1.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.0929248250
2 ^1Ag -105.9980709848
3 ^1Ag -105.8796456925
1 ^3Ag -106.1953961798
2 ^3Ag -106.0166845301
3 ^3Ag -105.9580822426
1 ^1B3u -106.2752150943
2 ^1B3u -106.0868049549
3 ^1B3u -105.7142966900
1 ^3B3u -106.3757261546
2 ^3B3u -106.1134091736
3 ^3B3u -105.7285521759
1 ^1B2u -106.2752150943
2 ^1B2u -106.0868049549
3 ^1B2u -105.7142966900
1 ^3B2u -106.3757261546
2 ^3B2u -106.1134091736
3 ^3B2u -105.7285521759
1 ^1B1g -105.8034173134
2 ^1B1g -105.7987579126
3 ^1B1g -105.7419761279
1 ^3B1g -105.8231377593
2 ^3B1g -105.7972100150
3 ^3B1g -105.7698900717
1 ^1B1u -106.1093496242
2 ^1B1u -106.0163790150
3 ^1B1u -106.0150924013
1 ^3B1u -106.1858591453
2 ^3B1u -106.0837319553
3 ^3B1u -106.0474123808
1 ^1B2g -106.2936448430
2 ^1B2g -106.1134768294
3 ^1B2g -105.7760100265
1 ^3B2g -106.3541541343
2 ^3B2g -106.1254432811
3 ^3B2g -105.7892155236
1 ^1B3g -106.2936448430
2 ^1B3g -106.1134768294
3 ^1B3g -105.7760100265
1 ^3B3g -106.3541541343
2 ^3B3g -106.1254432811
3 ^3B3g -105.7892155236
1 ^1Au -106.0163786249
2 ^1Au -106.0156252264
3 ^1Au -105.6068432692
1 ^3Au -106.0474133923
2 ^3Au -106.0228837862
3 ^3Au -105.7472037868
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1130.457 225.992
Date and time (Linux) : Wed Oct 9 08:29:34 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 minutes 51 seconds
Total wall time used in DALTON: 3 minutes 46 seconds
Date and time (Linux) : Wed Oct 9 08:29:34 2019
Host name : nazare078.cluster
Reference in New Issue Copy Permalink