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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 09:06:12 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*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 1.700
*******************************************************************
*********** 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 0.85000000 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 0.8500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000
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: 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.666221 0.000000 1.000000 0.000000
IC 5.666221 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 89191.55 MHz ( 2.975110 cm-1)
@ Nuclear repulsion energy : 28.823529411765 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: 0.04 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
-15.760481 -1.421138 -0.420211
Huckel EHT eigenvalues for symmetry : 2
-0.690547
Huckel EHT eigenvalues for symmetry : 3
-0.690547
Huckel EHT eigenvalues for symmetry : 5
-15.721228 -0.794022 -0.160519
Huckel EHT eigenvalues for symmetry : 6
-0.326853
Huckel EHT eigenvalues for symmetry : 7
-0.326853
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:06:12 2019
Host name : nazare020.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
-Implicit frozen core calculation
-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 -108.266981106 3.44D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.997488
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.763657981 6.13D-01 -4.97D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.976003
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.781207939 1.16D-01 -1.75D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983751
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.782229071 1.91D-02 -1.02D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983452
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.782259307 1.64D-03 -3.02D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983553
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.782259564 1.87D-04 -2.57D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983552
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.782259568 2.42D-05 -3.37D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983553
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.782259568 1.21D-06 -6.32D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983553
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.782259568 1.86D-07 -1.42D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.782259567569 1.86D-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 -15.63324403 -1.61519268 -0.63961482 0.75123165 0.88769895
1.70431760 2.89411873 3.85118914
2 B3u -0.71120382 0.80114305 2.13131788
3 B2u -0.71120382 0.80114305 2.13131788
4 B1g 1.70431760
5 B1u -15.61874290 -0.70461252 0.62644881 1.38116847 1.92343600
2.45363709 4.17805120 4.53713310
6 B2g 0.29268852 1.11383980 3.24049421
7 B3g 0.29268852 1.11383980 3.24049421
8 Au 2.45363709
E(LUMO) : 0.29268852 au (symmetry 6)
- E(HOMO) : -0.63961482 au (symmetry 1)
------------------------------------------
gap : 0.93230334 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.023 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.782259567569
@ Nuclear repulsion: 28.823529411765
@ Electronic energy: -137.605788979333
@ Final gradient norm: 0.000000186034
Date and time (Linux) : Wed Oct 9 09:06:12 2019
Host name : nazare020.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 0.7062 -0.0420 0.0024 -0.1977 -0.3356 -0.0000 -0.4300
2 N :s 0.0048 0.6380 0.2044 -0.7348 -1.4535 -0.0000 -0.8985
3 N :s -0.0002 -0.2214 0.2472 0.5538 1.9690 0.0000 1.1466
4 N :pz -0.0040 -0.3900 0.6684 0.5059 -0.5295 0.0000 0.3055
5 N :pz 0.0022 0.1567 -0.1165 -1.3538 0.4791 -0.0000 -0.8904
6 N :dxx -0.0014 -0.0087 0.0060 -0.0256 -0.1074 -0.3092 -0.4310
7 N :dyy -0.0014 -0.0087 0.0060 -0.0256 -0.1074 0.3092 -0.4310
8 N :dzz -0.0001 0.0233 -0.0209 -0.0421 -0.1627 -0.0000 0.3736
Orbital 8
1 N :s 0.5801
2 N :s 3.2175
3 N :s -1.1412
4 N :pz -0.0799
5 N :pz 0.2201
6 N :dxx -0.4013
7 N :dyy -0.4013
8 N :dzz -0.8341
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6585 -0.8435 0.5508
2 N :px -0.0992 1.0045 -0.3648
3 N :dxz -0.0518 0.0960 0.6200
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6585 -0.8435 0.5508
2 N :py -0.0992 1.0045 -0.3648
3 N :dyz -0.0518 0.0960 0.6200
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6185
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7095 -0.0055 0.0144 -0.5087 -0.4457 -0.0000 0.7387
2 N :s 0.0089 0.5891 -0.3197 -1.7291 -2.0446 -0.0000 3.2855
3 N :s -0.0037 0.0676 -6.9281 8.5831 9.7380 0.0000 2.5074
4 N :pz -0.0054 0.3655 -0.0787 -0.7981 0.3811 -0.0000 -2.2248
5 N :pz 0.0025 -0.0225 3.6231 -2.1743 -3.5336 -0.0000 -0.6663
6 N :dxx -0.0010 0.0038 0.0165 -0.0459 -0.2145 -0.4247 -0.4963
7 N :dyy -0.0010 0.0038 0.0165 -0.0459 -0.2145 0.4247 -0.4963
8 N :dzz 0.0003 -0.0061 -0.0438 -0.1949 0.2351 0.0000 0.4312
Orbital 8
1 N :s -0.6337
2 N :s -0.7588
3 N :s 6.1744
4 N :pz 1.4672
5 N :pz -2.3141
6 N :dxx -0.5540
7 N :dyy -0.5540
8 N :dzz -0.8578
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.5774 -1.0844 -0.9822
2 N :px 0.6496 1.8056 -0.1489
3 N :dxz 0.0078 -0.1748 1.3500
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.5774 -1.0844 -0.9822
2 N :py 0.6496 1.8056 -0.1489
3 N :dyz 0.0078 -0.1748 1.3500
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.8495
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:06:12 2019
Host name : nazare020.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6332
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6187
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster MP2 energy : -109.0420680191505483
Iter. 1: Coupled cluster CC2 energy : -109.0420431110772341
Iter. 2: Coupled cluster CC2 energy : -109.0437146081838904
Iter. 3: Coupled cluster CC2 energy : -109.0438499223041617
Iter. 4: Coupled cluster CC2 energy : -109.0438403096696476
Iter. 5: Coupled cluster CC2 energy : -109.0438403432125654
Iter. 6: Coupled cluster CC2 energy : -109.0438404082192534
Iter. 7: Coupled cluster CC2 energy : -109.0438404040047544
CC2 energy converged to within 0.10D-07 is -109.043840404005
Final 2-norm of the CC vector function: 1.68453825D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7822595676
Total MP2 energy: -109.0420680192
Total CC2 energy: -109.0438404040
+--------------------------------------------+
! 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: 1001
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9450670385 25.7165822891
2 0.9854715850 26.8160459265
3 1.0922627593 29.7219816007
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.098773365493784
@@ 1 2 -108.058368819039501
@@ 1 3 -107.951577644734897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5215 %
Double Excitation Contribution : 3.4785 %
||T1||/||T2|| : 5.2676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.315683 |
| 5 5 | 1 1 | 15 | | 0.889967 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.039887 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.075120 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.075122 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.043184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.196491
Printed all double excitations greater than 0.037301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4977 %
Double Excitation Contribution : 4.5023 %
||T1||/||T2|| : 4.6055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.900144 |
| 5 5 | 1 1 | 15 | | 0.342148 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.046501 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.066157 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.066159 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.088085 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.088085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195446
Printed all double excitations greater than 0.042437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0626 %
Double Excitation Contribution : 1.9374 %
||T1||/||T2|| : 7.1144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.700153 |
| 3 3 | 1 1 | 13 | | -0.700243 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 2 1 1 1 | 14 13 | 524 | -0.050561 |
| 7 7 3 3 | 2 1 1 1 | 17 16 | 572 | 0.050568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.027838
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8583197106 23.3560674203
2 0.9597685668 26.1166312227
3 1.0125496600 27.5528778290
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.185520693399226
@@ 1 2 -108.084071837247123
@@ 1 3 -108.031290744037676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4473 %
Double Excitation Contribution (+/-): 0.1526 % / 0.4001 %
||T1||/||T2|| : 13.4134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.479958 |
| 1 1 | 2 2 | 7 | | 0.279511 |
| 5 5 | 1 1 | 15 | | 0.816624 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.022706 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.022707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.014869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7278 %
Double Excitation Contribution (+/-): 0.4127 % / 0.8595 %
||T1||/||T2|| : 8.8093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.832285 |
| 1 1 | 2 2 | 7 | | 0.342274 |
| 5 5 | 1 1 | 15 | | 0.325880 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.030557 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.030557 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.025419 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.025418 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.038939 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.038939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3711 %
Double Excitation Contribution (+/-): 0.6048 % / 1.0241 %
||T1||/||T2|| : 7.7713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.251703 |
| 1 1 | 2 2 | 7 | | -0.636124 |
| 2 2 | 1 1 | 11 | | -0.404667 |
| 3 3 | 1 1 | 13 | | -0.404664 |
| 5 5 | 1 1 | 15 | | 0.424763 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.032313 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.036796 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.032313 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.036797 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.033722 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.033722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025525
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5972303500 16.2514645147
2 0.9831423763 26.7526649358
3 1.0971720972 29.8555714808
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.446610054041741
@@ 2 2 -108.060698027660692
@@ 2 3 -107.946668306824009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6266 %
Double Excitation Contribution : 4.3734 %
||T1||/||T2|| : 4.6761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.968752 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.116694 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.091591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195578
Printed all double excitations greater than 0.041825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5478 %
Double Excitation Contribution : 3.4522 %
||T1||/||T2|| : 5.2884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.978104 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.043758 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.045656 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.038028 |
| 5 1 2 5 | 1 3 1 1 | 7 21 | 658 | -0.038251 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.075011 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.075951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196518
Printed all double excitations greater than 0.037160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9651 %
Double Excitation Contribution : 2.0349 %
||T1||/||T2|| : 6.9386
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 | 5 | | 0.980109 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.040683 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | -0.036409 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.036797 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.055030 |
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | 0.036150 |
| 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | 0.034316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197955
Printed all double excitations greater than 0.028530
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4891678203 13.3109335008
2 0.9565049848 26.0278246398
3 1.0628061417 28.9204262633
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.554672583726102
@@ 2 2 -108.087335419218803
@@ 2 3 -107.981034262274960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0633 %
Double Excitation Contribution (+/-): 0.2424 % / 0.6943 %
||T1||/||T2|| : 10.2838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.983527 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.029611 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.029692 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.041446 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9887 %
Double Excitation Contribution (+/-): 0.3022 % / 0.7091 %
||T1||/||T2|| : 9.8937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.979181 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.028647 |
| 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.025021 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.035885 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.036129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4848 %
Double Excitation Contribution (+/-): 0.1198 % / 0.3954 %
||T1||/||T2|| : 13.8959
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 | 5 | | 0.971041 |
| 1 2 | 2 1 | 6 | | 0.206722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.019789 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | 0.017317 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.017420 |
| 6 5 1 1 | 1 5 2 2 | 4 11 | (-) 505 | -0.014389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014356
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5972303500 16.2514645147
2 0.9831423763 26.7526649358
3 1.0971720972 29.8555714808
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.446610054041727
@@ 3 2 -108.060698027660692
@@ 3 3 -107.946668306824009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6266 %
Double Excitation Contribution : 4.3734 %
||T1||/||T2|| : 4.6761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.968752 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.091591 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.116694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195578
Printed all double excitations greater than 0.041825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5478 %
Double Excitation Contribution : 3.4522 %
||T1||/||T2|| : 5.2884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.978104 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.043758 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.045656 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.038028 |
| 8 1 2 5 | 1 3 1 1 | 7 21 | 658 | -0.038251 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.075951 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.075011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196518
Printed all double excitations greater than 0.037160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9651 %
Double Excitation Contribution : 2.0349 %
||T1||/||T2|| : 6.9386
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 | 6 | | 0.980109 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.036797 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.040683 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.055030 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | -0.036409 |
| 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | 0.034316 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | 0.036150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197955
Printed all double excitations greater than 0.028530
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4891678203 13.3109335008
2 0.9565049848 26.0278246398
3 1.0628061417 28.9204262633
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.554672583726102
@@ 3 2 -108.087335419218803
@@ 3 3 -107.981034262274960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0633 %
Double Excitation Contribution (+/-): 0.2424 % / 0.6943 %
||T1||/||T2|| : 10.2838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.983527 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.041446 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.029611 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020773 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.029692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9887 %
Double Excitation Contribution (+/-): 0.3022 % / 0.7091 %
||T1||/||T2|| : 9.8937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.979181 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.028647 |
| 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.025021 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.036129 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4848 %
Double Excitation Contribution (+/-): 0.1198 % / 0.3954 %
||T1||/||T2|| : 13.8959
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 | 6 | | 0.971041 |
| 1 3 | 2 1 | 7 | | 0.206722 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.019789 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.017420 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | 0.017317 |
| 5 5 3 1 | 2 6 1 2 | 9 12 | (-) 525 | -0.014389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014356
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.365
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0922626243 29.7219779289
2 1.0952566777 29.8034502664
3 1.7833386551 48.5271133213
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.951577779673087
@@ 4 2 -107.948583726267259
@@ 4 3 -107.260501748871761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8477 %
Double Excitation Contribution : 2.1523 %
||T1||/||T2|| : 6.7426
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 | 5 | | 0.699431 |
| 3 2 | 1 1 | 3 | | 0.699431 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.031610 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.038313 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.031610 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.038313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197836
Printed all double excitations greater than 0.029341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0134 %
Double Excitation Contribution : 1.9866 %
||T1||/||T2|| : 7.0241
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 | 5 | | 0.700037 |
| 3 2 | 1 1 | 3 | | -0.700037 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.031641 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.034132 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.031641 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.034132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198003
Printed all double excitations greater than 0.028189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.5271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7985 %
Double Excitation Contribution : 28.2015 %
||T1||/||T2|| : 1.5956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.846173 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.507865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.169468
Printed all double excitations greater than 0.106210
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 3
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 1.0679765507 29.0611202477
2 1.0960511012 29.8250676282
3 1.7898344366 48.7038725272
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.975863853327937
@@ 4 2 -107.947789302814613
@@ 4 3 -107.254005967378873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.0611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4539 %
Double Excitation Contribution (+/-): 0.1107 % / 0.4353 %
||T1||/||T2|| : 13.4956
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 | 5 | | 0.705131 |
| 3 2 | 1 1 | 3 | | 0.705131 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.016902 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.016902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3788 %
Double Excitation Contribution (+/-): 0.1141 % / 0.5070 %
||T1||/||T2|| : 12.6487
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 | 5 | | 0.704898 |
| 3 2 | 1 1 | 3 | | -0.704898 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.019314 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.019314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9854 %
Double Excitation Contribution (+/-): 0.2783 % / 0.7363 %
||T1||/||T2|| : 9.8771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.990827 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 63 | 0.025589 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 140 | 0.025589 |
| 7 5 2 1 | 1 5 1 1 | 3 5 | (-) 573 | -0.020640 |
| 4 5 5 1 | 1 4 1 1 | 9 4 | (-) 570 | -0.020640 |
| 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | 0.035016 |
| 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | 0.035016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020146
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5830962311 15.8668555747
2 0.7744585147 21.0740881971
3 0.8699599686 23.6728149530
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.460744172946704
@@ 5 2 -108.269381889345965
@@ 5 3 -108.173880435399965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2431 %
Double Excitation Contribution : 1.7569 %
||T1||/||T2|| : 7.4779
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 | 13 | | 0.694805 |
| 7 3 | 1 1 | 16 | | -0.694805 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.028422 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.028203 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | 0.028203 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.028422 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.036495 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.036495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198235
Printed all double excitations greater than 0.026510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8346 %
Double Excitation Contribution : 2.1654 %
||T1||/||T2|| : 6.7217
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 | 13 | | 0.671058 |
| 7 3 | 1 1 | 16 | | 0.671058 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.039343 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.039343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.197823
Printed all double excitations greater than 0.029431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1514 %
Double Excitation Contribution : 3.8486 %
||T1||/||T2|| : 4.9984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.959722 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.044625 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.047804 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.050171 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.080562 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.080562 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.039754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196114
Printed all double excitations greater than 0.039236
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4849167877 13.1952570199
2 0.5285713659 14.3831585194
3 0.8136860535 22.1415238292
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.558923616305904
@@ 5 2 -108.515269038122881
@@ 5 3 -108.230154350465284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6188 %
Double Excitation Contribution (+/-): 0.1184 % / 0.2627 %
||T1||/||T2|| : 16.1667
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 | 13 | | 0.691314 |
| 7 3 | 1 1 | 16 | | 0.691314 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.002707 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.002707 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003300 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003960 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003300 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.002706 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.002706 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003960 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004319 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.003742 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.002971 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003138 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003856 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003455 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003798 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004391 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006557 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003722 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006090 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.002555 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011567 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.003340 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009676 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003591 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.002491 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003402 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005947 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003677 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004319 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003856 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003722 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006090 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009676 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009038 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.003742 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011567 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.003340 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.002971 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003138 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003455 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003798 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004391 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006557 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.009434 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.002491 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004082 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003402 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.002555 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003591 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.002708 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004459 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003986 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004459 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005947 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003677 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003986 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004286 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003941 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002968 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004057 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002743 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005582 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005582 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009065 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.002693 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009065 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004832 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.002783 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003272 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003009 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004609 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003284 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003461 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002685 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003450 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003036 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004787 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008079 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003569 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004966 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.005754 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003075 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.008079 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002685 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003296 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007694 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003831 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004286 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003941 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002968 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004057 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009065 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002743 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005582 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009065 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.002693 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004832 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.002783 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003272 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003009 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005582 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004609 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003461 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.008079 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002685 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004966 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.005754 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003075 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003450 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003569 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003036 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004787 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.008079 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003284 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002685 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007694 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003296 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003831 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003856 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003856 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004082 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009038 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.002708 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.009434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199618
Printed all double excitations greater than 0.002469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5993 %
Double Excitation Contribution (+/-): 0.1019 % / 0.2989 %
||T1||/||T2|| : 15.7655
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 | 13 | | -0.695068 |
| 7 3 | 1 1 | 16 | | 0.695068 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002578 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.002578 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003176 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004091 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003176 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004091 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004388 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.010774 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004473 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.003465 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004118 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003625 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003885 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004675 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006461 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.004165 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.006340 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.002877 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011810 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | 0.003323 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.003218 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003671 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.011072 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004658 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005505 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004072 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004388 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004118 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004165 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006340 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008953 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.003218 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004872 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.010774 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011810 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.003323 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003126 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.004473 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003465 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003625 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003885 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004675 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006461 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003051 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.011072 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003748 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004658 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.002877 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003671 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003126 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004398 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003744 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004398 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005505 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004072 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003744 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004368 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004016 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003069 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004108 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.002886 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005465 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009129 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002770 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005196 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005017 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.002906 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003407 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.003063 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.004678 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003256 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003474 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003032 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003769 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004191 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003209 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005062 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003621 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.007779 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.003790 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003375 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004875 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.006664 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003567 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.002638 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002733 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003305 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003767 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003768 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004368 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004016 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003069 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004108 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005196 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002886 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005465 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009129 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.002770 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005017 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.002906 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003407 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003063 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.003790 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004678 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (+) 764 | -0.002785 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003032 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003474 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004191 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007779 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.002733 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003767 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004875 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.006664 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003567 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002638 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003769 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003375 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003209 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005062 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003256 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003621 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003305 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003768 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004398 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.004909 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.002875 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.002846 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003684 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004475 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004398 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.004909 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.002875 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.002846 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008953 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003748 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004872 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003684 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004475 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199599
Printed all double excitations greater than 0.002532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1085 %
Double Excitation Contribution (+/-): 0.2734 % / 0.6182 %
||T1||/||T2|| : 10.5436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.232619 |
| 5 1 | 1 2 | 7 | | 0.945575 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.032833 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.032833 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.020481 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.020481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018884
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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. 14
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4824369945 13.1277784143
2 1.0087600369 27.4497569410
3 1.0467704075 28.4840717387
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.561403409508586
@@ 6 2 -108.035080367059280
@@ 6 3 -107.997069996481940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5046 %
Double Excitation Contribution : 3.4954 %
||T1||/||T2|| : 5.2544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.972239 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.044703 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.100688 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.078554 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.038799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196474
Printed all double excitations greater than 0.037392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0420 %
Double Excitation Contribution : 2.9580 %
||T1||/||T2|| : 5.7277
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 | 7 | | 0.982165 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.038351 |
| 1 1 5 2 | 5 3 1 1 | 23 7 | 161 | 0.038128 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.051589 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.051276 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.047334 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.063019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.034398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2274 %
Double Excitation Contribution : 3.7726 %
||T1||/||T2|| : 5.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.975087 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | -0.043685 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.081638 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.081192 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.044243 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.049682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196191
Printed all double excitations greater than 0.038846
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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. 14
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4215603442 11.4712404929
2 0.9860067777 26.8306092611
3 1.0323190227 28.0908295542
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.622280059834310
@@ 6 2 -108.057833626323827
@@ 6 3 -108.011521381294742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1577 %
Double Excitation Contribution (+/-): 0.2413 % / 0.6010 %
||T1||/||T2|| : 10.8502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.983774 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.026587 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.037783 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.018806 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1625 %
Double Excitation Contribution (+/-): 0.2328 % / 0.6048 %
||T1||/||T2|| : 10.8810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.276165 |
| 5 2 | 1 1 | 7 | | 0.943758 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.024250 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.024632 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.022198 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.020589 |
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | 0.021742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.018304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9230 %
Double Excitation Contribution (+/-): 0.2953 % / 0.7817 %
||T1||/||T2|| : 9.5840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.935471 |
| 5 2 | 1 1 | 7 | | -0.293274 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.025920 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.036906 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.028005 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.035834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020755
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4824369945 13.1277784143
2 1.0087600369 27.4497569410
3 1.0467704075 28.4840717387
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.561403409508571
@@ 7 2 -108.035080367059280
@@ 7 3 -107.997069996481940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5046 %
Double Excitation Contribution : 3.4954 %
||T1||/||T2|| : 5.2544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.972239 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.044703 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.078554 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.100688 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.038799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196474
Printed all double excitations greater than 0.037392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0420 %
Double Excitation Contribution : 2.9580 %
||T1||/||T2|| : 5.7277
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 | 8 | | 0.982165 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 2 4 1 1 | 17 9 | 201 | 0.038128 |
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.038351 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.051589 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.047334 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.051276 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.063019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.034398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2274 %
Double Excitation Contribution : 3.7726 %
||T1||/||T2|| : 5.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.975087 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.081192 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.081638 |
| 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | -0.043685 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.044243 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.049682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196191
Printed all double excitations greater than 0.038846
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4215603442 11.4712404929
2 0.9860067777 26.8306092611
3 1.0323190227 28.0908295542
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.622280059834310
@@ 7 2 -108.057833626323813
@@ 7 3 -108.011521381294742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1577 %
Double Excitation Contribution (+/-): 0.2413 % / 0.6010 %
||T1||/||T2|| : 10.8502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.983774 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026508 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.037783 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.026587 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.018806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1625 %
Double Excitation Contribution (+/-): 0.2328 % / 0.6048 %
||T1||/||T2|| : 10.8810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.276165 |
| 5 3 | 1 1 | 8 | | 0.943758 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.024250 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | -0.021742 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.022198 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.024632 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.020589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.018304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9230 %
Double Excitation Contribution (+/-): 0.2953 % / 0.7817 %
||T1||/||T2|| : 9.5840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.935471 |
| 5 3 | 1 1 | 8 | | -0.293274 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.028005 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.035834 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.025920 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.036906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020755
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5678606249 15.4522736409
2 0.5830961199 15.8668525492
3 1.3637840557 37.1104519185
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.475979779138697
@@ 8 2 -108.460744284133597
@@ 8 3 -107.680056348323973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5966 %
Double Excitation Contribution : 1.4034 %
||T1||/||T2|| : 8.3818
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 | 6 | | 0.694381 |
| 7 2 | 1 1 | 3 | | -0.694379 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.005042 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.005043 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.004864 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.004863 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006250 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.008180 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006249 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.008180 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.009879 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.005759 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.008600 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013696 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.004792 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.018252 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.009017 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.010136 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008247 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.009040 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009349 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009349 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.010135 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008246 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.009879 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.005757 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.004791 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.018256 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.008600 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013693 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.009018 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.009041 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.007448 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008803 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.007447 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008802 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008892 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008208 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006363 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008486 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.018988 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.004835 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.011788 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.018988 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010481 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.006038 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.006301 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.011789 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.006153 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.008236 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.005430 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.007520 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.007520 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | 0.006154 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.008236 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.016547 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.016547 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005430 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.007784 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008892 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008207 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006363 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008486 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.004835 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.011789 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.011788 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.018988 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.018988 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010482 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.006038 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.006301 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | 0.006154 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.008237 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005430 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.008237 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.007520 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.007520 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.006154 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.016546 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.005430 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.016546 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.007784 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.013202 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.009388 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.016288 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.005758 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | 0.004896 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.007061 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.009018 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008007 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.013140 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.011324 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008198 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.009879 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.017204 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.011247 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.013396 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.015193 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006688 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.009879 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.013201 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.005758 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | -0.004895 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.009018 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.013396 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006687 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.017205 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.011246 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.009386 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.007060 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008009 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.013140 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008197 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.016290 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.015195 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.011325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.004739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2431 %
Double Excitation Contribution : 1.7569 %
||T1||/||T2|| : 7.4778
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 | 6 | | 0.694805 |
| 7 2 | 1 1 | 3 | | 0.694804 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.036504 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.036506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198235
Printed all double excitations greater than 0.026510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.1105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7350 %
Double Excitation Contribution : 4.2650 %
||T1||/||T2|| : 4.7378
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 | 7 | | 0.685961 |
| 7 2 | 2 1 | 4 | | 0.686831 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.047700 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.057555 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.057612 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.047646 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.045572 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.052929 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.052877 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.045517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195688
Printed all double excitations greater than 0.041304
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5285729681 14.3832021185
2 0.5655192104 15.3885605125
3 1.3429950337 36.5447538541
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.515267435885278
@@ 8 2 -108.478321193598831
@@ 8 3 -107.700845370303654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5994 %
Double Excitation Contribution (+/-): 0.1019 % / 0.2988 %
||T1||/||T2|| : 15.7669
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 | 6 | | 0.695060 |
| 7 2 | 1 1 | 3 | | 0.695077 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.002578 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.002578 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003175 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.004091 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003175 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.004091 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004121 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004038 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006346 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004552 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007749 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.003354 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003815 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004840 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004515 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003748 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004515 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.003353 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003815 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004121 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008951 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004554 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004872 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007749 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004037 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006346 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003049 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004842 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003745 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004398 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003743 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004398 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004368 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004017 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003067 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004108 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009129 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.002885 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005196 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.002770 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005010 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002905 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003407 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003062 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005463 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004679 |
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003256 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003475 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.002734 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003769 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.003790 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003033 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003768 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004191 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003208 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005062 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003685 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003375 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004872 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.006662 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | 0.003567 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002639 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.007778 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003306 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003768 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003619 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004368 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004017 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003068 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004108 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.002885 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005463 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005196 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.002770 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009129 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005016 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002905 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003407 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003062 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004679 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (+) 467 | 0.002787 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003033 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003474 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004191 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003620 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.003789 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004876 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.006666 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003566 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002638 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003768 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003375 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003208 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005062 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.007778 |
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003257 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.002734 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003768 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003685 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003306 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003768 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004163 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.006337 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004469 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.007995 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004386 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002874 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.002845 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003464 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004476 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003624 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003883 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004673 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006459 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.005503 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004072 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004397 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004910 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.008698 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004155 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.006326 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005950 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003295 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004387 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004397 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004910 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004166 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.006340 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002873 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.002845 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004476 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008950 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.006326 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004872 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003295 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.008698 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004156 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004475 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003464 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003624 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003883 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004674 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006459 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004072 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003050 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.007996 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003748 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005951 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.005503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199599
Printed all double excitations greater than 0.002532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4527 %
Double Excitation Contribution (+/-): 0.1271 % / 0.4202 %
||T1||/||T2|| : 13.4802
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 | 6 | | 0.697297 |
| 7 2 | 1 1 | 3 | | -0.697262 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.017954 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.017953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9179 %
Double Excitation Contribution (+/-): 0.1859 % / 0.8962 %
||T1||/||T2|| : 9.5610
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 | 7 | | 0.693326 |
| 7 2 | 2 1 | 4 | | 0.693311 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.024055 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.024054 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.021944 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.021948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020805
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.0438404040047544
Iter. 1: Coupled cluster CCSD energy : -109.0488159050135124
Iter. 2: Coupled cluster CCSD energy : -109.0541039362201587
Iter. 3: Coupled cluster CCSD energy : -109.0541293296450505
Iter. 4: Coupled cluster CCSD energy : -109.0542554123742747
Iter. 5: Coupled cluster CCSD energy : -109.0542688324159570
Iter. 6: Coupled cluster CCSD energy : -109.0542694356769715
Iter. 7: Coupled cluster CCSD energy : -109.0542698853826806
Iter. 8: Coupled cluster CCSD energy : -109.0542698780662789
CCSD energy converged to within 0.10D-07 is -109.054269878066
Final 2-norm of the CC vector function: 1.55203199D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7822595676
Total RSTAR energy: -109.0438404040
Total CCSD energy: -109.0542698781
+--------------------------------------------+
! 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: 1001
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 0.9359357339 25.4681068498
2 0.9830628944 26.7505021207
3 1.0245913373 27.8805485367
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.118334144210039
@@ 1 2 -108.071206983715314
@@ 1 3 -108.029678540795501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9496 %
Double Excitation Contribution : 7.0504 %
||T1||/||T2|| : 3.6309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.360769 |
| 2 2 | 1 1 | 11 | | -0.198852 |
| 3 3 | 1 1 | 13 | | -0.198852 |
| 5 5 | 1 1 | 15 | | 0.847832 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.053501 |
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.059721 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.059719 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.080208 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.080208 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.054693 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.054003 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.054690 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.054003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.192821
Printed all double excitations greater than 0.053105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5084 %
Double Excitation Contribution : 8.4916 %
||T1||/||T2|| : 3.2827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.876683 |
| 5 5 | 1 1 | 15 | | 0.345853 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.062023 |
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.067238 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.067232 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.066038 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.066038 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.094978 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.094978 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.086802 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.086792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.191320
Printed all double excitations greater than 0.058281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.3202 %
Double Excitation Contribution : 76.6798 %
||T1||/||T2|| : 0.5515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.249782 |
| 1 1 | 2 2 | 7 | | 0.241261 |
| 5 5 | 1 1 | 15 | | 0.312544 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.300284 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.300179 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.502109 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.501939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.096582
Printed all double excitations greater than 0.175134
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
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 0.8543669912 23.2485084551
2 0.9577635852 26.0620728984
3 1.0141067056 27.5952471967
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.199902886822130
@@ 1 2 -108.096506292893423
@@ 1 3 -108.040163172441297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0991 %
Double Excitation Contribution (+/-): 0.1298 % / 0.7711 %
||T1||/||T2|| : 10.4883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.490673 |
| 1 1 | 2 2 | 7 | | 0.286374 |
| 5 5 | 1 1 | 15 | | 0.806317 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026120 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026120 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.027065 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.027065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5670 %
Double Excitation Contribution (+/-): 0.3092 % / 1.1238 %
||T1||/||T2|| : 8.2936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.802558 |
| 1 1 | 2 2 | 7 | | 0.411994 |
| 5 5 | 1 1 | 15 | | 0.298112 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.024649 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.024649 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.024157 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.024157 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.041623 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.041623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.023942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3900 %
Double Excitation Contribution (+/-): 0.4419 % / 1.1680 %
||T1||/||T2|| : 7.8175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.302786 |
| 1 1 | 2 2 | 7 | | -0.473792 |
| 2 2 | 1 1 | 11 | | -0.493510 |
| 3 3 | 1 1 | 13 | | -0.493510 |
| 5 5 | 1 1 | 15 | | 0.416769 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.026226 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.033865 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.026226 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.033865 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.029785 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.029785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025377
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.5856886457 15.9373987645
2 0.9758379819 26.5539022518
3 1.0872190110 29.5847342279
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.468581232406095
@@ 2 2 -108.078431896177946
@@ 2 3 -107.967050867094585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8471 %
Double Excitation Contribution : 8.1529 %
||T1||/||T2|| : 3.3564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.949007 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.185397 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.113310 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.071710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.191674
Printed all double excitations greater than 0.057106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1007 %
Double Excitation Contribution : 5.8993 %
||T1||/||T2|| : 3.9939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.965459 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.058881 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.049068 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.057427 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.061376 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.062716 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.078591 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.084832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194011
Printed all double excitations greater than 0.048577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0285 %
Double Excitation Contribution : 4.9715 %
||T1||/||T2|| : 4.3720
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 | 5 | | 0.967737 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | -0.047986 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.046291 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.061140 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.048731 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.088587 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.051172 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.079390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.194965
Printed all double excitations greater than 0.044594
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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 0.4849560037 13.1963241420
2 0.9491095126 25.8265836035
3 1.0490876401 28.5471268439
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.569313874353398
@@ 2 2 -108.105160365510045
@@ 2 3 -108.005182237995385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6803 %
Double Excitation Contribution (+/-): 0.2036 % / 1.1161 %
||T1||/||T2|| : 8.6472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.981229 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.032874 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.030227 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.058042 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024186 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.026744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198676
Printed all double excitations greater than 0.022976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2881 %
Double Excitation Contribution (+/-): 0.2550 % / 1.4569 %
||T1||/||T2|| : 7.5772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.976555 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.026947 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.039802 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.028906 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.040282 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.040803 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.027414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7917 %
Double Excitation Contribution (+/-): 17.2358 % / 74.9725 %
||T1||/||T2|| : 0.2907
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 | 5 | | -0.117871 |
| 1 2 | 2 1 | 6 | | 0.121187 |
| 2 1 | 1 2 | 3 | | 0.193746 |
| 6 5 | 2 1 | 12 | | 0.069057 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.549583 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.396734 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.615483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.055827
Printed all double excitations greater than 0.192050
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.5856886457 15.9373987645
2 0.9758379819 26.5539022518
3 1.0872190110 29.5847342279
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.468581232406081
@@ 3 2 -108.078431896177946
@@ 3 3 -107.967050867094585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8471 %
Double Excitation Contribution : 8.1529 %
||T1||/||T2|| : 3.3564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.949007 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.113310 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.185397 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.071710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.191674
Printed all double excitations greater than 0.057106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1007 %
Double Excitation Contribution : 5.8993 %
||T1||/||T2|| : 3.9939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.965459 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.058881 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.049068 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.057427 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.062716 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.061376 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.084832 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.078591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194011
Printed all double excitations greater than 0.048577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0285 %
Double Excitation Contribution : 4.9715 %
||T1||/||T2|| : 4.3720
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 | 6 | | 0.967737 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.046291 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.061140 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | -0.047986 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.048731 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.088587 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.051172 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.079390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.194965
Printed all double excitations greater than 0.044594
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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 0.4849560037 13.1963241420
2 0.9491095126 25.8265836035
3 1.0490876401 28.5471268439
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.569313874353384
@@ 3 2 -108.105160365510045
@@ 3 3 -108.005182237995385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6803 %
Double Excitation Contribution (+/-): 0.2036 % / 1.1161 %
||T1||/||T2|| : 8.6472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.981229 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.058042 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.032874 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024186 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.030227 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.026744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198676
Printed all double excitations greater than 0.022976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2881 %
Double Excitation Contribution (+/-): 0.2550 % / 1.4569 %
||T1||/||T2|| : 7.5772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.976555 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.026947 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.028906 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.039802 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.040803 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.040282 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.027414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7917 %
Double Excitation Contribution (+/-): 17.2358 % / 74.9725 %
||T1||/||T2|| : 0.2907
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 | 6 | | -0.117871 |
| 1 3 | 2 1 | 7 | | 0.121187 |
| 3 1 | 1 2 | 3 | | 0.193746 |
| 7 5 | 2 1 | 12 | | 0.069057 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.549583 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.396734 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.615483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.055827
Printed all double excitations greater than 0.192050
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9939550786 27.0468935316
2 1.0749599947 29.2511494250
3 1.0789578496 29.3599365910
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.060314799451731
@@ 4 2 -107.979309883408803
@@ 4 3 -107.975312028496504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.0469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4189 %
Double Excitation Contribution : 99.5811 %
||T1||/||T2|| : 0.0649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.055381 |
| 8 5 | 1 1 | 7 | | 0.032342 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.523155 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.821458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.012944
Printed all double excitations greater than 0.199581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.2511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5655 %
Double Excitation Contribution : 5.4345 %
||T1||/||T2|| : 4.1715
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 | 5 | | 0.687498 |
| 3 2 | 1 1 | 3 | | 0.687498 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.058122 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.053349 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.053349 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.058122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194490
Printed all double excitations greater than 0.046624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3267 %
Double Excitation Contribution : 4.6733 %
||T1||/||T2|| : 4.5164
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 | 5 | | 0.690323 |
| 3 2 | 1 1 | 3 | | -0.690323 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.047577 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.047577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195271
Printed all double excitations greater than 0.043236
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
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
2 1.07765263D+00 1.66210585D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 1.07765263D+00-1.66210585D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 1.05392807
2 1.07765263
3 1.07765263
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00166211
3 -0.00166211
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9646820462 26.2503337983
2 1.0539159329 28.6785113739
3 1.0784015860 29.3447998884
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.089587831915296
@@ 4 2 -108.000353945212424
@@ 4 3 -107.975868292098951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0062 %
Double Excitation Contribution (+/-): 0.5899 % / 99.4039 %
||T1||/||T2|| : 0.0078
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 | 5 | | -0.005540 |
| 3 2 | 1 1 | 3 | | 0.005540 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.516339 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.823170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.001569
Printed all double excitations greater than 0.199994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7139 %
Double Excitation Contribution (+/-): 0.1328 % / 1.1532 %
||T1||/||T2|| : 8.7611
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 | 5 | | 0.702470 |
| 3 2 | 1 1 | 3 | | 0.702470 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.027769 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.031763 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.031763 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.027769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4290 %
Double Excitation Contribution (+/-): 0.1549 % / 1.4161 %
||T1||/||T2|| : 7.9155
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 | 5 | | 0.701454 |
| 3 2 | 1 1 | 3 | | -0.701454 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.031981 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.038000 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.038000 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.031981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025068
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
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 0.5757957393 15.6681990881
2 0.7731080118 21.0373391438
3 0.8695752578 23.6623464398
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.478474138782815
@@ 5 2 -108.281161866306277
@@ 5 3 -108.184694620253651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8967 %
Double Excitation Contribution : 3.1033 %
||T1||/||T2|| : 5.5879
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 | 13 | | 0.689747 |
| 7 3 | 1 1 | 16 | | -0.689747 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.067272 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.037085 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.067272 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.037085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196872
Printed all double excitations greater than 0.035232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7631 %
Double Excitation Contribution : 3.2369 %
||T1||/||T2|| : 5.4676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | 0.199497 |
| 6 2 | 1 1 | 13 | | 0.664540 |
| 7 3 | 1 1 | 16 | | 0.664540 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.064097 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.037631 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.064097 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.037631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196737
Printed all double excitations greater than 0.035983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8412 %
Double Excitation Contribution : 5.1588 %
||T1||/||T2|| : 4.2877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.945995 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.058165 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.065035 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.063245 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.082121 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.082121 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.045935 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.045935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.194773
Printed all double excitations greater than 0.045426
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
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 0.4773523819 12.9894190663
2 0.5240554863 14.2602751861
3 0.8103610555 22.0510460298
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.576917496207699
@@ 5 2 -108.530214391729103
@@ 5 3 -108.243908822574369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5095 %
Double Excitation Contribution (+/-): 0.1226 % / 0.3679 %
||T1||/||T2|| : 14.2428
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 | 13 | | 0.690651 |
| 7 3 | 1 1 | 16 | | 0.690651 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003060 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003060 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003610 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.004120 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003610 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003609 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003609 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004120 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004114 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003439 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003856 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003937 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003344 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003961 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005232 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008120 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003545 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006576 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.002815 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011235 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008666 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003308 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002852 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006901 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004713 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004114 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003937 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003545 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006576 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.002815 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008666 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009713 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011235 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003439 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003856 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003344 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003961 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005232 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008120 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.009413 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004113 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002852 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003308 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.002935 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004930 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004724 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004930 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006901 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004713 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004724 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004594 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004501 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003445 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004683 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003056 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003096 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007638 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003014 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007638 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010875 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003119 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010875 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005812 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003951 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003096 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003197 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004078 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003026 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004368 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002819 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004589 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003235 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003544 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003014 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003152 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003847 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.002846 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006590 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010192 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.002815 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003952 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003898 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009965 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003654 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004637 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010192 |
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.002815 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003014 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003147 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007780 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005238 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004594 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004501 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003445 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004683 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010875 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003056 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003096 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003096 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007638 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003014 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010875 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003119 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005812 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003951 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003197 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004078 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007638 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004368 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003026 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002819 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004589 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003544 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010192 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003014 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.002815 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003898 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.009965 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003654 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004637 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003152 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003847 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003952 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.002846 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006590 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010192 |
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.002815 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003235 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003014 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007780 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003147 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005238 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003937 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003937 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004113 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009713 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.002935 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.009413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.002802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4824 %
Double Excitation Contribution (+/-): 0.0916 % / 0.4259 %
||T1||/||T2|| : 13.8637
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 | 13 | | -0.694410 |
| 7 3 | 1 1 | 16 | | 0.694410 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003090 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003090 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003637 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004159 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003637 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003297 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003297 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004159 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004373 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012552 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005161 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004262 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004100 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003610 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003692 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005072 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008036 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.003681 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.007429 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.002937 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011266 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003236 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.012322 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005092 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006342 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005059 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004373 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004100 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003681 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007429 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.002937 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006726 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003649 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012552 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011266 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003621 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.005161 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004262 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003610 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003692 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005072 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008036 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003521 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.012322 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003167 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005092 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003236 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003621 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004726 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004507 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004726 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006342 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005059 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004507 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004731 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004588 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003522 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004652 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003121 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003127 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007649 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003044 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011105 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003183 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005510 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005806 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004173 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003508 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004201 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003062 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004432 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.002890 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.004500 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003036 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003453 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003510 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004040 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005087 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.002993 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006746 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003614 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009969 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.004671 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003635 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004239 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.010662 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003819 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004804 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003241 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.002998 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004060 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005149 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004731 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004588 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003522 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004652 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005510 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003121 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003127 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007649 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003044 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011105 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003183 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005806 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004173 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003508 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004201 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004432 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003062 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.004671 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002890 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004500 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003510 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003453 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005087 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009969 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003241 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004060 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004239 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010662 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003819 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004804 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004040 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003635 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.002993 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006746 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003036 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003614 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002998 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005149 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004566 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006573 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003248 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004632 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003376 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003681 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006637 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003374 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004566 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006573 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003248 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004632 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006726 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003376 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003167 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003649 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003681 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006637 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003521 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.002878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6954 %
Double Excitation Contribution (+/-): 0.2110 % / 1.0936 %
||T1||/||T2|| : 8.6977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.243088 |
| 5 1 | 1 2 | 7 | | 0.939571 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.034647 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.034647 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.028668 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.025541 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.028668 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.025541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022844
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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 0.4789509446 13.0329181725
2 0.9971706497 27.1343936717
3 1.0403576663 28.3095721724
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.575318933419354
@@ 6 2 -108.057099228373787
@@ 6 3 -108.013912211805433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7974 %
Double Excitation Contribution : 5.2026 %
||T1||/||T2|| : 4.2686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.963650 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.138926 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088242 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.049598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.194728
Printed all double excitations greater than 0.045619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7133 %
Double Excitation Contribution : 5.2867 %
||T1||/||T2|| : 4.2327
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 | 7 | | 0.968342 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.052833 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.050404 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.059824 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.048569 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.053256 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.081501 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.054522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194642
Printed all double excitations greater than 0.045986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2861 %
Double Excitation Contribution : 6.7139 %
||T1||/||T2|| : 3.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.955230 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.063594 |
| 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | -0.058273 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.096395 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.088443 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.075479 |
| 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.054564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.193169
Printed all double excitations greater than 0.051822
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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 0.4193301466 11.4105537287
2 0.9769084597 26.5830314340
3 1.0215764658 27.7985097101
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.634939731511281
@@ 6 2 -108.077361418398723
@@ 6 3 -108.032693412290811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9256 %
Double Excitation Contribution (+/-): 0.2097 % / 0.8647 %
||T1||/||T2|| : 9.5956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.982195 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028111 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.049057 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.027088 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.021941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6132 %
Double Excitation Contribution (+/-): 0.2176 % / 1.1693 %
||T1||/||T2|| : 8.4324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.215765 |
| 5 2 | 1 1 | 7 | | 0.957374 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.026731 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.029541 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.030357 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.024193 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.027107 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.027054 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.029021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8586 %
Double Excitation Contribution (+/-): 0.2004 % / 1.9410 %
||T1||/||T2|| : 6.7601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.944045 |
| 5 2 | 1 1 | 7 | | -0.219040 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.049398 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.045046 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.041854 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.032613 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.041963 |
| 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.031485 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.032657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197847
Printed all double excitations greater than 0.029267
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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 0.4789509446 13.0329181725
2 0.9971706497 27.1343936717
3 1.0403576663 28.3095721724
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.575318933419354
@@ 7 2 -108.057099228373772
@@ 7 3 -108.013912211805433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7974 %
Double Excitation Contribution : 5.2026 %
||T1||/||T2|| : 4.2686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.963650 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088242 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.138926 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.049598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.194728
Printed all double excitations greater than 0.045619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7133 %
Double Excitation Contribution : 5.2867 %
||T1||/||T2|| : 4.2327
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 | 8 | | 0.968342 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.052833 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.050404 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.059824 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.053256 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.048569 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.081501 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.054522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194642
Printed all double excitations greater than 0.045986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2861 %
Double Excitation Contribution : 6.7139 %
||T1||/||T2|| : 3.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.955230 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.088443 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.096395 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.063594 |
| 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | -0.058273 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.075479 |
| 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.054564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.193169
Printed all double excitations greater than 0.051822
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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 0.4193301466 11.4105537287
2 0.9769084597 26.5830314340
3 1.0215764658 27.7985097101
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.634939731511281
@@ 7 2 -108.077361418398738
@@ 7 3 -108.032693412290826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9256 %
Double Excitation Contribution (+/-): 0.2097 % / 0.8647 %
||T1||/||T2|| : 9.5956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.982195 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.027088 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.049057 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028111 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6132 %
Double Excitation Contribution (+/-): 0.2176 % / 1.1693 %
||T1||/||T2|| : 8.4324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.215765 |
| 5 3 | 1 1 | 8 | | 0.957374 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.026731 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.029541 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.030357 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.027107 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.024193 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.027054 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.029021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8586 %
Double Excitation Contribution (+/-): 0.2004 % / 1.9410 %
||T1||/||T2|| : 6.7601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.944045 |
| 5 3 | 1 1 | 8 | | -0.219040 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.032613 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.041854 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.045046 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.049398 |
| 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.031485 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.041963 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.032657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197847
Printed all double excitations greater than 0.029267
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
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 0.5647755803 15.3683253073
2 0.5757955997 15.6681952898
3 1.1889993672 32.3543186064
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.489494297789008
@@ 8 2 -108.478474278368509
@@ 8 3 -107.865270510863198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0654 %
Double Excitation Contribution : 1.9346 %
||T1||/||T2|| : 7.1198
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 | 6 | | 0.692317 |
| 7 2 | 1 1 | 3 | | -0.692318 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.005633 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.005633 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006322 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006322 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006997 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.008006 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006997 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.008006 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012711 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009313 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.011246 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013252 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019744 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013373 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.013193 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008117 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.010914 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009538 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009538 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.013193 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008117 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012711 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009313 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019744 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.011245 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013252 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013373 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.010914 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008615 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009112 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008615 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009112 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009384 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009362 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007139 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008982 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.021612 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.005729 |
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.005729 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015232 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.021612 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011278 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.008495 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008319 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015232 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007231 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | -0.005791 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005623 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.005976 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.007216 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010122 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006056 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009334 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009334 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | 0.007216 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010122 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.020526 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.020526 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006056 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010944 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009384 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009362 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007139 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008982 |
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.005729 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015232 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015232 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.021612 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.021612 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011278 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.008495 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.005729 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008319 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | 0.005791 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007231 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005623 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.005976 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | 0.007216 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010122 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006056 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010122 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009334 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009334 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.007216 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.020526 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006056 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.020526 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010944 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.015573 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.011032 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019075 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009313 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | 0.005930 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.008467 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013373 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007314 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015813 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.012689 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.009631 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012711 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.014724 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017202 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008472 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.016796 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010709 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012711 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.015573 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009313 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | -0.005930 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013373 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008471 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010709 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.014724 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017202 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.011032 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.008467 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007314 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015813 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.009630 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019075 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.016796 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.012688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.005564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8967 %
Double Excitation Contribution : 3.1033 %
||T1||/||T2|| : 5.5878
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 | 6 | | 0.689746 |
| 7 2 | 1 1 | 3 | | 0.689748 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.067275 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.037085 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.067275 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.037084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196872
Printed all double excitations greater than 0.035233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0413 %
Double Excitation Contribution : 99.9587 %
||T1||/||T2|| : 0.0203
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 | 6 | | 0.006304 |
| 6 3 | 2 1 | 7 | | 0.012907 |
| 7 2 | 1 1 | 3 | | -0.006305 |
| 7 2 | 2 1 | 4 | | -0.012906 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.679482 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.679480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.004065
Printed all double excitations greater than 0.199959
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
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 0.5240535001 14.2602211369
2 0.5567146694 15.1489767645
3 1.0099130975 27.4811333146
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.530216378000546
@@ 8 2 -108.497555208660955
@@ 8 3 -108.044356780570695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4824 %
Double Excitation Contribution (+/-): 0.0917 % / 0.4259 %
||T1||/||T2|| : 13.8637
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 | 6 | | 0.694409 |
| 7 2 | 1 1 | 3 | | 0.694409 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003090 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003090 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003300 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003299 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003637 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.004159 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003637 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.004159 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004101 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003667 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006020 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.005892 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007824 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.003301 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003723 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.006252 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004603 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003168 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004603 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.003301 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003723 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004101 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006725 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.005891 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003650 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007824 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003668 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006020 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003522 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.006252 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004509 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004726 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004509 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004726 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004731 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004590 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003521 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004653 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011104 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003121 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003127 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003044 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005510 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003184 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005807 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004173 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003508 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004200 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007653 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004427 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003060 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.002891 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004500 |
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003036 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003454 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003242 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004062 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004671 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003510 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004043 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005087 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.002994 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006746 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003682 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003634 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004246 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.010659 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | 0.003817 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.004803 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009970 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.002998 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005149 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003616 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004730 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004590 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003521 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004653 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003121 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003044 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007653 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005510 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003184 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011104 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005807 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004173 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003127 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003508 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004200 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003060 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004427 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.002891 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004500 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003510 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003454 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005087 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003616 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004671 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004246 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.010659 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003817 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.004803 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004042 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003634 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.002994 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006746 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009970 |
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003036 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003242 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004062 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003682 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.002998 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005149 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003685 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.007426 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005154 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009444 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004373 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003248 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004634 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.002938 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004263 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006636 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003609 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003693 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005070 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008038 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.006345 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005059 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004566 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006571 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.008749 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006199 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.004219 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005648 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005056 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004373 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004566 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006571 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003684 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.007425 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003248 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004634 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.002938 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006636 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006725 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.004219 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003650 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005056 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.008749 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006199 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005155 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004263 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003609 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003694 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005070 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008038 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005059 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003521 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009444 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003168 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005648 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.006345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.002878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0924 %
Double Excitation Contribution (+/-): 0.1160 % / 0.7916 %
||T1||/||T2|| : 10.4489
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 | 6 | | 0.695642 |
| 7 2 | 1 1 | 3 | | -0.695642 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.034294 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.034294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6541 %
Double Excitation Contribution (+/-): 0.4219 % / 97.9240 %
||T1||/||T2|| : 0.1297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | -0.087779 |
| 8 1 | 1 2 | 2 | | 0.093755 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.684172 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.684179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.025722
Printed all double excitations greater than 0.198339
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.0542698780662789
Iter. 1: Coupled cluster CC3 energy : -109.0616356376289673
Iter. 2: Coupled cluster CC3 energy : -109.0615708413593268
Iter. 3: Coupled cluster CC3 energy : -109.0617513865915242
Iter. 4: Coupled cluster CC3 energy : -109.0617547717542806
Iter. 5: Coupled cluster CC3 energy : -109.0617552987533969
Iter. 6: Coupled cluster CC3 energy : -109.0617556444243945
Iter. 7: Coupled cluster CC3 energy : -109.0617557534684323
Iter. 8: Coupled cluster CC3 energy : -109.0617557878781980
Iter. 9: Coupled cluster CC3 energy : -109.0617557905137431
CC3 energy converged to within 0.10D-07 is -109.061755790514
Final 2-norm of the CC vector function: 7.66029936D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7822595676
Total RSTAR energy: -109.0542698781
Total CC3 energy: -109.0617557905
+--------------------------------------------+
! 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: 1001
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= 1.024591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9257602982 25.1912191605
2 0.9520050905 25.9053762862
3 0.9882946360 26.8928650515
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.135995492319836
@@ 1 2 -108.109750700060587
@@ 1 3 -108.073461154563631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.8157 %
Double Excitation Contribution : 32.1843 %
||T1||/||T2|| : 1.4516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.230583 |
| 5 5 | 1 1 | 15 | | 0.758543 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.194442 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.194392 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.287225 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.287136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.164701
Printed all double excitations greater than 0.113462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.8142 %
Double Excitation Contribution : 39.1858 %
||T1||/||T2|| : 1.2458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.505271 |
| 2 2 | 1 1 | 11 | | -0.198768 |
| 3 3 | 1 1 | 13 | | -0.198767 |
| 5 5 | 1 1 | 15 | | 0.519533 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.178150 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.178031 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.361311 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.361102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.155967
Printed all double excitations greater than 0.125197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1746 %
Double Excitation Contribution : 10.8254 %
||T1||/||T2|| : 2.8701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.816121 |
| 5 5 | 1 1 | 15 | | 0.458470 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.091361 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.091366 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.105979 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.105980 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.119291 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.119129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.188865
Printed all double excitations greater than 0.065804
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.988295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926092 25.200258
2 0.952477 25.918227
3 0.988354 26.894479
Converged root to diff. -0.000059 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.073401834038719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.8841 %
Double Excitation Contribution : 31.1159 %
||T1||/||T2|| : 1.4879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.234728 |
| 5 5 | 1 1 | 15 | | 0.763608 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.191093 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.191032 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.280484 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.280378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.165993
Printed all double excitations greater than 0.111563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.8761 %
Double Excitation Contribution : 40.1239 %
||T1||/||T2|| : 1.2216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.508341 |
| 2 2 | 1 1 | 11 | | -0.197808 |
| 3 3 | 1 1 | 13 | | -0.197806 |
| 5 5 | 1 1 | 15 | | 0.508013 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.181892 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.181732 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.365877 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.365595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.154759
Printed all double excitations greater than 0.126687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0920 %
Double Excitation Contribution : 10.9080 %
||T1||/||T2|| : 2.8579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.815173 |
| 5 5 | 1 1 | 15 | | 0.459315 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.091102 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.091109 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.105716 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.105717 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.121085 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.120846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.188777
Printed all double excitations greater than 0.066054
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= 0.952477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926404 25.208729
2 0.952945 25.930959
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= 0.952945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926400 25.208639
2 0.952940 25.930815
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.108815845880187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.8721 %
Double Excitation Contribution : 30.1279 %
||T1||/||T2|| : 1.5229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.238577 |
| 5 5 | 1 1 | 15 | | 0.768252 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.187909 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.187790 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.274198 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.273990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.167179
Printed all double excitations greater than 0.109778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.0055 %
Double Excitation Contribution : 40.9945 %
||T1||/||T2|| : 1.1997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.511504 |
| 2 2 | 1 1 | 11 | | -0.196907 |
| 3 3 | 1 1 | 13 | | -0.196901 |
| 5 5 | 1 1 | 15 | | 0.496734 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.185488 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.184986 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.370324 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.369442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.153630
Printed all double excitations greater than 0.128054
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.926400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926618 25.214563
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.926618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926617 25.214537
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.135138559994118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.5675 %
Double Excitation Contribution : 29.4325 %
||T1||/||T2|| : 1.5484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.241202 |
| 5 5 | 1 1 | 15 | | 0.771510 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.185659 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.185447 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.269744 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.269375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.168009
Printed all double excitations greater than 0.108503
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
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= 1.014107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8532501655 23.2181180801
2 0.9580928883 26.0710336919
3 1.0122137831 27.5437381547
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.208505625032785
@@ 1 2 -108.103662902232145
@@ 1 3 -108.049542007409400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9385 %
Double Excitation Contribution (+/-): 0.1450 % / 0.9165 %
||T1||/||T2|| : 9.6543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.492742 |
| 1 1 | 2 2 | 7 | | 0.287583 |
| 5 5 | 1 1 | 15 | | 0.803443 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029808 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029808 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.031394 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.031394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2711 %
Double Excitation Contribution (+/-): 0.3767 % / 1.3522 %
||T1||/||T2|| : 7.5392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.797545 |
| 1 1 | 2 2 | 7 | | 0.416981 |
| 5 5 | 1 1 | 15 | | 0.294191 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027885 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027885 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029079 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029079 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.046699 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.046699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8468 %
Double Excitation Contribution (+/-): 0.5897 % / 1.5635 %
||T1||/||T2|| : 6.7411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.305367 |
| 1 1 | 2 2 | 7 | | -0.458781 |
| 2 2 | 1 1 | 11 | | -0.495217 |
| 3 3 | 1 1 | 13 | | -0.495217 |
| 5 5 | 1 1 | 15 | | 0.421484 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.032659 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.043031 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.032659 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.043031 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.034585 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.034585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029348
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= 1.012214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853250 23.218110
2 0.958089 26.070936
3 1.012209 27.543612
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.049546626501026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9385 %
Double Excitation Contribution (+/-): 0.1450 % / 0.9165 %
||T1||/||T2|| : 9.6543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.492735 |
| 1 1 | 2 2 | 7 | | 0.287580 |
| 5 5 | 1 1 | 15 | | 0.803448 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029808 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029808 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.031394 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.031394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2710 %
Double Excitation Contribution (+/-): 0.3767 % / 1.3523 %
||T1||/||T2|| : 7.5391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.797565 |
| 1 1 | 2 2 | 7 | | 0.416955 |
| 5 5 | 1 1 | 15 | | 0.294207 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027885 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027885 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029081 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029081 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.046700 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.046700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8469 %
Double Excitation Contribution (+/-): 0.5897 % / 1.5634 %
||T1||/||T2|| : 6.7412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.305330 |
| 1 1 | 2 2 | 7 | | -0.458810 |
| 2 2 | 1 1 | 11 | | -0.495229 |
| 3 3 | 1 1 | 13 | | -0.495229 |
| 5 5 | 1 1 | 15 | | 0.421451 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.032658 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.043028 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.032658 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.043028 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.034586 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.034586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029347
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= 0.958089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853278 23.218886
2 0.958085 26.070828
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.103670446559903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9406 %
Double Excitation Contribution (+/-): 0.1447 % / 0.9147 %
||T1||/||T2|| : 9.6641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.492692 |
| 1 1 | 2 2 | 7 | | 0.287503 |
| 5 5 | 1 1 | 15 | | 0.803517 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029759 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029759 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.031347 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.031347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2769 %
Double Excitation Contribution (+/-): 0.3752 % / 1.3479 %
||T1||/||T2|| : 7.5522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.797654 |
| 1 1 | 2 2 | 7 | | 0.416853 |
| 5 5 | 1 1 | 15 | | 0.294285 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027817 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027817 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028991 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028991 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.046595 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.046595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026253
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.853278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853341 23.220580
Converged root to diff. -0.000062 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.208415150223090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9462 %
Double Excitation Contribution (+/-): 0.1442 % / 0.9096 %
||T1||/||T2|| : 9.6900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.492624 |
| 1 1 | 2 2 | 7 | | 0.287428 |
| 5 5 | 1 1 | 15 | | 0.803627 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029623 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029623 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.031196 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.031196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020531
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 1.087219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5833697708 15.8742989693
2 0.9729649496 26.4757230652
3 1.0374255886 28.2297862814
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.478386019728418
@@ 2 2 -108.088790840957984
@@ 2 3 -108.024330201887508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3580 %
Double Excitation Contribution : 10.6420 %
||T1||/||T2|| : 2.8977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.935663 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.219006 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.135592 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.087325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.189059
Printed all double excitations greater than 0.065244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9642 %
Double Excitation Contribution : 10.0358 %
||T1||/||T2|| : 2.9940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.942990 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.075910 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.137825 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.082005 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.089040 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.096303 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.105741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.189699
Printed all double excitations greater than 0.063359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5744 %
Double Excitation Contribution : 89.4256 %
||T1||/||T2|| : 0.3439
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 | 5 | | -0.167603 |
| 2 1 | 1 2 | 3 | | 0.209944 |
| 6 5 | 1 1 | 11 | | 0.181318 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.573792 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.193347 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.675193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.065037
Printed all double excitations greater than 0.189130
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= 1.037426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583419 15.875648
2 0.973038 26.477722
3 1.038790 28.266923
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= 1.038790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583419 15.875629
2 0.973037 26.477681
3 1.038757 28.266005
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.022999205092532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4059 %
Double Excitation Contribution : 10.5941 %
||T1||/||T2|| : 2.9050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.935924 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.218396 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.135173 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.087068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.189109
Printed all double excitations greater than 0.065097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1139 %
Double Excitation Contribution : 9.8861 %
||T1||/||T2|| : 3.0191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.943812 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.075501 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.135463 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.081517 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.088882 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.096150 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.103422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.189857
Printed all double excitations greater than 0.062884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5145 %
Double Excitation Contribution : 89.4855 %
||T1||/||T2|| : 0.3428
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 | 5 | | -0.171642 |
| 2 1 | 1 2 | 3 | | 0.205602 |
| 6 5 | 1 1 | 11 | | 0.180749 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.574530 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.193054 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.674747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.064852
Printed all double excitations greater than 0.189194
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= 0.973037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583485 15.877428
2 0.973130 26.480221
Converged root to diff. -0.000093 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.088625562718903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4670 %
Double Excitation Contribution : 10.5330 %
||T1||/||T2|| : 2.9144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.936257 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.217607 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.134642 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.086719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.189174
Printed all double excitations greater than 0.064909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3041 %
Double Excitation Contribution : 9.6959 %
||T1||/||T2|| : 3.0518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.944858 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.075013 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.132272 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.080871 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.088689 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.095968 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.100453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.190057
Printed all double excitations greater than 0.062276
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.583485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583860 15.887647
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.583860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583860 15.887640
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.477895728126185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7726 %
Double Excitation Contribution : 10.2274 %
||T1||/||T2|| : 2.9627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.937922 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.213655 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.131946 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.085007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.189497
Printed all double excitations greater than 0.063961
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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= 1.049088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4849008021 13.1948220292
2 0.9432847021 25.6680824477
3 0.9660039693 26.2863051579
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.576854988431904
@@ 2 2 -108.118471088431505
@@ 2 3 -108.095751821181111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3753 %
Double Excitation Contribution (+/-): 0.2455 % / 1.3792 %
||T1||/||T2|| : 7.7814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.979475 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.037111 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.035369 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.068781 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026119 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.032327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8151 %
Double Excitation Contribution (+/-): 1.9207 % / 9.2641 %
||T1||/||T2|| : 2.8179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.928799 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.192675 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.125094 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.179210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.188484
Printed all double excitations greater than 0.066888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.6501 %
Double Excitation Contribution (+/-): 9.8530 % / 31.4969 %
||T1||/||T2|| : 1.1910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.744545 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.351089 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.298491 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.399561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.153167
Printed all double excitations greater than 0.128608
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.966004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484936 13.195773
2 0.943855 25.683614
3 0.967644 26.330926
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.967644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484937 13.195820
2 0.943847 25.683396
3 0.967612 26.330073
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.094143390042419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3844 %
Double Excitation Contribution (+/-): 0.2443 % / 1.3713 %
||T1||/||T2|| : 7.8036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.979529 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.036972 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.035228 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.068475 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026063 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.032173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2839 %
Double Excitation Contribution (+/-): 1.6293 % / 8.0868 %
||T1||/||T2|| : 3.0483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.936347 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.178207 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.113528 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.164223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.190036
Printed all double excitations greater than 0.062341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.4363 %
Double Excitation Contribution (+/-): 10.7088 % / 34.8550 %
||T1||/||T2|| : 1.0930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.716163 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.370635 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.311635 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.420312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.147562
Printed all double excitations greater than 0.135002
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= 0.943847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484944 13.195991
2 0.943987 25.687181
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= 0.943987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484944 13.195995
2 0.943986 25.687179
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.117769295283296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3863 %
Double Excitation Contribution (+/-): 0.2440 % / 1.3697 %
||T1||/||T2|| : 7.8082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.979540 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.036945 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.035199 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.068424 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026050 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.032146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6475 %
Double Excitation Contribution (+/-): 1.5543 % / 7.7982 %
||T1||/||T2|| : 3.1132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.938196 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.174312 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.110350 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.160503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190418
Printed all double excitations greater than 0.061164
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.484944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485150 13.201610
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.485150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485150 13.201614
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.576605397659662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4277 %
Double Excitation Contribution (+/-): 0.2383 % / 1.3340 %
||T1||/||T2|| : 7.9121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.979787 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.036308 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.034509 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.067025 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025812 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.031489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025078
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 1.087219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5833697708 15.8742989693
2 0.9729649496 26.4757230652
3 1.0374255886 28.2297862814
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.478386019728418
@@ 3 2 -108.088790840957998
@@ 3 3 -108.024330201887508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3580 %
Double Excitation Contribution : 10.6420 %
||T1||/||T2|| : 2.8977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.935663 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.135592 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.219006 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.087325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.189059
Printed all double excitations greater than 0.065244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9642 %
Double Excitation Contribution : 10.0358 %
||T1||/||T2|| : 2.9940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.942990 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.075910 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.082005 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.137825 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.096303 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.089040 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.105741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.189699
Printed all double excitations greater than 0.063359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5744 %
Double Excitation Contribution : 89.4256 %
||T1||/||T2|| : 0.3439
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 | 6 | | -0.167603 |
| 3 1 | 1 2 | 3 | | 0.209944 |
| 7 5 | 1 1 | 11 | | 0.181318 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.573792 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.675193 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.193347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.065037
Printed all double excitations greater than 0.189130
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= 1.037426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583419 15.875648
2 0.973038 26.477722
3 1.038790 28.266923
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= 1.038790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583419 15.875629
2 0.973037 26.477681
3 1.038757 28.266005
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.022999205092532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4059 %
Double Excitation Contribution : 10.5941 %
||T1||/||T2|| : 2.9050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.935924 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.135173 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.218396 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.087068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.189109
Printed all double excitations greater than 0.065097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1139 %
Double Excitation Contribution : 9.8861 %
||T1||/||T2|| : 3.0191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.943812 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.075501 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.081517 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.135463 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.096150 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.088882 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.103422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.189857
Printed all double excitations greater than 0.062884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5145 %
Double Excitation Contribution : 89.4855 %
||T1||/||T2|| : 0.3428
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 | 6 | | -0.171642 |
| 3 1 | 1 2 | 3 | | 0.205602 |
| 7 5 | 1 1 | 11 | | 0.180749 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.574530 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.674747 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.193054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.064852
Printed all double excitations greater than 0.189194
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= 0.973037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583485 15.877428
2 0.973130 26.480221
Converged root to diff. -0.000093 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.088625562718917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4670 %
Double Excitation Contribution : 10.5330 %
||T1||/||T2|| : 2.9144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.936257 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.134642 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.217607 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.086719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.189174
Printed all double excitations greater than 0.064909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3041 %
Double Excitation Contribution : 9.6959 %
||T1||/||T2|| : 3.0518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.944858 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.075013 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.080871 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.132272 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.095968 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.088689 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.100453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.190057
Printed all double excitations greater than 0.062276
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.583485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583860 15.887647
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.583860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583860 15.887640
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.477895728126185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7726 %
Double Excitation Contribution : 10.2274 %
||T1||/||T2|| : 2.9627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.937922 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.131946 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.213655 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.085007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.189497
Printed all double excitations greater than 0.063961
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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= 1.049088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4849008021 13.1948220292
2 0.9432847021 25.6680824477
3 0.9660039693 26.2863051579
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.576854988431904
@@ 3 2 -108.118471088431519
@@ 3 3 -108.095751821181125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3753 %
Double Excitation Contribution (+/-): 0.2455 % / 1.3792 %
||T1||/||T2|| : 7.7814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.979475 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.068781 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.037111 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026119 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.035369 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.032327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8151 %
Double Excitation Contribution (+/-): 1.9207 % / 9.2641 %
||T1||/||T2|| : 2.8179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.928799 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.192675 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.125094 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.179210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.188484
Printed all double excitations greater than 0.066888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.6501 %
Double Excitation Contribution (+/-): 9.8530 % / 31.4969 %
||T1||/||T2|| : 1.1910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.744545 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.351089 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.298491 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.399561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.153167
Printed all double excitations greater than 0.128608
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.966004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484936 13.195773
2 0.943855 25.683614
3 0.967644 26.330926
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.967644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484937 13.195820
2 0.943847 25.683396
3 0.967612 26.330073
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.094143390042419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3844 %
Double Excitation Contribution (+/-): 0.2443 % / 1.3713 %
||T1||/||T2|| : 7.8036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.979529 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.068475 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.036972 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026063 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.035228 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.032173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2839 %
Double Excitation Contribution (+/-): 1.6293 % / 8.0868 %
||T1||/||T2|| : 3.0483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.936347 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.178207 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.113528 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.164223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.190036
Printed all double excitations greater than 0.062341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.4363 %
Double Excitation Contribution (+/-): 10.7088 % / 34.8550 %
||T1||/||T2|| : 1.0930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.716163 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.370635 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.311635 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.420312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.147562
Printed all double excitations greater than 0.135002
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= 0.943847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484944 13.195991
2 0.943987 25.687181
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= 0.943987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484944 13.195995
2 0.943986 25.687179
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.117769295283310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3863 %
Double Excitation Contribution (+/-): 0.2440 % / 1.3697 %
||T1||/||T2|| : 7.8082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.979540 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.068424 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.036945 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026050 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.035199 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.032146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6475 %
Double Excitation Contribution (+/-): 1.5543 % / 7.7982 %
||T1||/||T2|| : 3.1132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.938196 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.174312 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.110350 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.160503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190418
Printed all double excitations greater than 0.061164
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.484944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485150 13.201610
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.485150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485150 13.201614
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.576605397659648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4277 %
Double Excitation Contribution (+/-): 0.2383 % / 1.3340 %
||T1||/||T2|| : 7.9121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.979787 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.067025 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.036308 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025812 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.034509 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.031489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025078
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
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= 1.078958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9107690872 24.7832875595
2 1.0707046665 29.1353560562
3 1.0745891447 29.2410580852
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.150986703272238
@@ 4 2 -107.991051123990118
@@ 4 3 -107.987166645778842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3061 %
Double Excitation Contribution : 99.6939 %
||T1||/||T2|| : 0.0554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.048099 |
| 8 5 | 1 1 | 7 | | 0.026971 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.482060 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.847182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.011065
Printed all double excitations greater than 0.199694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9431 %
Double Excitation Contribution : 7.0569 %
||T1||/||T2|| : 3.6291
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 | 5 | | 0.681545 |
| 3 2 | 1 1 | 3 | | 0.681545 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.060514 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.064043 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.072937 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.072937 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.060514 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.064043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.192814
Printed all double excitations greater than 0.053130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9867 %
Double Excitation Contribution : 6.0133 %
||T1||/||T2|| : 3.9535
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 | 5 | | 0.685437 |
| 3 2 | 1 1 | 3 | | -0.685437 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.053666 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.053294 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.053666 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.053666 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.053666 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.053294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193893
Printed all double excitations greater than 0.049044
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= 1.074589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.910880 24.786319
2 1.070712 29.135557
3 1.074597 29.241272
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.987158783176554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3061 %
Double Excitation Contribution : 99.6939 %
||T1||/||T2|| : 0.0554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.048099 |
| 8 5 | 1 1 | 7 | | 0.026971 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.482060 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.847182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.011065
Printed all double excitations greater than 0.199694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9431 %
Double Excitation Contribution : 7.0569 %
||T1||/||T2|| : 3.6291
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 | 5 | | 0.681545 |
| 3 2 | 1 1 | 3 | | 0.681545 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.060515 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.064043 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.072937 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.072937 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.060515 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.064043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.192814
Printed all double excitations greater than 0.053130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9867 %
Double Excitation Contribution : 6.0133 %
||T1||/||T2|| : 3.9535
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 | 5 | | 0.685437 |
| 3 2 | 1 1 | 3 | | -0.685437 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.053666 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.053294 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.053666 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.053666 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.053666 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.053294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193893
Printed all double excitations greater than 0.049044
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= 1.070712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.910981 24.789044
2 1.070719 29.135735
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.991037199128854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3064 %
Double Excitation Contribution : 99.6936 %
||T1||/||T2|| : 0.0554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.048122 |
| 8 5 | 1 1 | 7 | | 0.026984 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.482154 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.847121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.011071
Printed all double excitations greater than 0.199693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9431 %
Double Excitation Contribution : 7.0569 %
||T1||/||T2|| : 3.6291
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 | 5 | | 0.681546 |
| 3 2 | 1 1 | 3 | | 0.681546 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.060514 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.064043 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.072938 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.072938 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.060514 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.064043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.192814
Printed all double excitations greater than 0.053130
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.910981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.914839 24.894041
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.914839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.914751 24.891634
Converged root to diff. 0.000088 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.147005030838983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3105 %
Double Excitation Contribution : 99.6895 %
||T1||/||T2|| : 0.0558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.048362 |
| 8 5 | 1 1 | 7 | | 0.027290 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.485764 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.844948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.011145
Printed all double excitations greater than 0.199689
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
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= 1.078402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8790066962 23.9189889329
2 1.0484023345 28.5284787298
3 1.0726655129 29.1887134007
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.182749094333943
@@ 4 2 -108.013353456047525
@@ 4 3 -107.989090277597569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0040 %
Double Excitation Contribution (+/-): 0.5903 % / 99.4057 %
||T1||/||T2|| : 0.0063
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 | 5 | | -0.004434 |
| 3 2 | 1 1 | 3 | | 0.004434 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.475170 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.847338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.001262
Printed all double excitations greater than 0.199996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7094 %
Double Excitation Contribution (+/-): 0.1653 % / 4.1254 %
||T1||/||T2|| : 4.7230
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 | 5 | | 0.691671 |
| 3 2 | 1 1 | 3 | | 0.691671 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.056359 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.042474 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.102280 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.102280 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.056359 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.042474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.195662
Printed all double excitations greater than 0.041428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.9614 %
Double Excitation Contribution (+/-): 0.0728 % / 69.9658 %
||T1||/||T2|| : 0.6541
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 | 5 | | 0.386901 |
| 3 2 | 1 1 | 3 | | 0.386901 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.389474 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.412809 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.412809 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.389474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.109474
Printed all double excitations greater than 0.167378
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= 1.072666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.879159 23.923126
2 1.048419 28.528928
3 1.072776 29.191709
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= 1.072776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.879156 23.923046
2 1.048419 28.528919
3 1.072774 29.191652
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.988982290176097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0040 %
Double Excitation Contribution (+/-): 0.5902 % / 99.4058 %
||T1||/||T2|| : 0.0063
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 | 5 | | -0.004434 |
| 3 2 | 1 1 | 3 | | 0.004434 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.475239 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.847297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.001262
Printed all double excitations greater than 0.199996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7360 %
Double Excitation Contribution (+/-): 0.1653 % / 4.0988 %
||T1||/||T2|| : 4.7383
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 | 5 | | 0.691767 |
| 3 2 | 1 1 | 3 | | 0.691767 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.056002 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.042399 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.101887 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.101887 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.056002 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.042399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.195690
Printed all double excitations greater than 0.041299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.7757 %
Double Excitation Contribution (+/-): 0.0727 % / 70.1515 %
||T1||/||T2|| : 0.6512
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 | 5 | | 0.385699 |
| 3 2 | 1 1 | 3 | | 0.385699 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.389946 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.413404 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.413404 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.389946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.109134
Printed all double excitations greater than 0.167600
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= 1.048419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.879795 23.940447
2 1.048510 28.531410
Converged root to diff. -0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.013245716951261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0040 %
Double Excitation Contribution (+/-): 0.5907 % / 99.4054 %
||T1||/||T2|| : 0.0063
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 | 5 | | -0.004418 |
| 3 2 | 1 1 | 3 | | 0.004418 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.475887 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.846921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.001258
Printed all double excitations greater than 0.199996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8415 %
Double Excitation Contribution (+/-): 0.1648 % / 3.9937 %
||T1||/||T2|| : 4.8007
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 | 5 | | 0.692149 |
| 3 2 | 1 1 | 3 | | 0.692149 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.054734 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.042089 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.100242 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.100242 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.054734 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.042089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.195797
Printed all double excitations greater than 0.040785
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.879795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.883951 24.053517
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.883951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.883853 24.050873
Converged root to diff. 0.000097 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.177902442264028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0037 %
Double Excitation Contribution (+/-): 0.5915 % / 99.4048 %
||T1||/||T2|| : 0.0061
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 | 5 | | -0.004279 |
| 3 2 | 1 1 | 3 | | 0.004279 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.479512 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.844818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.001219
Printed all double excitations greater than 0.199996
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
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= 0.869575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5710768176 15.5397906974
2 0.7602954912 20.6886927232
3 0.8676164403 23.6090443035
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.490678972904959
@@ 5 2 -108.301460299348449
@@ 5 3 -108.194139350228880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4208 %
Double Excitation Contribution : 3.5792 %
||T1||/||T2|| : 5.1903
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 | 13 | | 0.688254 |
| 7 3 | 1 1 | 16 | | -0.688254 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079425 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.039285 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079425 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.039285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196388
Printed all double excitations greater than 0.037838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2103 %
Double Excitation Contribution : 3.7897 %
||T1||/||T2|| : 5.0386
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 | 13 | | 0.666717 |
| 7 3 | 1 1 | 16 | | 0.666717 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076385 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.040288 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076385 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.040288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.196174
Printed all double excitations greater than 0.038935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7424 %
Double Excitation Contribution : 6.2576 %
||T1||/||T2|| : 3.8705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.944646 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.062758 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.070469 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.068444 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.093813 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.093813 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.051564 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.051564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.193641
Printed all double excitations greater than 0.050030
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= 0.867616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571082 15.539939
2 0.760304 20.688932
3 0.867616 23.609036
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 -108.194139666190935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4208 %
Double Excitation Contribution : 3.5792 %
||T1||/||T2|| : 5.1903
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 | 13 | | 0.688254 |
| 7 3 | 1 1 | 16 | | -0.688254 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079425 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.039285 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079425 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.039285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196388
Printed all double excitations greater than 0.037838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2102 %
Double Excitation Contribution : 3.7898 %
||T1||/||T2|| : 5.0385
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 | 13 | | 0.666716 |
| 7 3 | 1 1 | 16 | | 0.666716 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076386 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.040288 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076386 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.040288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.196174
Printed all double excitations greater than 0.038935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7424 %
Double Excitation Contribution : 6.2576 %
||T1||/||T2|| : 3.8705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.944643 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.062758 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.070469 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.068444 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.093813 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.093813 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.051564 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.051564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.193641
Printed all double excitations greater than 0.050030
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= 0.760304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571381 15.548071
2 0.760799 20.702399
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= 0.760799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571380 15.548036
2 0.760797 20.702343
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.300958648219023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4412 %
Double Excitation Contribution : 3.5588 %
||T1||/||T2|| : 5.2057
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 | 13 | | 0.688322 |
| 7 3 | 1 1 | 16 | | -0.688322 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078905 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.039204 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078905 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.039204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196409
Printed all double excitations greater than 0.037730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2335 %
Double Excitation Contribution : 3.7665 %
||T1||/||T2|| : 5.0547
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 | 13 | | 0.666694 |
| 7 3 | 1 1 | 16 | | 0.666694 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.075803 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.040235 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.075803 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.040235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038815
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.571380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571858 15.561037
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.571858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571857 15.561008
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.489899252258326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4737 %
Double Excitation Contribution : 3.5263 %
||T1||/||T2|| : 5.2305
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 | 13 | | 0.688430 |
| 7 3 | 1 1 | 16 | | -0.688430 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078065 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.039114 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078065 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.039114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196442
Printed all double excitations greater than 0.037557
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
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= 0.810361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4765440614 12.9674235477
2 0.5221818451 14.2092908141
3 0.8084126859 21.9980281961
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.585211729115272
@@ 5 2 -108.539573945428316
@@ 5 3 -108.253343104618153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4734 %
Double Excitation Contribution (+/-): 0.1287 % / 0.3979 %
||T1||/||T2|| : 13.7438
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 | 13 | | 0.690993 |
| 7 3 | 1 1 | 16 | | 0.690993 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003048 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003048 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003617 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.004128 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003617 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003581 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003581 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004128 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004406 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003864 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004016 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004040 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003454 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004056 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005357 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008353 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.004313 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007501 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012307 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009693 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003267 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.007096 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004736 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004406 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004040 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004313 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007501 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009693 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009538 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012307 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003864 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004016 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003454 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004056 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005357 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008353 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.009675 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004155 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003267 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004874 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004704 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004874 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.007096 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004736 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004704 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004738 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004608 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003735 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004735 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003249 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003149 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007828 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003032 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007828 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011172 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003166 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011172 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006277 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004158 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003149 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003249 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004095 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003123 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004692 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004553 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003267 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003558 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003006 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003314 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004103 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003017 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006870 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010396 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004003 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004457 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010824 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003801 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004879 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010396 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003006 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003158 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007848 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005303 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004738 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004608 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003735 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004735 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011172 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003249 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003149 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003149 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007828 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003032 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011172 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003166 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006277 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004158 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003249 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004095 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007828 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004692 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003123 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004553 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003558 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010396 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003006 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004457 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010824 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003801 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004879 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003314 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004103 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004003 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003017 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006870 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010396 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003267 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003006 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007848 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003158 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005303 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004040 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004040 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004155 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009538 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.009675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.002903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4483 %
Double Excitation Contribution (+/-): 0.0995 % / 0.4522 %
||T1||/||T2|| : 13.4260
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 | 13 | | -0.694558 |
| 7 3 | 1 1 | 16 | | 0.694558 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003037 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003037 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003614 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004129 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003614 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003299 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003299 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004129 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004620 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012287 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005701 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004450 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004185 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003719 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003782 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005204 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008221 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.004493 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.008408 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012349 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.002973 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003180 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.012539 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005100 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006536 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005075 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004620 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004185 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004493 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008408 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007681 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.002973 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003983 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012287 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012349 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003553 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.005701 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004450 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003719 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003782 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005204 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008221 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003684 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.012539 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003169 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005100 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003180 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003553 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004659 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004459 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004659 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006536 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005075 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004459 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004864 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004690 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003794 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004685 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003298 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003162 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007808 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003050 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011390 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003222 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005668 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006097 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004355 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003551 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004212 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003148 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004696 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.002977 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.004455 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003048 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003461 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003554 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004302 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005136 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003130 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.007021 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003641 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010175 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.004750 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003664 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004797 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.011498 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003967 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005020 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003190 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004048 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005218 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004864 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004690 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003794 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004685 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005668 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003298 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003162 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007808 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003050 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011390 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003222 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006097 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004355 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003551 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004212 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004696 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003148 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.004750 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002977 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004455 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003554 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003461 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005136 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010175 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003190 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004048 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004797 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011498 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003967 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005020 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004302 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003664 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003130 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.007021 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003048 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003641 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005218 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004639 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006788 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003263 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004813 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003542 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003738 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006806 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003488 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004639 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006788 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003263 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004813 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007681 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003542 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003169 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003983 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003738 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006806 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003684 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.002971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2602 %
Double Excitation Contribution (+/-): 0.2547 % / 1.4851 %
||T1||/||T2|| : 7.5152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.244513 |
| 5 1 | 1 2 | 7 | | 0.937133 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.039299 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.039299 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.042384 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.028481 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.042384 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.028481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198253
Printed all double excitations greater than 0.026380
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= 0.808413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476546 12.967465
2 0.522184 14.209358
3 0.808411 21.997977
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.253344984769456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4734 %
Double Excitation Contribution (+/-): 0.1287 % / 0.3979 %
||T1||/||T2|| : 13.7439
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 | 13 | | 0.690993 |
| 7 3 | 1 1 | 16 | | 0.690993 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003048 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003048 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003617 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.004128 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003617 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003581 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003581 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004128 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004406 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003864 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004016 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004040 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003454 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004056 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005357 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008353 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.004312 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007501 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012307 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009693 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003267 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.007096 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004736 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004406 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004040 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004312 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007501 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009693 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009538 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012307 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003864 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004016 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003454 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004056 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005357 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008353 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.009675 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004155 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003267 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004874 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004704 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004874 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.007096 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004736 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004704 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004738 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004608 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003735 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004735 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003249 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003149 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007828 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003032 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007828 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011172 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003166 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011172 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006277 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004158 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003149 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003249 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004095 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003123 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004692 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004553 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003267 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003558 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003006 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003314 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004103 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003017 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006870 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010396 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004003 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004457 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010824 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003801 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004879 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010396 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003006 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003158 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007848 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005303 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004738 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004608 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003735 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004735 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011172 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003249 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003149 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003149 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007828 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003032 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011172 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003166 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006277 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004158 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003249 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004095 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007828 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004692 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003123 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004553 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003558 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010396 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003006 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004457 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010824 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003801 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004879 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003314 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004103 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004003 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003017 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006870 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010396 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003267 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003006 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007848 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003158 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005303 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004040 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004040 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004155 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009538 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.009675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.002903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4483 %
Double Excitation Contribution (+/-): 0.0995 % / 0.4522 %
||T1||/||T2|| : 13.4260
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 | 13 | | -0.694558 |
| 7 3 | 1 1 | 16 | | 0.694558 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003037 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003037 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003614 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004129 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003614 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003299 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003299 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004129 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004620 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012287 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005701 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004450 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004185 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003719 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003782 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005204 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008221 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.004493 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.008408 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012349 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.002973 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003180 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.012539 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005100 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006536 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005075 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004620 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004185 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004493 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008408 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007681 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.002973 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003983 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012287 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012349 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003553 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.005701 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004450 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003719 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003782 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005204 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008221 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003684 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.012539 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003169 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005100 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003180 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003553 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004659 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004459 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004659 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006536 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005075 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004459 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004864 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004690 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003794 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004685 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003298 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003162 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007808 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003050 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011390 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003222 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005668 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006097 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004355 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003551 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004212 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003148 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004696 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.002977 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.004455 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003048 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003461 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003554 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004302 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005136 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003130 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.007021 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003641 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010175 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.004750 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003664 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004797 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.011498 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003967 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005020 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003190 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004048 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005218 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004864 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004690 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003794 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004685 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005668 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003298 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003162 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007808 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003050 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011390 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003222 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006097 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004355 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003551 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004212 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004696 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003148 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.004750 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002977 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004455 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003554 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003461 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005136 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010175 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003190 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004048 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004797 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011498 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003967 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005020 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004302 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003664 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003130 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.007021 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003048 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003641 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005218 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004639 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006788 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003263 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004813 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003542 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003738 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006806 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003488 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004639 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006788 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003263 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004813 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007681 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003542 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003169 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003983 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003738 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006806 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003684 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.002971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2602 %
Double Excitation Contribution (+/-): 0.2547 % / 1.4851 %
||T1||/||T2|| : 7.5152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.244513 |
| 5 1 | 1 2 | 7 | | 0.937133 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.039299 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.039299 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.042384 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.028481 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.042384 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.028481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198253
Printed all double excitations greater than 0.026380
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= 0.522184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476831 12.975218
2 0.522594 14.220498
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= 0.522594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476830 12.975210
2 0.522593 14.220486
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.539162540464417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4760 %
Double Excitation Contribution (+/-): 0.1281 % / 0.3958 %
||T1||/||T2|| : 13.7784
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 | 13 | | 0.690970 |
| 7 3 | 1 1 | 16 | | 0.690970 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003050 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003050 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003616 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.004127 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003616 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003582 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003582 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004127 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004388 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003828 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004006 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004034 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003444 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004044 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005344 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008335 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.004254 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007430 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012237 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009625 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003272 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.007080 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004731 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004388 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004034 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004254 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007430 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009625 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009543 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012237 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003828 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004006 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003444 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004044 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005344 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008335 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.009644 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004149 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003272 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004879 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004706 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004879 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.007080 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004731 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004706 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004733 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004603 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003714 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004733 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003237 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003147 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007816 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003030 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007816 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011157 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003164 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011157 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006243 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004144 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003147 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003246 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004093 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003118 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004673 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004556 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003265 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003558 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003006 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003294 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004083 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003005 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006852 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010386 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004000 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004406 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010758 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003787 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004863 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010386 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003006 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003157 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007843 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005302 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004733 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004603 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003714 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004733 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011157 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003237 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003147 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003147 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007816 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003030 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011157 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003164 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006243 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004144 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003246 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004093 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007816 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004673 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003118 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004556 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003558 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010386 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003006 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004406 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010758 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003787 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004863 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003294 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004083 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004000 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003005 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006852 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010386 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003265 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003006 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007843 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003157 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005302 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004034 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004034 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004149 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009543 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.009644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.002895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4509 %
Double Excitation Contribution (+/-): 0.0989 % / 0.4502 %
||T1||/||T2|| : 13.4573
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 | 13 | | -0.694555 |
| 7 3 | 1 1 | 16 | | 0.694555 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003040 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003040 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003614 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004130 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003614 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003296 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003296 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004130 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004605 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012305 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005668 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004440 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004180 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003709 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003770 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005194 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008206 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.004434 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.008343 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012276 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003184 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.012514 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005097 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006517 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005073 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004605 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004180 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004434 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008343 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007614 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003965 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012305 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012276 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003555 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.005668 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004440 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003709 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003770 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005194 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008206 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003673 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.012514 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003169 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005097 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003184 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003555 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004663 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004460 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004663 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006517 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005073 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004460 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004859 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004685 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003773 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004684 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003285 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003160 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007795 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003049 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011373 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003220 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005660 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006070 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004343 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003548 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004211 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003144 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004681 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.002971 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.004457 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003047 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003461 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003552 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004283 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005133 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003120 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.007004 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003638 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010160 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.004745 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003661 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004744 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.011435 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003956 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005006 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003192 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.002971 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004047 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005215 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004859 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004685 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003773 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004684 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005660 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003285 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003160 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007795 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003049 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011373 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003220 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006070 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004343 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003548 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004211 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004681 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003144 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.004745 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002971 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004457 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003552 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003461 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005133 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010160 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003192 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004047 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004744 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011435 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003956 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005006 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004283 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003661 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003120 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.007004 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003047 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003638 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002971 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005215 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004635 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006777 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003261 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004801 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003528 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003734 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006797 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003480 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004635 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006777 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003261 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004801 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007614 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003528 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003169 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003965 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003734 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006797 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003673 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.002964
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.476830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476876 12.976453
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.584879884949018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4764 %
Double Excitation Contribution (+/-): 0.1280 % / 0.3956 %
||T1||/||T2|| : 13.7833
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 | 13 | | 0.690970 |
| 7 3 | 1 1 | 16 | | 0.690970 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003048 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003048 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003614 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.004126 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003614 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003582 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003582 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004126 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004382 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003824 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004005 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004032 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003440 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004043 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005343 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008330 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.004252 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007425 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012232 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009622 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003272 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.007078 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004731 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004382 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004032 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004252 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007425 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009622 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009542 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012232 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003824 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004005 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003440 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004043 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005343 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008330 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.009637 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004147 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003272 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004879 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004704 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004879 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.007078 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004731 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004704 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004728 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004601 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003711 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004732 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003234 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003148 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007815 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003031 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007815 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011153 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003163 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011153 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006240 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004143 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003148 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003244 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004093 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003117 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004671 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004556 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003264 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003557 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003005 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003293 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004082 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003004 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006852 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010384 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003996 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004404 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010753 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003785 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004862 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010384 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003005 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003156 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007840 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005301 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004728 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004601 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003711 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004732 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011153 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003234 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003148 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003148 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007815 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003031 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011153 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003163 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006240 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004143 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003244 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004093 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007815 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004671 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003117 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004556 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003557 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010384 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003005 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004404 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010753 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003785 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004862 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003293 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004082 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003996 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003004 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006852 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010384 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003264 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003005 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007840 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003156 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005301 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004032 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004032 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004147 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009542 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.009637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.002894
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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= 1.040358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4783129129 13.0155564464
2 0.9913496699 26.9759967538
3 1.0377633396 28.2389769535
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.583442877581305
@@ 6 2 -108.070406120622323
@@ 6 3 -108.023992450892109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6998 %
Double Excitation Contribution : 6.3002 %
||T1||/||T2|| : 3.8565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.957963 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.156947 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.101180 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.193597
Printed all double excitations greater than 0.050200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2256 %
Double Excitation Contribution : 6.7744 %
||T1||/||T2|| : 3.7096
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 | 7 | | 0.960287 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061984 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.077241 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.065463 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.053447 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.063024 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.088657 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.073169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193107
Printed all double excitations greater than 0.052055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1734 %
Double Excitation Contribution : 11.8266 %
||T1||/||T2|| : 2.7305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.920726 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.156668 |
| 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | -0.079217 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.110725 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.100369 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.087331 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.116619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.187801
Printed all double excitations greater than 0.068780
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= 1.037763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478313 13.015563
2 0.991355 26.976134
3 1.037769 28.239120
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.023987189145828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7000 %
Double Excitation Contribution : 6.3000 %
||T1||/||T2|| : 3.8566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.957964 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.156944 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.101180 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.193598
Printed all double excitations greater than 0.050200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2256 %
Double Excitation Contribution : 6.7744 %
||T1||/||T2|| : 3.7096
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 | 7 | | 0.960287 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061985 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.077237 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.065463 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.053447 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.063024 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.088657 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.073169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193107
Printed all double excitations greater than 0.052055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1754 %
Double Excitation Contribution : 11.8246 %
||T1||/||T2|| : 2.7307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.920737 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.156650 |
| 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | -0.079214 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.110718 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.100352 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.087331 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.116605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.187803
Printed all double excitations greater than 0.068774
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= 0.991355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478332 13.016067
2 0.991461 26.979034
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= 0.991461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478332 13.016066
2 0.991461 26.979028
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.070294707105688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7186 %
Double Excitation Contribution : 6.2814 %
||T1||/||T2|| : 3.8626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.958065 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.156646 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.100964 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193617
Printed all double excitations greater than 0.050126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2511 %
Double Excitation Contribution : 6.7489 %
||T1||/||T2|| : 3.7172
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 | 7 | | 0.960424 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061738 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.076851 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.065384 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.053391 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.062771 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.088552 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.072906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193133
Printed all double excitations greater than 0.051957
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.478332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478559 13.022242
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.478559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478559 13.022241
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.583197215465532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8852 %
Double Excitation Contribution : 6.1148 %
||T1||/||T2|| : 3.9184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.958947 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.153975 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.099016 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.055497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193789
Printed all double excitations greater than 0.049456
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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= 1.021576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4184978027 11.3879045008
2 0.9718831974 26.4462870908
3 1.0149443057 27.6180394542
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.643257987795067
@@ 6 2 -108.089872593146040
@@ 6 3 -108.046811484810434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7361 %
Double Excitation Contribution (+/-): 0.2447 % / 1.0192 %
||T1||/||T2|| : 8.8385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.981169 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031023 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.055988 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.031107 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0184 %
Double Excitation Contribution (+/-): 0.2853 % / 1.6963 %
||T1||/||T2|| : 7.0331
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 | 7 | | 0.961764 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.031156 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.053096 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.033509 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.033806 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.030208 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.041513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7971 %
Double Excitation Contribution (+/-): 1.8790 % / 11.3240 %
||T1||/||T2|| : 2.5640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.899540 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.205171 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.125230 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.210949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.186330
Printed all double excitations greater than 0.072672
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= 1.014944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418495 11.387825
2 0.971888 26.446427
3 1.014997 27.619486
Converged root to diff. -0.000053 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.046758316677909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7361 %
Double Excitation Contribution (+/-): 0.2447 % / 1.0192 %
||T1||/||T2|| : 8.8387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.981169 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031024 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.055987 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.031105 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0197 %
Double Excitation Contribution (+/-): 0.2850 % / 1.6953 %
||T1||/||T2|| : 7.0355
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 | 7 | | 0.961752 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.031162 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.053014 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.033508 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.033800 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.030207 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.041522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198010
Printed all double excitations greater than 0.028145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9194 %
Double Excitation Contribution (+/-): 1.8559 % / 11.2247 %
||T1||/||T2|| : 2.5778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.900106 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.204118 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.124370 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.209800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.186461
Printed all double excitations greater than 0.072334
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= 0.971888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418525 11.388657
2 0.971990 26.449194
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= 0.971990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418526 11.388659
2 0.971990 26.449192
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.089765832364009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7386 %
Double Excitation Contribution (+/-): 0.2442 % / 1.0172 %
||T1||/||T2|| : 8.8474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.981184 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.030981 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.055913 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.031060 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0307 %
Double Excitation Contribution (+/-): 0.2840 % / 1.6853 %
||T1||/||T2|| : 7.0555
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 | 7 | | 0.961791 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.031021 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.052697 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.033467 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.033633 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.030159 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.041262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028066
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418859 11.397720
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418859 11.397723
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.642897166486051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7680 %
Double Excitation Contribution (+/-): 0.2388 % / 0.9931 %
||T1||/||T2|| : 8.9538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.981356 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.030493 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.054867 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030443 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.024789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022199
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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= 1.040358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4783129129 13.0155564464
2 0.9913496699 26.9759967538
3 1.0377633396 28.2389769535
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.583442877581305
@@ 7 2 -108.070406120622323
@@ 7 3 -108.023992450892109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6998 %
Double Excitation Contribution : 6.3002 %
||T1||/||T2|| : 3.8565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.957963 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.101180 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.156947 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.193597
Printed all double excitations greater than 0.050200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2256 %
Double Excitation Contribution : 6.7744 %
||T1||/||T2|| : 3.7096
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 | 8 | | 0.960287 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061984 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.077241 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.065463 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.063024 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.053447 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.088657 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.073169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193107
Printed all double excitations greater than 0.052055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1734 %
Double Excitation Contribution : 11.8266 %
||T1||/||T2|| : 2.7305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.920726 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.100369 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.110725 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.156668 |
| 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | -0.079217 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.087331 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.116619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.187801
Printed all double excitations greater than 0.068780
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= 1.037763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478313 13.015563
2 0.991355 26.976134
3 1.037769 28.239120
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.023987189145842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7000 %
Double Excitation Contribution : 6.3000 %
||T1||/||T2|| : 3.8566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.957964 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.101180 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.156944 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.193598
Printed all double excitations greater than 0.050200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2256 %
Double Excitation Contribution : 6.7744 %
||T1||/||T2|| : 3.7096
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 | 8 | | 0.960287 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061985 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.077237 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.065463 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.063024 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.053447 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.088657 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.073169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193107
Printed all double excitations greater than 0.052055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1754 %
Double Excitation Contribution : 11.8246 %
||T1||/||T2|| : 2.7307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.920737 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.100352 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.110718 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.156650 |
| 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | -0.079214 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.087331 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.116605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.187803
Printed all double excitations greater than 0.068774
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= 0.991355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478332 13.016067
2 0.991461 26.979034
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= 0.991461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478332 13.016066
2 0.991461 26.979028
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.070294707105688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7186 %
Double Excitation Contribution : 6.2814 %
||T1||/||T2|| : 3.8626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.958065 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.100964 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.156646 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193617
Printed all double excitations greater than 0.050126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2511 %
Double Excitation Contribution : 6.7489 %
||T1||/||T2|| : 3.7172
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 | 8 | | 0.960424 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061738 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.076851 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.065384 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.062771 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.053391 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.088552 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.072906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193133
Printed all double excitations greater than 0.051957
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.478332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478559 13.022242
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.478559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478559 13.022241
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.583197215465532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8852 %
Double Excitation Contribution : 6.1148 %
||T1||/||T2|| : 3.9184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.958947 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.099016 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.153975 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193789
Printed all double excitations greater than 0.049456
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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= 1.021576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4184978027 11.3879045008
2 0.9718831974 26.4462870908
3 1.0149443057 27.6180394542
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.643257987795067
@@ 7 2 -108.089872593146040
@@ 7 3 -108.046811484810434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7361 %
Double Excitation Contribution (+/-): 0.2447 % / 1.0192 %
||T1||/||T2|| : 8.8385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.981169 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.031107 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.055988 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031023 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0184 %
Double Excitation Contribution (+/-): 0.2853 % / 1.6963 %
||T1||/||T2|| : 7.0331
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 | 8 | | 0.961764 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.031156 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.053096 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.033509 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.033806 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.030208 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.041513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7971 %
Double Excitation Contribution (+/-): 1.8790 % / 11.3240 %
||T1||/||T2|| : 2.5640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.899540 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.125230 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.205171 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.210949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.186330
Printed all double excitations greater than 0.072672
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= 1.014944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418495 11.387825
2 0.971888 26.446427
3 1.014997 27.619486
Converged root to diff. -0.000053 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.046758316677909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7361 %
Double Excitation Contribution (+/-): 0.2447 % / 1.0192 %
||T1||/||T2|| : 8.8387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.981169 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.031105 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.055987 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031024 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0197 %
Double Excitation Contribution (+/-): 0.2850 % / 1.6953 %
||T1||/||T2|| : 7.0355
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 | 8 | | 0.961752 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.031162 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.053014 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.033508 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.033800 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.030207 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.041522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198010
Printed all double excitations greater than 0.028145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9194 %
Double Excitation Contribution (+/-): 1.8559 % / 11.2247 %
||T1||/||T2|| : 2.5778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.900106 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.124370 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.204118 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.209800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.186461
Printed all double excitations greater than 0.072334
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= 0.971888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418525 11.388657
2 0.971990 26.449194
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= 0.971990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418526 11.388659
2 0.971990 26.449192
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.089765832364009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7386 %
Double Excitation Contribution (+/-): 0.2442 % / 1.0172 %
||T1||/||T2|| : 8.8474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.981184 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.031060 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.055913 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.030981 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0307 %
Double Excitation Contribution (+/-): 0.2840 % / 1.6853 %
||T1||/||T2|| : 7.0555
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 | 8 | | 0.961791 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.031021 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.052697 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.033467 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.033633 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.030159 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.041262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028066
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418859 11.397720
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418859 11.397723
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.642897166486051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7680 %
Double Excitation Contribution (+/-): 0.2388 % / 0.9931 %
||T1||/||T2|| : 8.9538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.981356 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030443 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.054867 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.030493 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022199
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
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= 1.188999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5608619010 15.2618286773
2 0.5700254979 15.5111828315
3 1.0953664803 29.8064381458
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.500893889495615
@@ 8 2 -108.491730292663220
@@ 8 3 -107.966389310228266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9645 %
Double Excitation Contribution : 2.0355 %
||T1||/||T2|| : 6.9375
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 | 6 | | 0.692207 |
| 7 2 | 1 1 | 3 | | -0.692207 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006348 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006348 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006923 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.007909 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006923 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.007909 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013130 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009672 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.010614 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.012953 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019779 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013692 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.013205 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.007970 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.010860 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009520 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009520 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.013205 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.007970 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013130 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009672 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019779 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.010614 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.012953 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013692 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.010860 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008459 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008927 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008459 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008927 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009681 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009549 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007786 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009091 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022145 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.005764 |
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.005764 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015580 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022145 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012049 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.008943 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008423 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015580 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007732 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | -0.005884 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006161 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.007246 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010173 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006022 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009451 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009451 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | 0.007246 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010173 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.020889 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.020889 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006022 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011037 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009681 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009549 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007786 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009091 |
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.005764 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015580 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015580 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022145 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022145 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012049 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.008943 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.005764 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008423 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | 0.005884 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007732 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006161 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | 0.007246 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010173 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006022 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010173 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009451 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009451 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.007246 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.020889 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006022 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.020889 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011037 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.018023 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.012576 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019515 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009672 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | 0.005837 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.008923 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013692 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007495 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016213 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.013074 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.009689 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013130 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.017571 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.016759 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.011245 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.017170 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009933 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013130 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.018023 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009672 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | -0.005837 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013692 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.011245 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009933 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.017571 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.016759 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.012576 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.008923 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007495 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016213 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.009689 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019515 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.017170 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.013074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.005707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3466 %
Double Excitation Contribution : 3.6534 %
||T1||/||T2|| : 5.1353
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 | 6 | | 0.688006 |
| 7 2 | 1 1 | 3 | | 0.688006 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081351 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.039484 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081351 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.039484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0137 %
Double Excitation Contribution : 99.9863 %
||T1||/||T2|| : 0.0117
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 | 6 | | 0.008200 |
| 7 2 | 1 1 | 3 | | -0.008200 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.679900 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.679900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.002340
Printed all double excitations greater than 0.199986
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= 1.095366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561088 15.267992
2 0.570362 15.520351
3 1.097949 29.876718
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= 1.097949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561083 15.267839
2 0.570354 15.520118
3 1.097880 29.874847
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.963875318931315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9674 %
Double Excitation Contribution : 2.0326 %
||T1||/||T2|| : 6.9425
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 | 6 | | 0.692215 |
| 7 2 | 1 1 | 3 | | -0.692215 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006344 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006344 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006921 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.007911 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006921 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.007911 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013122 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009666 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.010618 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.012965 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019785 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013686 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.013197 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.007973 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.010854 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009521 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009521 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.013197 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.007973 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013122 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009666 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019785 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.010618 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.012965 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013686 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.010854 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008459 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008931 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008459 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008931 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009673 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009545 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007767 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009088 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022132 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.005764 |
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.005764 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015572 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022132 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012027 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.008935 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008422 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015572 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007717 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | -0.005881 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006156 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.007246 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010172 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006022 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009446 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009446 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | 0.007246 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010172 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.020881 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.020881 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006022 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011036 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009673 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009545 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007767 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009088 |
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.005764 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015572 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015572 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022132 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022132 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012027 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.008935 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.005764 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008422 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | 0.005881 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007717 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006156 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | 0.007246 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010172 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006022 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010172 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009446 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009446 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.007246 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.020881 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006022 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.020881 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011036 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.017966 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.012539 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019490 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009666 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | 0.005839 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.008915 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013686 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007482 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016196 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.013057 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.009682 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013122 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.017513 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.016773 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.011191 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.017148 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009954 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013122 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.017966 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009666 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | -0.005839 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013686 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.011191 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009954 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.017513 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.016773 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.012539 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.008915 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007482 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016196 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.009682 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019490 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.017148 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.013057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197957
Printed all double excitations greater than 0.005703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3707 %
Double Excitation Contribution : 3.6293 %
||T1||/||T2|| : 5.1530
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 | 6 | | 0.688085 |
| 7 2 | 1 1 | 3 | | 0.688085 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080728 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.039417 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080728 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.039417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196337
Printed all double excitations greater than 0.038102
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0134 %
Double Excitation Contribution : 99.9866 %
||T1||/||T2|| : 0.0116
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 | 6 | | 0.008075 |
| 7 2 | 1 1 | 3 | | -0.008075 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.679866 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.679866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.002313
Printed all double excitations greater than 0.199987
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= 0.570354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562138 15.296557
2 0.571860 15.561106
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= 0.571860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562136 15.296491
2 0.571857 15.561013
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.489899062295720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9807 %
Double Excitation Contribution : 2.0193 %
||T1||/||T2|| : 6.9659
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 | 6 | | 0.692234 |
| 7 2 | 1 1 | 3 | | -0.692234 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006326 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006326 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006918 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.007919 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006918 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.007919 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013084 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009626 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.010654 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013025 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019807 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013651 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.013174 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.007990 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.010839 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009526 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009526 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.013174 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.007990 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013084 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009626 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019807 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.010654 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013025 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013651 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.010839 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008463 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008951 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008463 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008951 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009648 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009528 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007684 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009084 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022086 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.005764 |
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.005764 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015533 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022086 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011917 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.008882 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008410 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015533 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007651 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | -0.005871 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006129 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.007246 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010165 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006022 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009428 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009428 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | 0.007246 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010165 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.020844 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.020844 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006022 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011031 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009648 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009528 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007684 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009084 |
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.005764 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015533 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015533 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022086 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022086 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011917 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.008882 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.005764 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008410 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | 0.005871 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007651 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006129 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | 0.007246 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010165 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006022 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010165 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009428 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009428 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.007246 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.020844 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006022 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.020844 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011031 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.017637 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.012329 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019403 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009626 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | 0.005845 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.008865 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013651 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007443 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016126 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.012987 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.009666 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013084 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.017203 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.016837 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.010899 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.017068 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010055 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013084 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.017637 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009626 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | -0.005845 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013651 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.010899 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010055 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.017203 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.016837 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.012329 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.008865 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007443 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016126 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.009666 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019403 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.017068 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.012987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197970
Printed all double excitations greater than 0.005684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4738 %
Double Excitation Contribution : 3.5262 %
||T1||/||T2|| : 5.2306
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 | 6 | | 0.688430 |
| 7 2 | 1 1 | 3 | | 0.688430 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078060 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.039119 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078060 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.039119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196442
Printed all double excitations greater than 0.037556
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562151 15.296912
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.499604589304468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9807 %
Double Excitation Contribution : 2.0193 %
||T1||/||T2|| : 6.9659
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 | 6 | | 0.692234 |
| 7 2 | 1 1 | 3 | | -0.692234 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006326 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006326 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006918 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.007919 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006918 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.007919 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013084 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009626 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.010654 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013025 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019807 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013651 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.013174 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.007990 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.010839 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009526 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009526 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.013174 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.007990 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013084 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009626 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019807 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.010654 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013025 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013651 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.010839 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008463 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008951 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008463 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008951 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009648 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009528 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007684 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009084 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022086 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.005764 |
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.005764 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015533 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022086 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011917 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.008882 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008410 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015533 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007651 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | -0.005871 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006129 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.007246 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010165 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006022 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009428 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009428 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | 0.007246 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010165 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.020844 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.020844 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006022 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011031 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009648 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009528 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007684 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009084 |
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.005764 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015533 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015533 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022086 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022086 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011917 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.008882 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.005764 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008410 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | 0.005871 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007651 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006129 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | 0.007246 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010165 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006022 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010165 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009428 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009428 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.007246 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.020844 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006022 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.020844 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011031 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.017637 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.012329 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019403 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009626 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | 0.005845 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.008865 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013651 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007443 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016126 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.012987 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.009666 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013084 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.017203 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.016837 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.010899 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.017068 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010055 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013084 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.017637 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009626 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | -0.005845 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013651 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.010899 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010055 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.017203 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.016837 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.012329 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.008865 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007443 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016126 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.009666 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019403 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.017068 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.012987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197970
Printed all double excitations greater than 0.005684
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
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= 1.009913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5218545316 14.2003841618
2 0.5513997339 15.0043500120
3 0.9344047875 25.4264476791
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.539901258888534
@@ 8 2 -108.510356056628964
@@ 8 3 -108.127351003059104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4463 %
Double Excitation Contribution (+/-): 0.1000 % / 0.4537 %
||T1||/||T2|| : 13.4016
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 | 6 | | 0.694563 |
| 7 2 | 1 1 | 3 | | 0.694563 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003036 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003036 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003302 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003302 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003615 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.004128 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003615 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.004128 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004189 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003463 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005908 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.005914 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007860 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.003295 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003660 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.006351 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004617 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003167 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004617 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.003295 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003660 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004189 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007729 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.005914 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003997 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007860 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003463 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005908 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003696 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.006351 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004459 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004655 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004459 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004655 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004869 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004694 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003810 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004687 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011402 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003308 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003163 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003050 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005675 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003223 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006118 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004364 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003552 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004213 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007816 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004711 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003152 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.002983 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004453 |
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003049 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003461 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003188 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004049 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004755 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003555 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004315 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005137 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003138 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007032 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003741 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003667 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004834 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011549 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | 0.003978 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.005031 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010185 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005219 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003644 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004869 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004694 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003810 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004687 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003308 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003050 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007816 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005675 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003223 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011402 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006118 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004364 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003163 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003552 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004213 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003152 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004711 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.002983 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004453 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003555 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003461 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005137 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003644 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004755 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004834 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011549 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003978 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.005031 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004315 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003667 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003138 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007032 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010185 |
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003049 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003188 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004049 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003741 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005219 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004539 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.008462 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005731 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009706 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004634 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003264 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004821 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004459 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006813 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003728 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003791 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005216 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008235 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.006551 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005078 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004642 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006796 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.010038 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005982 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.005387 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005773 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004790 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004634 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004642 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006796 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004539 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.008462 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003264 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004821 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006813 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007729 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.005387 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003997 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004790 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.010038 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005982 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005731 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004459 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003728 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003791 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005216 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008235 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005078 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003696 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009706 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003167 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005773 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.006551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.002976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9256 %
Double Excitation Contribution (+/-): 0.1274 % / 0.9471 %
||T1||/||T2|| : 9.5955
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 | 6 | | 0.695278 |
| 7 2 | 1 1 | 3 | | -0.695278 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.041545 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.041545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2931 %
Double Excitation Contribution (+/-): 0.4715 % / 98.2354 %
||T1||/||T2|| : 0.1145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | -0.075296 |
| 8 1 | 1 2 | 2 | | 0.085053 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.685100 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.685100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.022743
Printed all double excitations greater than 0.198703
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= 0.934405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521986 14.203949
2 0.551635 15.010752
3 0.935939 25.468200
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= 0.935939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521983 14.203892
2 0.551632 15.010663
3 0.935909 25.467386
Converged root to diff. 0.000030 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.125846550667916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4471 %
Double Excitation Contribution (+/-): 0.0998 % / 0.4531 %
||T1||/||T2|| : 13.4114
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 | 6 | | 0.694566 |
| 7 2 | 1 1 | 3 | | 0.694566 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003036 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003036 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003301 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003301 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003615 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.004128 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003615 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.004128 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004187 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003463 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005912 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.005908 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007861 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.003295 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003660 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.006347 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004616 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003166 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004616 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.003295 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003660 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004187 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007704 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.005908 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003992 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007861 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003463 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005912 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003694 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.006347 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004460 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004657 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004460 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004657 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004866 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004692 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003802 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004685 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011396 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003303 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003163 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003049 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005672 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003222 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006108 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004361 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003551 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004213 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007812 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004708 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003152 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.002981 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004453 |
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003048 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003461 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003189 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004048 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004753 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003554 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004307 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005137 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003134 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007027 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003739 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003666 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004814 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011532 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | 0.003977 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.005027 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010179 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005219 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003642 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004866 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004692 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003802 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004685 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003303 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003049 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007812 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005672 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003222 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011396 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006108 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004361 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003163 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003551 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004213 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003152 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004708 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.002981 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004453 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003554 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003461 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005137 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003642 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004753 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004814 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011532 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003977 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.005027 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004307 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003666 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003134 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007027 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010179 |
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003048 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003189 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004048 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003739 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005219 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004522 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.008447 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005724 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009701 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004629 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003262 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004817 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004456 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006810 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003725 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003786 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005215 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008231 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.006545 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005077 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004640 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006793 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.010013 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005986 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.005367 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005770 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004795 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004629 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004640 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006793 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004522 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.008447 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003262 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004817 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006810 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007704 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.005367 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003992 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004795 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.010013 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005986 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005724 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004456 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003725 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003786 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005215 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008231 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005077 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003694 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009701 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003166 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005770 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.006545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.002974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9307 %
Double Excitation Contribution (+/-): 0.1271 % / 0.9421 %
||T1||/||T2|| : 9.6188
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 | 6 | | 0.695292 |
| 7 2 | 1 1 | 3 | | -0.695292 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.041305 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.041305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2988 %
Double Excitation Contribution (+/-): 0.4701 % / 98.2311 %
||T1||/||T2|| : 0.1147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | -0.075504 |
| 8 1 | 1 2 | 2 | | 0.085201 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.685069 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.685069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.022793
Printed all double excitations greater than 0.198697
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= 0.551632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522554 14.219417
2 0.552663 15.038727
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= 0.552663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522553 14.219387
2 0.552661 15.038681
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.509094419517268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4506 %
Double Excitation Contribution (+/-): 0.0990 % / 0.4504 %
||T1||/||T2|| : 13.4542
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 | 6 | | 0.694556 |
| 7 2 | 1 1 | 3 | | 0.694556 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003040 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003040 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003296 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003296 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003614 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.004130 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003614 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.004130 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004181 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003468 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005925 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.005897 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007863 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.003289 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003665 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.006331 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004616 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003169 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004616 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.003289 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003665 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004181 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007619 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.005897 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003966 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007863 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003468 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005925 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003675 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.006331 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004460 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004663 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004460 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004663 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004860 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004686 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003775 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004684 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011375 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003286 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003159 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003049 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005661 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003220 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006072 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004344 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003549 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004211 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007796 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004683 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003145 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.002971 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004457 |
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003047 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003461 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003192 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004047 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004745 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003552 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004285 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005133 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003121 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007005 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003734 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003661 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004747 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011441 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | 0.003958 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.005007 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010162 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.002971 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005215 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003639 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004860 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004686 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003775 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004684 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003286 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003049 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007796 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005661 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003220 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011375 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006072 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004344 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003159 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003549 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004211 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003145 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004683 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.002971 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004457 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003552 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003461 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005133 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003639 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004745 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004747 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011441 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003958 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.005007 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004285 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003661 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003121 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007005 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010162 |
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003047 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003192 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004047 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003734 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.002971 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005215 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004439 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.008351 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005672 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009666 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004607 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003261 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004802 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004442 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006798 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003710 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003771 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005196 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008207 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.006519 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005073 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004636 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006778 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.009914 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006005 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.005285 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005748 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004815 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004607 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004636 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006778 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004439 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.008351 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003261 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004802 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006798 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007619 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.005285 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003966 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004815 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.009914 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006005 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005672 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004442 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003710 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003771 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005196 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008207 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005073 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003675 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009666 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003169 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005748 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.006519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.002965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9531 %
Double Excitation Contribution (+/-): 0.1261 % / 0.9209 %
||T1||/||T2|| : 9.7221
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 | 6 | | 0.695352 |
| 7 2 | 1 1 | 3 | | -0.695352 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.040296 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.040296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020464
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.522553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522585 14.220273
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.539170375409526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4506 %
Double Excitation Contribution (+/-): 0.0990 % / 0.4504 %
||T1||/||T2|| : 13.4542
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 | 6 | | 0.694556 |
| 7 2 | 1 1 | 3 | | 0.694556 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003040 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003040 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003296 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003296 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003614 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.004130 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003614 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.004130 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004181 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003468 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005925 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.005897 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007863 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.003289 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003665 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.006331 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004616 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003169 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004616 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.003289 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003665 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004181 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007619 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.005897 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003966 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007863 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003468 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005925 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003675 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.006331 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004460 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004663 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004460 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004663 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004860 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004686 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003775 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004684 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011375 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003286 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003159 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003049 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005661 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003220 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006072 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004344 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003549 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004211 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007796 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004683 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003145 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.002971 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004457 |
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003047 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003461 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003192 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004047 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004745 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003552 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004285 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005133 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003121 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007005 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003734 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003661 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004747 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011441 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | 0.003958 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.005007 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010162 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.002971 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005215 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003639 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004860 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004686 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003775 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004684 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003286 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003049 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007796 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005661 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003220 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011375 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006072 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004344 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003159 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003549 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004211 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003145 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004683 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.002971 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004457 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003552 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003461 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005133 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003639 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004745 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004747 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011441 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003958 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.005007 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004285 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003661 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003121 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007005 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010162 |
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003047 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003192 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004047 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003734 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.002971 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005215 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004439 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.008351 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005672 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009666 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004607 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003261 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004802 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004442 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006798 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003710 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003771 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005196 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008207 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.006519 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005073 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004636 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006778 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.009914 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006005 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.005285 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005748 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004815 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004607 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004636 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006778 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004439 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.008351 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003261 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004802 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006798 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007619 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.005285 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003966 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004815 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.009914 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006005 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005672 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004442 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003710 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003771 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005196 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008207 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005073 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003675 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009666 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003169 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005748 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.006519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.002965
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.7822595676
Total MP2 energy: -109.0420680192
Total CC2 energy: -109.0438404040
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9450670 | 25.71658 | 207418.238 | 96.52 |
| ^1Ag | 2 | 0.9854716 | 26.81605 | 216286.011 | 95.50 |
| ^1Ag | 3 | 1.0922628 | 29.72198 | 239723.964 | 98.06 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8583197 | 23.35607 | 188379.400 | 99.45 |
| ^3Ag | 2 | 0.9597686 | 26.11663 | 210644.850 | 98.73 |
| ^3Ag | 3 | 1.0125497 | 27.55288 | 222228.961 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5972303 | 16.25146 | 131076.910 | 95.63 |
| ^1B3u | 2 | 0.9831424 | 26.75266 | 215774.809 | 96.55 |
| ^1B3u | 3 | 1.0971721 | 29.85557 | 240801.439 | 97.97 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4891678 | 13.31093 | 107359.926 | 99.06 |
| ^3B3u | 2 | 0.9565050 | 26.02782 | 209928.577 | 98.99 |
| ^3B3u | 3 | 1.0628061 | 28.92043 | 233258.984 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5972303 | 16.25146 | 131076.910 | 95.63 |
| ^1B2u | 2 | 0.9831424 | 26.75266 | 215774.809 | 96.55 |
| ^1B2u | 3 | 1.0971721 | 29.85557 | 240801.439 | 97.97 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4891678 | 13.31093 | 107359.926 | 99.06 |
| ^3B2u | 2 | 0.9565050 | 26.02782 | 209928.577 | 98.99 |
| ^3B2u | 3 | 1.0628061 | 28.92043 | 233258.984 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0922626 | 29.72198 | 239723.935 | 97.85 |
| ^1B1g | 2 | 1.0952567 | 29.80345 | 240381.053 | 98.01 |
| ^1B1g | 3 | 1.7833387 | 48.52711 | 391397.590 | 71.80 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0679766 | 29.06112 | 234393.758 | 99.45 |
| ^3B1g | 2 | 1.0960511 | 29.82507 | 240555.409 | 99.38 |
| ^3B1g | 3 | 1.7898344 | 48.70387 | 392823.250 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5830962 | 15.86686 | 127974.829 | 98.24 |
| ^1B1u | 2 | 0.7744585 | 21.07409 | 169973.995 | 97.83 |
| ^1B1u | 3 | 0.8699600 | 23.67281 | 190934.142 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4849168 | 13.19526 | 106426.932 | 99.62 |
| ^3B1u | 2 | 0.5285714 | 14.38316 | 116008.005 | 99.60 |
| ^3B1u | 3 | 0.8136861 | 22.14152 | 178583.445 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4824370 | 13.12778 | 105882.681 | 96.50 |
| ^1B2g | 2 | 1.0087600 | 27.44976 | 221397.235 | 97.04 |
| ^1B2g | 3 | 1.0467704 | 28.48407 | 229739.547 | 96.23 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4215603 | 11.47124 | 92521.800 | 99.16 |
| ^3B2g | 2 | 0.9860068 | 26.83061 | 216403.472 | 99.16 |
| ^3B2g | 3 | 1.0323190 | 28.09083 | 226567.835 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4824370 | 13.12778 | 105882.681 | 96.50 |
| ^1B3g | 2 | 1.0087600 | 27.44976 | 221397.235 | 97.04 |
| ^1B3g | 3 | 1.0467704 | 28.48407 | 229739.547 | 96.23 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4215603 | 11.47124 | 92521.800 | 99.16 |
| ^3B3g | 2 | 0.9860068 | 26.83061 | 216403.472 | 99.16 |
| ^3B3g | 3 | 1.0323190 | 28.09083 | 226567.835 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5678606 | 15.45227 | 124631.000 | 98.60 |
| ^1Au | 2 | 0.5830961 | 15.86685 | 127974.805 | 98.24 |
| ^1Au | 3 | 1.3637841 | 37.11045 | 299316.000 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5285730 | 14.38320 | 116008.356 | 99.60 |
| ^3Au | 2 | 0.5655192 | 15.38856 | 124117.119 | 99.45 |
| ^3Au | 3 | 1.3429950 | 36.54475 | 294753.337 | 98.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.0987733655
2 ^1Ag -108.0583688190
3 ^1Ag -107.9515776447
1 ^3Ag -108.1855206934
2 ^3Ag -108.0840718372
3 ^3Ag -108.0312907440
1 ^1B3u -108.4466100540
2 ^1B3u -108.0606980277
3 ^1B3u -107.9466683068
1 ^3B3u -108.5546725837
2 ^3B3u -108.0873354192
3 ^3B3u -107.9810342623
1 ^1B2u -108.4466100540
2 ^1B2u -108.0606980277
3 ^1B2u -107.9466683068
1 ^3B2u -108.5546725837
2 ^3B2u -108.0873354192
3 ^3B2u -107.9810342623
1 ^1B1g -107.9515777797
2 ^1B1g -107.9485837263
3 ^1B1g -107.2605017489
1 ^3B1g -107.9758638533
2 ^3B1g -107.9477893028
3 ^3B1g -107.2540059674
1 ^1B1u -108.4607441729
2 ^1B1u -108.2693818893
3 ^1B1u -108.1738804354
1 ^3B1u -108.5589236163
2 ^3B1u -108.5152690381
3 ^3B1u -108.2301543505
1 ^1B2g -108.5614034095
2 ^1B2g -108.0350803671
3 ^1B2g -107.9970699965
1 ^3B2g -108.6222800598
2 ^3B2g -108.0578336263
3 ^3B2g -108.0115213813
1 ^1B3g -108.5614034095
2 ^1B3g -108.0350803671
3 ^1B3g -107.9970699965
1 ^3B3g -108.6222800598
2 ^3B3g -108.0578336263
3 ^3B3g -108.0115213813
1 ^1Au -108.4759797791
2 ^1Au -108.4607442841
3 ^1Au -107.6800563483
1 ^3Au -108.5152674359
2 ^3Au -108.4783211936
3 ^3Au -107.7008453703
Total SCF energy: -108.7822595676
Total RSTAR energy: -109.0438404040
Total CCSD energy: -109.0542698781
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9359357 | 25.46811 | 205414.148 | 92.95 |
| ^1Ag | 2 | 0.9830629 | 26.75050 | 215757.364 | 91.51 |
| ^1Ag | 3 | 1.0245913 | 27.88055 | 224871.804 | 23.32 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8543670 | 23.24851 | 187511.879 | 99.10 |
| ^3Ag | 2 | 0.9577636 | 26.06207 | 210204.808 | 98.57 |
| ^3Ag | 3 | 1.0141067 | 27.59525 | 222570.693 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5856886 | 15.93740 | 128543.798 | 91.85 |
| ^1B3u | 2 | 0.9758380 | 26.55390 | 214171.679 | 94.10 |
| ^1B3u | 3 | 1.0872190 | 29.58473 | 238616.989 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4849560 | 13.19632 | 106435.539 | 98.68 |
| ^3B3u | 2 | 0.9491095 | 25.82658 | 208305.458 | 98.29 |
| ^3B3u | 3 | 1.0490876 | 28.54713 | 230248.121 | 7.79 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5856886 | 15.93740 | 128543.798 | 91.85 |
| ^1B2u | 2 | 0.9758380 | 26.55390 | 214171.679 | 94.10 |
| ^1B2u | 3 | 1.0872190 | 29.58473 | 238616.989 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4849560 | 13.19632 | 106435.539 | 98.68 |
| ^3B2u | 2 | 0.9491095 | 25.82658 | 208305.458 | 98.29 |
| ^3B2u | 3 | 1.0490876 | 28.54713 | 230248.121 | 7.79 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9939551 | 27.04689 | 218147.922 | 0.42 |
| ^1B1g | 2 | 1.0749600 | 29.25115 | 235926.446 | 94.57 |
| ^1B1g | 3 | 1.0789578 | 29.35994 | 236803.874 | 95.33 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9646820 | 26.25033 | 211723.235 | 0.01 |
| ^3B1g | 2 | 1.0539159 | 28.67851 | 231307.809 | 98.71 |
| ^3B1g | 3 | 1.0784016 | 29.34480 | 236681.788 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5757957 | 15.66820 | 126372.556 | 96.90 |
| ^1B1u | 2 | 0.7731080 | 21.03734 | 169677.594 | 96.76 |
| ^1B1u | 3 | 0.8695753 | 23.66235 | 190849.707 | 94.84 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4773524 | 12.98942 | 104766.737 | 99.51 |
| ^3B1u | 2 | 0.5240555 | 14.26028 | 115016.884 | 99.48 |
| ^3B1u | 3 | 0.8103611 | 22.05105 | 177853.692 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4789509 | 13.03292 | 105117.581 | 94.80 |
| ^1B2g | 2 | 0.9971706 | 27.13439 | 218853.659 | 94.71 |
| ^1B2g | 3 | 1.0403577 | 28.30957 | 228332.113 | 93.29 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4193301 | 11.41055 | 92032.328 | 98.93 |
| ^3B2g | 2 | 0.9769085 | 26.58303 | 214406.622 | 98.61 |
| ^3B2g | 3 | 1.0215765 | 27.79851 | 224210.116 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4789509 | 13.03292 | 105117.581 | 94.80 |
| ^1B3g | 2 | 0.9971706 | 27.13439 | 218853.659 | 94.71 |
| ^1B3g | 3 | 1.0403577 | 28.30957 | 228332.113 | 93.29 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4193301 | 11.41055 | 92032.328 | 98.93 |
| ^3B3g | 2 | 0.9769085 | 26.58303 | 214406.622 | 98.61 |
| ^3B3g | 3 | 1.0215765 | 27.79851 | 224210.116 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5647756 | 15.36833 | 123953.911 | 98.07 |
| ^1Au | 2 | 0.5757956 | 15.66820 | 126372.526 | 96.90 |
| ^1Au | 3 | 1.1889994 | 32.35432 | 260955.195 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5240535 | 14.26022 | 115016.448 | 99.48 |
| ^3Au | 2 | 0.5567147 | 15.14898 | 122184.746 | 99.09 |
| ^3Au | 3 | 1.0099131 | 27.48113 | 221650.303 | 1.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.1183341442
2 ^1Ag -108.0712069837
3 ^1Ag -108.0296785408
1 ^3Ag -108.1999028868
2 ^3Ag -108.0965062929
3 ^3Ag -108.0401631724
1 ^1B3u -108.4685812324
2 ^1B3u -108.0784318962
3 ^1B3u -107.9670508671
1 ^3B3u -108.5693138744
2 ^3B3u -108.1051603655
3 ^3B3u -108.0051822380
1 ^1B2u -108.4685812324
2 ^1B2u -108.0784318962
3 ^1B2u -107.9670508671
1 ^3B2u -108.5693138744
2 ^3B2u -108.1051603655
3 ^3B2u -108.0051822380
1 ^1B1g -108.0603147995
2 ^1B1g -107.9793098834
3 ^1B1g -107.9753120285
1 ^3B1g -108.0895878319
2 ^3B1g -108.0003539452
3 ^3B1g -107.9758682921
1 ^1B1u -108.4784741388
2 ^1B1u -108.2811618663
3 ^1B1u -108.1846946203
1 ^3B1u -108.5769174962
2 ^3B1u -108.5302143917
3 ^3B1u -108.2439088226
1 ^1B2g -108.5753189334
2 ^1B2g -108.0570992284
3 ^1B2g -108.0139122118
1 ^3B2g -108.6349397315
2 ^3B2g -108.0773614184
3 ^3B2g -108.0326934123
1 ^1B3g -108.5753189334
2 ^1B3g -108.0570992284
3 ^1B3g -108.0139122118
1 ^3B3g -108.6349397315
2 ^3B3g -108.0773614184
3 ^3B3g -108.0326934123
1 ^1Au -108.4894942978
2 ^1Au -108.4784742784
3 ^1Au -107.8652705109
1 ^3Au -108.5302163780
2 ^3Au -108.4975552087
3 ^3Au -108.0443567806
Total SCF energy: -108.7822595676
Total RSTAR energy: -109.0542698781
Total CC3 energy: -109.0617557905
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9266172 | 25.21454 | 203368.973 | 70.57 |
| ^1Ag | 2 | 0.9529399 | 25.93081 | 209146.141 | 59.01 |
| ^1Ag | 3 | 0.9883540 | 26.89448 | 216918.618 | 89.09 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8533406 | 23.22058 | 187286.621 | 98.95 |
| ^3Ag | 2 | 0.9580853 | 26.07083 | 210275.426 | 98.28 |
| ^3Ag | 3 | 1.0122092 | 27.54361 | 222154.231 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5838601 | 15.88764 | 128142.471 | 89.77 |
| ^1B3u | 2 | 0.9731302 | 26.48022 | 213577.396 | 90.30 |
| ^1B3u | 3 | 1.0387566 | 28.26600 | 227980.717 | 10.51 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4851504 | 13.20161 | 106478.203 | 98.43 |
| ^3B3u | 2 | 0.9439865 | 25.68718 | 207181.086 | 90.65 |
| ^3B3u | 3 | 0.9676124 | 26.33007 | 212366.373 | 54.44 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5838601 | 15.88764 | 128142.471 | 89.77 |
| ^1B2u | 2 | 0.9731302 | 26.48022 | 213577.396 | 90.30 |
| ^1B2u | 3 | 1.0387566 | 28.26600 | 227980.717 | 10.51 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4851504 | 13.20161 | 106478.203 | 98.43 |
| ^3B2u | 2 | 0.9439865 | 25.68718 | 207181.086 | 90.65 |
| ^3B2u | 3 | 0.9676124 | 26.33007 | 212366.373 | 54.44 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9147508 | 24.89163 | 200764.584 | 0.31 |
| ^1B1g | 2 | 1.0707186 | 29.13573 | 234995.566 | 92.94 |
| ^1B1g | 3 | 1.0745970 | 29.24127 | 235846.780 | 93.99 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8838533 | 24.05087 | 193983.386 | 0.00 |
| ^3B1g | 2 | 1.0485101 | 28.53141 | 230121.360 | 95.84 |
| ^3B1g | 3 | 1.0727735 | 29.19165 | 235446.566 | 29.78 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5718565 | 15.56101 | 125508.002 | 96.47 |
| ^1B1u | 2 | 0.7607971 | 20.70234 | 166975.671 | 96.23 |
| ^1B1u | 3 | 0.8676161 | 23.60904 | 190419.727 | 93.74 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4768759 | 12.97645 | 104662.163 | 99.48 |
| ^3B1u | 2 | 0.5225933 | 14.22049 | 114695.960 | 99.45 |
| ^3B1u | 3 | 0.8084108 | 21.99798 | 177425.662 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4785586 | 13.02224 | 105031.466 | 93.89 |
| ^1B2g | 2 | 0.9914611 | 26.97903 | 217600.554 | 93.25 |
| ^1B2g | 3 | 1.0377686 | 28.23912 | 227763.879 | 88.18 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4188586 | 11.39772 | 91928.841 | 98.77 |
| ^3B2g | 2 | 0.9719900 | 26.44919 | 213327.136 | 98.03 |
| ^3B2g | 3 | 1.0149975 | 27.61949 | 222766.194 | 86.92 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4785586 | 13.02224 | 105031.466 | 93.89 |
| ^1B3g | 2 | 0.9914611 | 26.97903 | 217600.554 | 93.25 |
| ^1B3g | 3 | 1.0377686 | 28.23912 | 227763.879 | 88.18 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4188586 | 11.39772 | 91928.841 | 98.77 |
| ^3B3g | 2 | 0.9719900 | 26.44919 | 213327.136 | 98.03 |
| ^3B3g | 3 | 1.0149975 | 27.61949 | 222766.194 | 86.92 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5621512 | 15.29691 | 123377.927 | 97.98 |
| ^1Au | 2 | 0.5718567 | 15.56101 | 125508.043 | 96.47 |
| ^1Au | 3 | 1.0978805 | 29.87485 | 240956.910 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5225854 | 14.22027 | 114694.240 | 99.45 |
| ^3Au | 2 | 0.5526614 | 15.03868 | 121295.150 | 98.95 |
| ^3Au | 3 | 0.9359092 | 25.46739 | 205408.334 | 1.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.1351385600
2 ^1Ag -108.1088158459
3 ^1Ag -108.0734018340
1 ^3Ag -108.2084151502
2 ^3Ag -108.1036704466
3 ^3Ag -108.0495466265
1 ^1B3u -108.4778957281
2 ^1B3u -108.0886255627
3 ^1B3u -108.0229992051
1 ^3B3u -108.5766053977
2 ^3B3u -108.1177692953
3 ^3B3u -108.0941433900
1 ^1B2u -108.4778957281
2 ^1B2u -108.0886255627
3 ^1B2u -108.0229992051
1 ^3B2u -108.5766053977
2 ^3B2u -108.1177692953
3 ^3B2u -108.0941433900
1 ^1B1g -108.1470050308
2 ^1B1g -107.9910371991
3 ^1B1g -107.9871587832
1 ^3B1g -108.1779024423
2 ^3B1g -108.0132457170
3 ^3B1g -107.9889822902
1 ^1B1u -108.4898992523
2 ^1B1u -108.3009586482
3 ^1B1u -108.1941396662
1 ^3B1u -108.5848798849
2 ^3B1u -108.5391625405
3 ^3B1u -108.2533449848
1 ^1B2g -108.5831972155
2 ^1B2g -108.0702947071
3 ^1B2g -108.0239871891
1 ^3B2g -108.6428971665
2 ^3B2g -108.0897658324
3 ^3B2g -108.0467583167
1 ^1B3g -108.5831972155
2 ^1B3g -108.0702947071
3 ^1B3g -108.0239871891
1 ^3B3g -108.6428971665
2 ^3B3g -108.0897658324
3 ^3B3g -108.0467583167
1 ^1Au -108.4996045893
2 ^1Au -108.4898990623
3 ^1Au -107.9638753189
1 ^3Au -108.5391703754
2 ^3Au -108.5090944195
3 ^3Au -108.1258465507
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1180.160 228.391
Date and time (Linux) : Wed Oct 9 09:10:01 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 19 minutes 40 seconds
Total wall time used in DALTON: 3 minutes 48 seconds
Date and time (Linux) : Wed Oct 9 09:10:01 2019
Host name : nazare020.cluster
Reference in New Issue Copy Permalink