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BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-12.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:56:25 2019
Host name : nazare073.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/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=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 0.60000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
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
----------------------------------------------------------------------
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 18.0000 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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.830468 0.000000 1.000000 0.000000
IC 3.830468 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 131936.62 MHz ( 4.400932 cm-1)
@ Nuclear repulsion energy : 67.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F pz 11 - 12
5 F pz 17 - 18
6 F dxx 19 + 20
7 F dyy 25 + 26
8 F dzz 29 + 30
Symmetry B3u( 2)
9 F px 7 + 8
10 F px 13 + 14
11 F dxz 23 - 24
Symmetry B2u( 3)
12 F py 9 + 10
13 F py 15 + 16
14 F dyz 27 - 28
Symmetry B1g( 4)
15 F dxy 21 + 22
Symmetry B1u( 5)
16 F s 1 - 2
17 F s 3 - 4
18 F s 5 - 6
19 F pz 11 + 12
20 F pz 17 + 18
21 F dxx 19 - 20
22 F dyy 25 - 26
23 F dzz 29 - 30
Symmetry B2g( 6)
24 F px 7 - 8
25 F px 13 - 14
26 F dxz 23 + 24
Symmetry B3g( 7)
27 F py 9 - 10
28 F py 15 - 16
29 F dyz 27 + 28
Symmetry Au ( 8)
30 F 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: 0.06 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.603910 -2.313174 -0.553346
Huckel EHT eigenvalues for symmetry : 2
-1.010357
Huckel EHT eigenvalues for symmetry : 3
-1.010357
Huckel EHT eigenvalues for symmetry : 5
-26.486882 -1.226376 -0.186712
Huckel EHT eigenvalues for symmetry : 6
-0.449643
Huckel EHT eigenvalues for symmetry : 7
-0.449643
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:56:25 2019
Host name : nazare073.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 18
@ 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 9 | 3 1 1 0 2 1 1 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 18 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 -193.705287033 6.95D+00 -1.94D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.932031
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -195.144075902 1.72D+00 -1.44D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.919330
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -195.265535650 6.70D-01 -1.21D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.939080
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -195.279997630 6.89D-02 -1.45D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.933327
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -195.280357991 1.08D-02 -3.60D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.933635
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -195.280364005 8.24D-04 -6.01D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.933574
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -195.280364042 1.27D-04 -3.78D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.933579
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -195.280364043 5.42D-06 -4.95D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.933578
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -195.280364043 4.47D-07 -1.53D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -195.280364042873 4.47D-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 : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.55794068 -3.03557117 -1.15262861 1.08406755 1.50596727
3.11704581 5.05302696 7.62951039
2 B3u -1.52970384 1.05616097 3.89099490
3 B2u -1.52970384 1.05616097 3.89099490
4 B1g 3.11704581
5 B1u -26.51411865 -1.19998141 0.87162560 2.59008147 3.33907346
4.60295559 8.13972805 9.39577271
6 B2g -0.18291337 1.56808938 6.15858698
7 B3g -0.18291337 1.56808938 6.15858698
8 Au 4.60295559
E(LUMO) : 0.87162560 au (symmetry 5)
- E(HOMO) : -0.18291337 au (symmetry 7)
------------------------------------------
gap : 1.05453897 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.026 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -195.280364042873
@ Nuclear repulsion: 67.500000000000
@ Electronic energy: -262.780364042873
@ Final gradient norm: 0.000000446746
Date and time (Linux) : Wed Oct 9 09:56:26 2019
Host name : nazare073.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 F :s 0.7054 -0.0632 0.0168 -0.1142 0.3458 0.0000 -0.3836
2 F :s 0.0058 0.6108 0.2850 -0.4094 1.4887 0.0000 -0.7465
3 F :s -0.0011 -0.2322 0.1878 0.1052 -1.8679 -0.0000 0.8358
4 F :pz -0.0074 -0.4595 0.6685 0.4276 0.4520 -0.0000 0.2044
5 F :pz 0.0045 0.2035 -0.1732 -1.4252 -0.2636 0.0000 -0.7681
6 F :dxx -0.0017 -0.0144 0.0122 -0.0017 0.0879 -0.3093 -0.3624
7 F :dyy -0.0017 -0.0144 0.0122 -0.0017 0.0879 0.3093 -0.3624
8 F :dzz 0.0005 0.0332 -0.0315 -0.0206 0.1282 -0.0000 0.4101
Orbital 8
1 F :s 0.7358
2 F :s 3.8097
3 F :s -1.6068
5 F :pz 0.1073
6 F :dxx -0.4789
7 F :dyy -0.4789
8 F :dzz -0.8585
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7323 -0.7042 0.5097
2 F :px -0.2024 0.9319 -0.3435
3 F :dxz -0.0532 0.0698 0.6249
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7323 -0.7042 0.5097
2 F :py -0.2024 0.9319 -0.3435
3 F :dyz -0.0532 0.0698 0.6249
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6185
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7132 -0.0079 -0.0708 0.4520 -0.4895 0.0000 1.0022
2 F :s 0.0201 0.5962 0.1306 1.4680 -2.1546 0.0000 4.2410
3 F :s -0.0098 0.2659 6.6077 -8.2500 9.2050 -0.0000 0.6847
4 F :pz -0.0141 0.3738 0.1168 0.9499 0.2649 0.0000 -2.2770
5 F :pz 0.0064 -0.1202 -3.0869 1.8246 -2.8276 0.0000 0.0567
6 F :dxx -0.0013 0.0068 -0.0210 -0.0046 -0.1893 -0.4247 -0.5588
7 F :dyy -0.0013 0.0068 -0.0210 -0.0046 -0.1893 0.4247 -0.5588
8 F :dzz 0.0013 -0.0136 -0.0072 0.1948 0.1945 -0.0000 0.2965
Orbital 8
1 F :s -0.7627
2 F :s -1.0216
3 F :s 6.7027
4 F :pz 1.8164
5 F :pz -2.5579
6 F :dxx -0.5035
7 F :dyy -0.5035
8 F :dzz -0.9442
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7937 -0.9618 -1.0834
2 F :px 0.4001 1.9346 0.0197
3 F :dxz 0.0197 -0.0973 1.3384
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7937 -0.9618 -1.0834
2 F :py 0.4001 1.9346 0.0197
3 F :dyz 0.0197 -0.0973 1.3384
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.8494
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 09:56:26 2019
Host name : nazare073.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 -26.5579
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.5141
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 : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster MP2 energy : -195.6011673259225176
Iter. 1: Coupled cluster CC2 energy : -195.6010721476182823
Iter. 2: Coupled cluster CC2 energy : -195.6020714897607604
Iter. 3: Coupled cluster CC2 energy : -195.6021565559236990
Iter. 4: Coupled cluster CC2 energy : -195.6021540944578021
Iter. 5: Coupled cluster CC2 energy : -195.6021541824981114
Iter. 6: Coupled cluster CC2 energy : -195.6021541856833323
CC2 energy converged to within 0.10D-07 is -195.602154185683
Final 2-norm of the CC vector function: 5.34620124D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -195.2803640429
Total MP2 energy: -195.6011673259
Total CC2 energy: -195.6021541857
+--------------------------------------------+
! 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: 1541
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2459474190 33.9039539246
2 1.4186563055 38.6036017916
3 1.6175032077 44.0145012463
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.356206766655191
@@ 1 2 -194.183497880154675
@@ 1 3 -193.984650977956278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.9040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1898 %
Double Excitation Contribution : 0.8102 %
||T1||/||T2|| : 11.0647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.703231 |
| 7 7 | 1 1 | 23 | | -0.703231 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 21 6 | 216 | 0.005083 |
| 6 1 6 1 | 1 2 1 2 | 21 7 | 217 | 0.007006 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | 259 | -0.005083 |
| 7 1 7 1 | 1 2 1 2 | 23 7 | 260 | -0.007006 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | 221 | -0.008283 |
| 6 2 6 2 | 2 1 1 1 | 22 11 | 242 | 0.004650 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | 264 | 0.004471 |
| 7 2 7 2 | 2 1 1 1 | 24 11 | 287 | -0.004185 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | 223 | -0.004471 |
| 6 3 6 3 | 2 1 1 1 | 22 13 | 244 | 0.004185 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | 266 | 0.008283 |
| 7 3 7 3 | 2 1 1 1 | 24 13 | 289 | -0.004650 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.008739 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.008739 |
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.016614 |
| 6 6 6 6 | 2 1 1 1 | 22 21 | 252 | 0.006778 |
| 7 6 7 6 | 2 1 1 1 | 24 21 | 297 | -0.004736 |
| 7 6 7 6 | 1 2 1 1 | 23 22 | 275 | 0.004736 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.016614 |
| 7 7 7 7 | 2 1 1 1 | 24 23 | 299 | -0.006778 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | 358 | 0.003807 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | 359 | 0.008712 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | 381 | 0.005214 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | 382 | 0.004530 |
| 5 2 6 1 | 3 2 1 2 | 15 4 | 409 | -0.003635 |
| 6 1 5 2 | 1 1 1 1 | 11 5 | 360 | 0.004064 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | 362 | -0.008690 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | 385 | -0.004890 |
| 5 1 6 2 | 3 3 1 1 | 15 7 | 412 | 0.005736 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | 365 | 0.008810 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | 388 | 0.004799 |
| 5 4 6 3 | 3 1 1 1 | 15 10 | 415 | -0.005605 |
| 6 6 5 5 | 1 1 1 1 | 11 11 | 366 | -0.004484 |
| 5 6 6 5 | 1 1 1 1 | 13 11 | 389 | 0.005050 |
| 5 6 6 5 | 2 1 1 1 | 14 11 | 402 | -0.004561 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | 431 | -0.006609 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | 482 | 0.010237 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.004423 |
| 5 5 6 6 | 3 1 1 1 | 15 13 | 418 | -0.005656 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | 433 | -0.006384 |
| 5 5 6 6 | 3 2 1 1 | 15 14 | 419 | 0.004459 |
| 5 5 6 6 | 3 3 1 1 | 15 15 | 420 | 0.003935 |
| 5 5 6 6 | 4 3 1 1 | 16 15 | 435 | 0.006782 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 548 | -0.003807 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | 549 | -0.008712 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | 584 | -0.005214 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | 585 | -0.004530 |
| 5 3 7 1 | 3 2 1 2 | 16 4 | 614 | 0.003635 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | 550 | -0.008810 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | 586 | -0.004799 |
| 5 4 7 2 | 3 1 1 1 | 16 5 | 615 | 0.005605 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | 551 | -0.004064 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | 553 | -0.008690 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | 589 | -0.004890 |
| 5 1 7 3 | 3 3 1 1 | 16 8 | 618 | 0.005736 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 556 | 0.004484 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | 579 | -0.010237 |
| 5 7 7 5 | 1 1 1 1 | 14 11 | 592 | -0.005050 |
| 5 7 7 5 | 2 1 1 1 | 15 11 | 606 | 0.004561 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | 637 | -0.006609 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.004423 |
| 5 5 7 7 | 3 1 1 1 | 16 14 | 624 | 0.005656 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | 640 | -0.006384 |
| 5 5 7 7 | 3 2 1 1 | 16 15 | 625 | -0.004459 |
| 5 5 7 7 | 3 3 1 1 | 16 16 | 626 | -0.003935 |
| 5 5 7 7 | 4 3 1 1 | 17 16 | 642 | 0.006782 |
| 7 4 6 1 | 1 1 1 1 | 8 1 | 709 | -0.004626 |
| 7 4 6 1 | 1 1 1 2 | 8 2 | 710 | -0.004746 |
| 6 4 7 1 | 1 1 1 1 | 10 1 | 726 | 0.004626 |
| 6 4 7 1 | 1 1 1 2 | 10 2 | 727 | 0.004746 |
| 7 8 6 5 | 1 1 1 1 | 8 7 | 715 | -0.005766 |
| 6 8 7 5 | 1 1 1 1 | 10 7 | 732 | 0.005766 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | 825 | 0.003851 |
| 6 5 2 1 | 1 2 1 1 | 13 2 | 826 | -0.005012 |
| 6 5 2 1 | 1 3 1 1 | 13 3 | 827 | -0.008280 |
| 6 5 2 1 | 1 5 1 1 | 13 5 | 829 | 0.004428 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.005912 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | 0.009077 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | 852 | -0.003851 |
| 7 5 3 1 | 1 2 1 1 | 15 2 | 853 | 0.005012 |
| 7 5 3 1 | 1 3 1 1 | 15 3 | 854 | 0.008280 |
| 7 5 3 1 | 1 5 1 1 | 15 5 | 856 | -0.004428 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.005912 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | -0.009077 |
| 2 5 6 1 | 1 2 1 1 | 22 2 | 979 | 0.004066 |
| 2 5 6 1 | 1 3 1 1 | 22 3 | 980 | 0.005641 |
| 2 5 6 1 | 1 2 1 2 | 22 8 | 985 | -0.006738 |
| 2 5 6 1 | 2 2 1 2 | 23 8 | 1007 | 0.004390 |
| 2 5 6 1 | 1 3 1 2 | 22 9 | 986 | -0.003640 |
| 3 5 7 1 | 1 2 1 1 | 24 2 | 1024 | -0.004066 |
| 3 5 7 1 | 1 3 1 1 | 24 3 | 1025 | -0.005641 |
| 3 5 7 1 | 1 2 1 2 | 24 8 | 1030 | 0.006738 |
| 3 5 7 1 | 2 2 1 2 | 25 8 | 1054 | -0.004390 |
| 3 5 7 1 | 1 3 1 2 | 24 9 | 1031 | 0.003640 |
| 6 6 2 2 | 1 1 1 1 | 13 13 | 837 | -0.015066 |
| 1 6 5 2 | 2 1 1 1 | 18 13 | 912 | 0.011504 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | 990 | 0.004860 |
| 2 6 6 2 | 2 1 1 1 | 23 13 | 1012 | 0.008920 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.014891 |
| 3 6 7 2 | 2 1 1 1 | 25 13 | 1059 | 0.014975 |
| 7 7 3 3 | 1 1 1 1 | 15 15 | 866 | 0.015066 |
| 1 7 5 3 | 2 1 1 1 | 18 15 | 914 | -0.011504 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.014891 |
| 2 7 6 3 | 2 1 1 1 | 23 15 | 1014 | -0.014975 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | 1037 | -0.004860 |
| 3 7 7 3 | 2 1 1 1 | 25 15 | 1061 | -0.008920 |
| 2 1 6 5 | 1 2 1 1 | 22 18 | 995 | -0.008242 |
| 2 1 6 5 | 2 2 1 1 | 23 18 | 1017 | 0.005051 |
| 3 1 7 5 | 1 2 1 1 | 24 18 | 1040 | 0.008242 |
| 3 1 7 5 | 2 2 1 1 | 25 18 | 1064 | -0.005051 |
| 2 2 6 6 | 2 1 1 1 | 23 22 | 1021 | -0.013627 |
| 2 2 6 6 | 2 2 1 1 | 23 23 | 1022 | 0.005213 |
| 3 2 7 6 | 2 1 1 1 | 25 22 | 1068 | -0.008040 |
| 3 2 7 6 | 1 2 1 1 | 24 23 | 1045 | 0.008040 |
| 3 3 7 7 | 2 1 1 1 | 25 24 | 1070 | 0.013627 |
| 3 3 7 7 | 2 2 1 1 | 25 25 | 1071 | -0.005213 |
| 6 6 1 1 | 2 1 2 2 | 4 3 | 1080 | 0.003629 |
| 5 6 2 1 | 4 1 1 2 | 8 3 | 1102 | -0.003607 |
| 8 6 3 1 | 1 1 1 2 | 11 3 | 1129 | 0.003670 |
| 2 6 5 1 | 2 1 1 2 | 13 3 | 1152 | 0.006581 |
| 1 6 6 1 | 3 1 1 2 | 16 3 | 1194 | -0.004340 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | 1243 | 0.004225 |
| 4 6 7 1 | 1 1 1 2 | 19 3 | 1245 | 0.006716 |
| 1 2 6 5 | 2 2 1 1 | 15 13 | 1189 | 0.004363 |
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.003682 |
| 1 1 6 6 | 3 2 1 1 | 16 15 | 1206 | -0.006236 |
| 7 7 1 1 | 2 1 2 2 | 4 3 | 1270 | -0.003629 |
| 8 7 2 1 | 1 1 1 2 | 5 3 | 1274 | -0.003670 |
| 5 7 3 1 | 4 1 1 2 | 9 3 | 1300 | -0.003607 |
| 3 7 5 1 | 2 1 1 2 | 13 3 | 1342 | -0.006581 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | 1353 | -0.004225 |
| 4 7 6 1 | 1 1 1 2 | 14 3 | 1355 | -0.006716 |
| 1 7 7 1 | 3 1 1 2 | 17 3 | 1400 | -0.004340 |
| 1 3 7 5 | 2 2 1 1 | 16 13 | 1394 | -0.004363 |
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.003682 |
| 1 1 7 7 | 3 2 1 1 | 17 16 | 1413 | -0.006236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.003600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.6036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5485 %
Double Excitation Contribution : 1.4515 %
||T1||/||T2|| : 8.2397
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 | | 0.236074 |
| 5 5 | 1 1 | 15 | | 0.412917 |
| 6 6 | 1 1 | 21 | | 0.601521 |
| 7 7 | 1 1 | 23 | | 0.601521 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | 274 | -0.024919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.0145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2550 %
Double Excitation Contribution : 2.7450 %
||T1||/||T2|| : 5.9523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.848677 |
| 6 6 | 1 1 | 21 | | -0.277407 |
| 7 7 | 1 1 | 23 | | -0.277407 |
+-----------------------------------------------------------------------------+
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.033586 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | -0.054825 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.054825 |
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.037901 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.037901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.197236
Printed all double excitations greater than 0.033136
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1328876265 30.8274404724
2 1.1928152854 32.4581550229
3 1.4932385806 40.6330887331
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.469266559147911
@@ 1 2 -194.409338900271536
@@ 1 3 -194.108915605112458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7664 %
Double Excitation Contribution (+/-): 0.0982 % / 0.1354 %
||T1||/||T2|| : 20.6656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.686194 |
| 7 7 | 1 1 | 23 | | 0.686194 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.010768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199766
Printed all double excitations greater than 0.009667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7068 %
Double Excitation Contribution (+/-): 0.0934 % / 0.1998 %
||T1||/||T2|| : 18.4419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.702752 |
| 7 7 | 1 1 | 23 | | 0.702752 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.012942 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (-) 864 | 0.011599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199707
Printed all double excitations greater than 0.010829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2779 %
Double Excitation Contribution (+/-): 0.2189 % / 0.5031 %
||T1||/||T2|| : 11.7255
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 | | 0.420531 |
| 5 5 | 1 1 | 15 | | 0.874188 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.018552 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.025185 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.018552 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.025185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016995
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6253013909 17.0153163958
2 1.6620237287 45.2259662483
3 2.0382217375 55.4628348043
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.976852794744900
@@ 2 2 -193.940130456962208
@@ 2 3 -193.563932448178207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0185 %
Double Excitation Contribution : 1.9815 %
||T1||/||T2|| : 7.0333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.988929 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.030562 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.063302 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.056133 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.028877 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.046002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198009
Printed all double excitations greater than 0.028153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.2260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2222 %
Double Excitation Contribution : 1.7778 %
||T1||/||T2|| : 7.4330
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 | | 0.983251 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.037485 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.042942 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.036860 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.034090 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033176 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.030549 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.033355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 55.4628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3055 %
Double Excitation Contribution : 3.6945 %
||T1||/||T2|| : 5.1056
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 | | 0.970598 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 2 2 | 3 7 | 117 | -0.073914 |
| 1 1 2 1 | 3 1 1 2 | 7 6 | 102 | 0.040037 |
| 1 1 2 1 | 1 2 1 2 | 5 7 | 119 | -0.064248 |
| 6 1 5 1 | 2 1 1 2 | 12 6 | 107 | -0.046063 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.052681 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.042770 |
| 1 1 6 5 | 2 2 1 1 | 15 18 | 1003 | -0.047810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196271
Printed all double excitations greater than 0.038442
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5934023159 16.1472984089
2 1.6234627858 44.1766696146
3 2.0138547468 54.7997752579
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.008751869787204
@@ 2 2 -193.978691399896235
@@ 2 3 -193.588299438894325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3540 %
Double Excitation Contribution (+/-): 0.2080 % / 0.4379 %
||T1||/||T2|| : 12.4019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.994239 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.030472 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025746 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.027628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.1767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4690 %
Double Excitation Contribution (+/-): 0.1415 % / 0.3896 %
||T1||/||T2|| : 13.6860
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 | | 0.981056 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.014623 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.019498 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.018055 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.016327 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016111 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.016217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 54.7998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7732 %
Double Excitation Contribution (+/-): 0.3376 % / 0.8892 %
||T1||/||T2|| : 8.9729
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 | | 0.983487 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 2 2 | 3 7 | (-) 117 | 0.036695 |
| 1 1 2 1 | 1 2 1 2 | 5 7 | (+) 119 | -0.028386 |
| 1 1 2 1 | 1 2 1 2 | 5 7 | (-) 119 | 0.032041 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.028073 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.022811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022152
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6253016355 17.0153230500
2 1.6620236045 45.2259628678
3 2.0382221091 55.4628449167
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.976852550208918
@@ 3 2 -193.940130581193870
@@ 3 3 -193.563932076557307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0185 %
Double Excitation Contribution : 1.9815 %
||T1||/||T2|| : 7.0333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.988929 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.028877 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.046005 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.056132 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.063301 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.030563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198009
Printed all double excitations greater than 0.028153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.2260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2222 %
Double Excitation Contribution : 1.7778 %
||T1||/||T2|| : 7.4330
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 | | 0.983251 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.036860 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.042941 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.037485 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.034090 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033355 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.030550 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.033176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 55.4628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3056 %
Double Excitation Contribution : 3.6944 %
||T1||/||T2|| : 5.1057
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 | | 0.970597 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 8 8 | 141 | -0.064247 |
| 1 1 3 1 | 5 3 1 2 | 10 8 | 143 | -0.073914 |
| 7 1 5 1 | 2 2 1 2 | 12 7 | 126 | 0.040038 |
| 5 1 7 1 | 6 2 1 2 | 19 7 | 133 | -0.046063 |
| 7 1 1 5 | 2 4 2 1 | 4 20 | 1030 | -0.047810 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.042746 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.052695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196271
Printed all double excitations greater than 0.038442
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5934023624 16.1472996745
2 1.6234631001 44.1766781683
3 2.0138568344 54.7998320655
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.008751823277095
@@ 3 2 -193.978691085555738
@@ 3 3 -193.588297351255790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3540 %
Double Excitation Contribution (+/-): 0.2080 % / 0.4379 %
||T1||/||T2|| : 12.4019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.994239 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.027627 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.030471 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.1767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4690 %
Double Excitation Contribution (+/-): 0.1414 % / 0.3896 %
||T1||/||T2|| : 13.6862
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 | | 0.981056 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.018055 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.014622 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.019498 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.016327 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016216 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.016110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 54.7998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7733 %
Double Excitation Contribution (+/-): 0.3376 % / 0.8892 %
||T1||/||T2|| : 8.9731
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 | | -0.983486 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 8 8 | (+) 141 | 0.028386 |
| 1 1 3 1 | 3 3 1 2 | 8 8 | (-) 141 | -0.032040 |
| 1 1 3 1 | 5 3 1 2 | 10 8 | (-) 143 | -0.036695 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.022808 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.028072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022152
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.271
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2321882717 33.5295484812
2 1.2459473525 33.9039521151
3 1.9739286324 53.7133304180
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.369965913946942
@@ 4 2 -194.356206833151873
@@ 4 3 -193.628225553332015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.5295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1079 %
Double Excitation Contribution : 0.8921 %
||T1||/||T2|| : 10.5400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.702221 |
| 7 6 | 1 1 | 8 | | -0.702221 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004141 |
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.008656 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.005257 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.004512 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008799 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004054 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008799 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.004865 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.004865 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005716 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.005716 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.004141 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.008656 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004054 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.008799 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.008799 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.005020 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | 204 | 0.004538 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010204 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.010204 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.005257 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004512 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.004865 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.004865 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005716 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005716 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.010204 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.005020 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | 277 | -0.004538 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010204 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006363 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.004431 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006363 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006772 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.004431 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.006363 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006363 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.006772 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006772 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.006772 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.004611 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.004726 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.004726 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.004611 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.005745 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.014823 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.007012 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.014823 |
| 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.005175 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004611 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.005315 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | 564 | -0.004047 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.005710 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.008672 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | 566 | -0.004795 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.005040 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.005745 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.006962 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.004726 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005745 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004611 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.005040 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.006962 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.004726 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005745 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.014823 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.005315 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.007012 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.014823 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.008672 |
| 7 7 6 7 | 2 1 1 1 | 9 23 | 612 | 0.004795 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.005710 |
| 6 7 7 7 | 2 1 1 1 | 11 23 | 614 | 0.004047 |
| 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.005175 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.006532 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.004207 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.004207 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006691 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006691 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006532 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.004343 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.004207 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006691 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.004207 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006691 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.004343 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.006198 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.006198 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006198 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.006198 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.005864 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.011374 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.003801 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.006150 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011395 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.008966 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.004939 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008169 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013376 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.005238 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012914 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.005238 |
| 6 5 3 1 | 2 4 1 2 | 6 10 | 1091 | 0.004369 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013376 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.003801 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.012914 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.004939 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008169 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013376 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.006150 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011395 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.005864 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.008966 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.011374 |
| 2 5 7 1 | 2 5 1 1 | 11 5 | 1041 | -0.004369 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013376 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.003933 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005439 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.009581 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010820 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.010494 |
| 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004870 |
| 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004682 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007848 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004682 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.006467 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.003933 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005033 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005439 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009614 |
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004376 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.006467 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007848 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010820 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.010494 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.009581 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009614 |
| 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004870 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005033 |
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004376 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004682 |
| 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.003778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0624 %
Double Excitation Contribution : 0.9376 %
||T1||/||T2|| : 10.2788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.702779 |
| 7 6 | 1 1 | 8 | | 0.702779 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.019417 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.019417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8155 %
Double Excitation Contribution : 3.1845 %
||T1||/||T2|| : 5.5138
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 | | -0.695091 |
| 3 2 | 1 1 | 3 | | -0.695091 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 2 1 2 | 3 7 | 430 | 0.041934 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.036178 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.036178 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | 480 | 0.041934 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.042115 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.042115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196790
Printed all double excitations greater than 0.035690
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 8
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 1.1928151588 32.4581515788
2 1.2328902605 33.5486505671
3 1.9498806950 53.0589527547
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.409339026837131
@@ 4 2 -194.369263925187539
@@ 4 3 -193.652273490701845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.4582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7068 %
Double Excitation Contribution (+/-): 0.0934 % / 0.1998 %
||T1||/||T2|| : 18.4418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.702752 |
| 7 6 | 1 1 | 8 | | 0.702752 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004290 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.003547 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.002237 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002256 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.003943 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (+) 72 | -0.002171 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003109 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004340 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004937 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003093 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004279 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002383 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002423 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002795 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002862 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004290 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004937 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003093 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004279 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003109 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004340 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.003214 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002326 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.003420 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003263 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002534 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005035 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.003547 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.002237 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002256 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.003943 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (+) 289 | -0.002171 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002423 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002383 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.002862 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002795 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002534 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005035 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.003214 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002326 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.003420 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003263 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002183 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002757 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003156 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002183 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003156 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003374 |
| 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | 0.002678 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.002494 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003374 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005531 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005034 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005531 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005034 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.007847 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.003388 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005756 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005096 |
| 3 5 2 5 | 2 6 1 1 | 4 20 | (-) 574 | -0.002322 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002294 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007588 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.002398 |
| 2 5 3 5 | 1 4 1 1 | 5 18 | (+) 553 | -0.002479 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002799 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.004282 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 566 | -0.002437 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.002485 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003667 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002712 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.003447 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002345 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (+) 547 | 0.002205 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002857 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002294 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.002485 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003667 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002712 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.003447 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002345 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (+) 595 | -0.002205 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002857 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005096 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007588 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.002398 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.003388 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.007847 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005756 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.004282 |
| 7 7 6 7 | 2 1 1 1 | 9 23 | (-) 612 | -0.002437 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | (+) 622 | 0.002479 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002799 |
| 6 7 7 7 | 1 2 1 1 | 10 24 | (-) 624 | -0.002322 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003246 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003291 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003246 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003291 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003068 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002792 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003068 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.002886 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.005570 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.002844 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005535 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004786 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004383 |
| 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002426 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.002415 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | -0.002534 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.004009 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005007 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.003371 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006701 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.003371 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006593 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006701 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002415 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.002534 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004009 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006593 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.002844 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005535 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.002886 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004786 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004383 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.005570 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005007 |
| 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002426 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002561 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004452 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.003925 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005147 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005508 |
| 7 1 2 5 | 2 4 1 1 | 4 20 | (-) 1199 | 0.002354 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004517 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003608 |
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002753 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002319 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003020 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002478 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002561 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004250 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003020 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004517 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003608 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005147 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005508 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004452 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004250 |
| 8 3 1 7 | 1 2 1 1 | 1 25 | (-) 1251 | 0.002354 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002478 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.003925 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002319 |
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199707
Printed all double excitations greater than 0.002166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6745 %
Double Excitation Contribution (+/-): 0.1001 % / 0.2254 %
||T1||/||T2|| : 17.4991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.704302 |
| 7 6 | 1 1 | 8 | | 0.704302 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | -0.004355 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.003730 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.002340 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004224 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | -0.003137 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | -0.004345 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005066 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.003137 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004345 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002391 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002391 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002795 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002795 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004355 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005066 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003137 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004345 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003137 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004345 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | 0.004483 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.003290 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002355 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.003472 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003303 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.003303 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003730 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002340 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.004224 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002391 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002391 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002795 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.002795 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | -0.003303 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.003290 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.002355 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003472 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003303 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (+) 279 | -0.004445 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | -0.002824 |
| 5 5 7 6 | 6 1 1 1 | 19 13 | (-) 247 | -0.002399 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.002824 |
| 5 5 7 6 | 1 4 1 1 | 14 16 | (+) 299 | -0.002867 |
| 5 5 7 6 | 2 4 1 1 | 15 16 | (-) 300 | 0.003938 |
| 5 5 7 6 | 3 5 1 1 | 16 17 | (-) 320 | 0.002399 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 384 | 0.002313 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 406 | -0.002371 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 408 | 0.002371 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005404 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005411 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | (-) 382 | -0.002313 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.005404 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | 0.005411 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | 0.002881 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010236 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.003668 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005916 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.004630 |
| 3 5 2 5 | 2 6 1 1 | 4 20 | (-) 574 | -0.002385 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002313 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007944 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.002515 |
| 2 5 3 5 | 1 4 1 1 | 5 18 | (+) 553 | -0.002713 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.003074 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.004350 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 566 | -0.002470 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.002528 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003717 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | -0.002881 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002751 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.003493 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002371 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002881 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.002313 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.002528 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003717 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002751 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.003493 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002371 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.002881 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.004630 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.007944 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | -0.002515 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | -0.003668 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.010236 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | 0.005916 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004350 |
| 7 7 6 7 | 2 1 1 1 | 9 23 | (-) 612 | 0.002470 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | (+) 622 | -0.002713 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | 0.003074 |
| 6 7 7 7 | 1 2 1 1 | 10 24 | (-) 624 | 0.002385 |
| 7 6 1 1 | 1 1 2 2 | 3 3 | (-) 666 | 0.002439 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003290 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | -0.003290 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.003668 |
| 1 1 7 6 | 5 1 1 1 | 19 14 | (-) 891 | -0.002437 |
| 1 1 7 6 | 2 4 1 1 | 16 17 | (-) 945 | 0.002437 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.002942 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.005708 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | 0.005320 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004908 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004500 |
| 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002492 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.002479 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002601 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004100 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005127 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | -0.003630 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | 0.006882 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.003630 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.008301 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006882 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002479 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.002601 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004100 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.008301 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005320 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002942 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.004908 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.004500 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005708 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005127 |
| 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | -0.002492 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002737 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004280 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004680 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005702 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005829 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004825 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003953 |
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002841 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002876 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003256 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002522 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002737 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004580 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.003256 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004825 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.003953 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005702 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005829 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | 0.004280 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004580 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | 0.002522 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.004680 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | 0.002876 |
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | -0.002841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199674
Printed all double excitations greater than 0.002282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.0590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0392 %
Double Excitation Contribution (+/-): 0.2456 % / 0.7153 %
||T1||/||T2|| : 10.1526
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 | | -0.700991 |
| 3 2 | 1 1 | 3 | | -0.700991 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 2 1 2 | 3 7 | (-) 430 | -0.020968 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (-) 480 | -0.020968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019605
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 22
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 0.7397220654 20.1288613289
2 0.8085159234 22.0008374305
3 1.5197110430 41.3534410786
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.862432120329942
@@ 5 2 -194.793638262320712
@@ 5 3 -194.082443142703397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9257 %
Double Excitation Contribution : 1.0743 %
||T1||/||T2|| : 9.5961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.703023 |
| 3 7 | 1 1 | 24 | | 0.703023 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | 0.021901 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.028076 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.021901 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.028076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8360 %
Double Excitation Contribution : 1.1640 %
||T1||/||T2|| : 9.2146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.701020 |
| 3 7 | 1 1 | 24 | | 0.701020 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.028454 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.028454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3158 %
Double Excitation Contribution : 2.6842 %
||T1||/||T2|| : 6.0212
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 | 17 | | 0.234273 |
| 5 1 | 1 2 | 7 | | 0.955413 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.034876 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.054636 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.059459 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.059459 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.038762 |
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.034641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197298
Printed all double excitations greater than 0.032767
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 22
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 0.6686665367 18.1953420386
2 0.7102431460 19.3266991277
3 1.4527302124 39.5307999626
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.933487648977689
@@ 5 2 -194.891911039706372
@@ 5 3 -194.149423973297957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6933 %
Double Excitation Contribution (+/-): 0.0964 % / 0.2102 %
||T1||/||T2|| : 18.0305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.703096 |
| 3 7 | 1 1 | 24 | | 0.703096 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.012625 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.012625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199693
Printed all double excitations greater than 0.011075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6592 %
Double Excitation Contribution (+/-): 0.0996 % / 0.2412 %
||T1||/||T2|| : 17.0997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.705249 |
| 3 7 | 1 1 | 24 | | -0.705249 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.012958 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.012958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199659
Printed all double excitations greater than 0.011676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2431 %
Double Excitation Contribution (+/-): 0.2709 % / 0.4861 %
||T1||/||T2|| : 11.4505
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 | 17 | | 0.323865 |
| 5 1 | 1 2 | 7 | | 0.930252 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.024965 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.027770 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.024965 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.027770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017400
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7833277240 21.3154316589
2 1.1441024721 31.1326119442
3 1.6932354618 46.0752807098
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.818826461726871
@@ 6 2 -194.458051713569802
@@ 6 3 -193.908918723851741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4240 %
Double Excitation Contribution : 1.5760 %
||T1||/||T2|| : 7.9026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.988925 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.029596 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.055018 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.045763 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.025230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.1326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6919 %
Double Excitation Contribution : 1.3081 %
||T1||/||T2|| : 8.6859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.989114 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.032315 |
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.025557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.0753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7551 %
Double Excitation Contribution : 2.2449 %
||T1||/||T2|| : 6.5990
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 | 12 | | 0.979122 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 1 2 1 1 | 1 14 | 326 | 0.044426 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.036500 |
| 1 5 5 6 | 5 5 1 1 | 21 17 | 421 | 0.033361 |
| 5 8 1 7 | 3 1 2 1 | 9 19 | 459 | 0.033649 |
| 6 5 1 5 | 2 2 1 1 | 2 16 | 762 | -0.031835 |
| 5 5 2 5 | 1 1 1 1 | 5 15 | 746 | 0.031820 |
| 4 5 7 5 | 1 1 1 1 | 19 15 | 760 | -0.033311 |
| 3 5 6 7 | 2 4 1 1 | 9 17 | 1325 | 0.035020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197742
Printed all double excitations greater than 0.029966
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7709057412 20.9774123133
2 1.0943231811 29.7780485306
3 1.6730324838 45.5255297116
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.831248444490399
@@ 6 2 -194.507831004588752
@@ 6 3 -193.929121701912919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5242 %
Double Excitation Contribution (+/-): 0.1342 % / 0.3415 %
||T1||/||T2|| : 14.4634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.995572 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.014821 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.024624 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.019859 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.022919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.013795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5780 %
Double Excitation Contribution (+/-): 0.1384 % / 0.2836 %
||T1||/||T2|| : 15.3605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.988646 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.015107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199578
Printed all double excitations greater than 0.012993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3801 %
Double Excitation Contribution (+/-): 0.1201 % / 0.4997 %
||T1||/||T2|| : 12.6621
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 | 12 | | 0.974276 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.016473 |
| 1 5 5 6 | 5 5 1 1 | 21 17 | (-) 421 | 0.016218 |
| 5 8 1 7 | 3 1 2 1 | 9 19 | (-) 459 | 0.016351 |
| 4 5 7 5 | 1 1 1 1 | 19 15 | (-) 760 | 0.016824 |
| 3 5 6 7 | 2 4 1 1 | 9 17 | (-) 1325 | -0.016694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.015746
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7833277240 21.3154316589
2 1.1441024721 31.1326119442
3 1.6932354618 46.0752807098
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.818826461726871
@@ 7 2 -194.458051713569802
@@ 7 3 -193.908918723851741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4240 %
Double Excitation Contribution : 1.5760 %
||T1||/||T2|| : 7.9026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.988925 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.025230 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.029596 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.045763 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.055018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.1326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6919 %
Double Excitation Contribution : 1.3081 %
||T1||/||T2|| : 8.6859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.989114 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.025557 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.032315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.0753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7551 %
Double Excitation Contribution : 2.2449 %
||T1||/||T2|| : 6.5990
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 | 12 | | 0.979122 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 1 1 1 | 1 14 | 326 | 0.044426 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.036500 |
| 5 5 1 7 | 3 6 2 1 | 9 19 | 459 | 0.033361 |
| 1 5 5 7 | 5 4 1 1 | 21 17 | 421 | 0.033649 |
| 7 5 1 5 | 2 2 1 1 | 2 16 | 971 | -0.033311 |
| 8 5 2 5 | 1 1 1 1 | 5 15 | 955 | 0.031820 |
| 1 5 7 5 | 5 1 1 1 | 19 15 | 969 | -0.031835 |
| 7 5 2 6 | 1 2 1 1 | 3 14 | 1286 | 0.035020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197742
Printed all double excitations greater than 0.029966
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7709057412 20.9774123133
2 1.0943231811 29.7780485306
3 1.6730324838 45.5255297116
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.831248444490399
@@ 7 2 -194.507831004588752
@@ 7 3 -193.929121701912919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5242 %
Double Excitation Contribution (+/-): 0.1342 % / 0.3415 %
||T1||/||T2|| : 14.4634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.995572 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.019859 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.014821 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.022919 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.024624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.013795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5780 %
Double Excitation Contribution (+/-): 0.1384 % / 0.2836 %
||T1||/||T2|| : 15.3605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.988646 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.015107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199578
Printed all double excitations greater than 0.012993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3801 %
Double Excitation Contribution (+/-): 0.1201 % / 0.4997 %
||T1||/||T2|| : 12.6621
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 | 12 | | 0.974276 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.016473 |
| 5 5 1 7 | 3 6 2 1 | 9 19 | (-) 459 | 0.016218 |
| 1 5 5 7 | 5 4 1 1 | 21 17 | (-) 421 | 0.016351 |
| 7 5 1 5 | 2 2 1 1 | 2 16 | (-) 971 | 0.016824 |
| 7 5 2 6 | 1 2 1 1 | 3 14 | (-) 1286 | -0.016694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.015746
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.547
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7397225860 20.1288754965
2 0.7425525464 20.2058826349
3 2.3215610571 63.1728898909
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.862431599681145
@@ 8 2 -194.859601639330975
@@ 8 3 -193.280593128611628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9257 %
Double Excitation Contribution : 1.0743 %
||T1||/||T2|| : 9.5962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.703036 |
| 3 6 | 1 1 | 8 | | 0.703010 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.026582 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.023382 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.023386 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.026586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9430 %
Double Excitation Contribution : 1.0570 %
||T1||/||T2|| : 9.6750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.702962 |
| 3 6 | 1 1 | 8 | | 0.703066 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.026574 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.022096 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.022097 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.026575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 63.1729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0047 %
Double Excitation Contribution : 99.9953 %
||T1||/||T2|| : 0.0069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 11 | | -0.002807 |
| 3 6 | 1 1 | 8 | | 0.005806 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.999975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199995
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.547
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7102431460 19.3266991277
2 0.7445721450 20.2608387101
3 2.3215261672 63.1719404904
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.891911039706372
@@ 8 2 -194.857582040667012
@@ 8 3 -193.280628018437369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6592 %
Double Excitation Contribution (+/-): 0.0996 % / 0.2412 %
||T1||/||T2|| : 17.0997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.705249 |
| 3 6 | 1 1 | 8 | | 0.705249 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.012482 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199659
Printed all double excitations greater than 0.011676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6361 %
Double Excitation Contribution (+/-): 0.1062 % / 0.2578 %
||T1||/||T2|| : 16.5463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.705476 |
| 3 6 | 1 1 | 8 | | 0.705476 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.012703 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199636
Printed all double excitations greater than 0.012065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 63.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0020 %
Double Excitation Contribution (+/-): 99.9980 % / 0.0000 %
||T1||/||T2|| : 0.0045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.002867 |
| 2 7 | 2 1 | 11 | | -0.001262 |
| 3 6 | 1 1 | 8 | | 0.002867 |
| 3 6 | 2 1 | 9 | | 0.001262 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.999990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000900
Printed all double excitations greater than 0.199998
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -195.6021541856833323
Iter. 1: Coupled cluster CCSD energy : -195.6049027487980538
Iter. 2: Coupled cluster CCSD energy : -195.6079740533619997
Iter. 3: Coupled cluster CCSD energy : -195.6079534740887595
Iter. 4: Coupled cluster CCSD energy : -195.6079567114217639
Iter. 5: Coupled cluster CCSD energy : -195.6079536913837273
Iter. 6: Coupled cluster CCSD energy : -195.6079524804906669
Iter. 7: Coupled cluster CCSD energy : -195.6079524716671472
CCSD energy converged to within 0.10D-07 is -195.607952471667
Final 2-norm of the CC vector function: 3.17979708D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -195.2803640429
Total RSTAR energy: -195.6021541857
Total CCSD energy: -195.6079524717
+--------------------------------------------+
! 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: 1541
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 1.2428924836 33.8208249032
2 1.4142181930 38.4828346077
3 1.5396323439 41.8955272509
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.365059988057283
@@ 1 2 -194.193734278619900
@@ 1 3 -194.068320127806373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.8208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8936 %
Double Excitation Contribution : 1.1064 %
||T1||/||T2|| : 9.4544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.702012 |
| 7 7 | 1 1 | 23 | | -0.702012 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 21 6 | 216 | 0.006663 |
| 6 1 6 1 | 1 2 1 2 | 21 7 | 217 | 0.008260 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | 259 | -0.006663 |
| 7 1 7 1 | 1 2 1 2 | 23 7 | 260 | -0.008260 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | 221 | -0.014176 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | 264 | 0.004279 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | 223 | -0.004279 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | 266 | 0.014176 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.011997 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.011997 |
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.020193 |
| 6 6 6 6 | 2 1 1 1 | 22 21 | 252 | 0.007708 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.020193 |
| 7 7 7 7 | 2 1 1 1 | 24 23 | 299 | -0.007708 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | 359 | 0.009601 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | 381 | 0.009183 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | 382 | 0.005036 |
| 6 1 5 2 | 1 1 1 1 | 11 5 | 360 | 0.004655 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | 362 | -0.009374 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | 385 | -0.005270 |
| 5 1 6 2 | 3 3 1 1 | 15 7 | 412 | 0.006169 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | 365 | 0.009245 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | 388 | 0.005274 |
| 5 4 6 3 | 3 1 1 1 | 15 10 | 415 | -0.006141 |
| 6 6 5 5 | 1 1 1 1 | 11 11 | 366 | -0.005066 |
| 5 6 6 5 | 1 1 1 1 | 13 11 | 389 | 0.008753 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | 431 | -0.007246 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | 482 | 0.011350 |
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.004454 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.006578 |
| 5 5 6 6 | 3 1 1 1 | 15 13 | 418 | -0.006306 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | 433 | -0.007158 |
| 5 5 6 6 | 3 2 1 1 | 15 14 | 419 | 0.005229 |
| 5 5 6 6 | 3 3 1 1 | 15 15 | 420 | 0.004768 |
| 5 5 6 6 | 4 3 1 1 | 16 15 | 435 | 0.007567 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | 549 | -0.009601 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | 584 | -0.009183 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | 585 | -0.005036 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | 550 | -0.009245 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | 586 | -0.005274 |
| 5 4 7 2 | 3 1 1 1 | 16 5 | 615 | 0.006141 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | 551 | -0.004655 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | 553 | -0.009374 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | 589 | -0.005270 |
| 5 1 7 3 | 3 3 1 1 | 16 8 | 618 | 0.006169 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 556 | 0.005066 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | 579 | -0.011350 |
| 5 7 7 5 | 1 1 1 1 | 14 11 | 592 | -0.008753 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | 637 | -0.007246 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.004454 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.006578 |
| 5 5 7 7 | 3 1 1 1 | 16 14 | 624 | 0.006306 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | 640 | -0.007158 |
| 5 5 7 7 | 3 2 1 1 | 16 15 | 625 | -0.005229 |
| 5 5 7 7 | 3 3 1 1 | 16 16 | 626 | -0.004768 |
| 5 5 7 7 | 4 3 1 1 | 17 16 | 642 | 0.007567 |
| 7 4 6 1 | 1 1 1 1 | 8 1 | 709 | -0.005861 |
| 7 4 6 1 | 1 1 1 2 | 8 2 | 710 | -0.006452 |
| 6 4 7 1 | 1 1 1 1 | 10 1 | 726 | 0.005861 |
| 6 4 7 1 | 1 1 1 2 | 10 2 | 727 | 0.006452 |
| 7 8 6 5 | 1 1 1 1 | 8 7 | 715 | -0.007336 |
| 6 8 7 5 | 1 1 1 1 | 10 7 | 732 | 0.007336 |
| 7 7 6 6 | 1 1 1 1 | 8 8 | 716 | 0.004924 |
| 6 6 7 7 | 1 1 1 1 | 10 10 | 735 | -0.004924 |
| 6 5 2 1 | 1 2 1 1 | 13 2 | 826 | -0.005014 |
| 6 5 2 1 | 1 3 1 1 | 13 3 | 827 | -0.008659 |
| 6 5 2 1 | 1 5 1 1 | 13 5 | 829 | 0.004354 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.005982 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | 0.008673 |
| 7 5 3 1 | 1 2 1 1 | 15 2 | 853 | 0.005014 |
| 7 5 3 1 | 1 3 1 1 | 15 3 | 854 | 0.008659 |
| 7 5 3 1 | 1 5 1 1 | 15 5 | 856 | -0.004354 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.005982 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | -0.008673 |
| 2 5 6 1 | 1 2 1 1 | 22 2 | 979 | 0.004247 |
| 2 5 6 1 | 1 3 1 1 | 22 3 | 980 | 0.005671 |
| 2 5 6 1 | 1 2 1 2 | 22 8 | 985 | -0.005719 |
| 2 5 6 1 | 2 2 1 2 | 23 8 | 1007 | 0.004560 |
| 3 5 7 1 | 1 2 1 1 | 24 2 | 1024 | -0.004247 |
| 3 5 7 1 | 1 3 1 1 | 24 3 | 1025 | -0.005671 |
| 3 5 7 1 | 1 2 1 2 | 24 8 | 1030 | 0.005719 |
| 3 5 7 1 | 2 2 1 2 | 25 8 | 1054 | -0.004560 |
| 6 6 2 2 | 1 1 1 1 | 13 13 | 837 | -0.015493 |
| 1 6 5 2 | 2 1 1 1 | 18 13 | 912 | 0.011854 |
| 2 6 6 2 | 2 1 1 1 | 23 13 | 1012 | 0.009531 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.013976 |
| 3 6 7 2 | 2 1 1 1 | 25 13 | 1059 | 0.014210 |
| 7 7 3 3 | 1 1 1 1 | 15 15 | 866 | 0.015493 |
| 1 7 5 3 | 2 1 1 1 | 18 15 | 914 | -0.011854 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.013976 |
| 2 7 6 3 | 2 1 1 1 | 23 15 | 1014 | -0.014210 |
| 3 7 7 3 | 2 1 1 1 | 25 15 | 1061 | -0.009531 |
| 2 1 6 5 | 1 1 1 1 | 22 17 | 994 | 0.005110 |
| 2 1 6 5 | 1 2 1 1 | 22 18 | 995 | -0.006081 |
| 2 1 6 5 | 2 2 1 1 | 23 18 | 1017 | 0.005292 |
| 3 1 7 5 | 1 1 1 1 | 24 17 | 1039 | -0.005110 |
| 3 1 7 5 | 1 2 1 1 | 24 18 | 1040 | 0.006081 |
| 3 1 7 5 | 2 2 1 1 | 25 18 | 1064 | -0.005292 |
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.020079 |
| 2 2 6 6 | 2 1 1 1 | 23 22 | 1021 | -0.014850 |
| 2 2 6 6 | 2 2 1 1 | 23 23 | 1022 | 0.005593 |
| 3 2 7 6 | 2 1 1 1 | 25 22 | 1068 | -0.007825 |
| 3 2 7 6 | 1 2 1 1 | 24 23 | 1045 | 0.007825 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.020079 |
| 3 3 7 7 | 2 1 1 1 | 25 24 | 1070 | 0.014850 |
| 3 3 7 7 | 2 2 1 1 | 25 25 | 1071 | -0.005593 |
| 6 6 1 1 | 2 1 2 2 | 4 3 | 1080 | 0.004337 |
| 5 6 2 1 | 4 1 1 2 | 8 3 | 1102 | -0.004228 |
| 2 6 5 1 | 2 1 1 2 | 13 3 | 1152 | 0.007712 |
| 1 6 6 1 | 3 1 1 2 | 16 3 | 1194 | -0.005310 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | 1243 | 0.005144 |
| 4 6 7 1 | 1 1 1 2 | 19 3 | 1245 | 0.008287 |
| 1 2 6 5 | 2 1 1 1 | 15 12 | 1188 | 0.005456 |
| 1 2 6 5 | 2 2 1 1 | 15 13 | 1189 | 0.005454 |
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.007088 |
| 1 1 6 6 | 3 2 1 1 | 16 15 | 1206 | -0.008483 |
| 7 7 1 1 | 2 1 2 2 | 4 3 | 1270 | -0.004337 |
| 5 7 3 1 | 4 1 1 2 | 9 3 | 1300 | -0.004228 |
| 3 7 5 1 | 2 1 1 2 | 13 3 | 1342 | -0.007712 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | 1353 | -0.005144 |
| 4 7 6 1 | 1 1 1 2 | 14 3 | 1355 | -0.008287 |
| 1 7 7 1 | 3 1 1 2 | 17 3 | 1400 | -0.005310 |
| 1 3 7 5 | 2 1 1 1 | 16 12 | 1393 | -0.005456 |
| 1 3 7 5 | 2 2 1 1 | 16 13 | 1394 | -0.005454 |
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.007088 |
| 1 1 7 7 | 3 2 1 1 | 17 16 | 1413 | -0.008483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.004207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.4828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5380 %
Double Excitation Contribution : 2.4620 %
||T1||/||T2|| : 6.2943
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 | | 0.239296 |
| 5 5 | 1 1 | 15 | | 0.434777 |
| 6 6 | 1 1 | 21 | | 0.589625 |
| 7 7 | 1 1 | 23 | | 0.589625 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.050722 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.050722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197523
Printed all double excitations greater than 0.031381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.8955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0631 %
Double Excitation Contribution : 98.9369 %
||T1||/||T2|| : 0.1037
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 | | 0.046502 |
| 3 3 | 1 1 | 13 | | 0.046502 |
| 5 5 | 1 1 | 15 | | 0.027171 |
| 6 6 | 1 1 | 21 | | -0.052269 |
| 7 7 | 1 1 | 23 | | -0.052269 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.406883 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | -0.406883 |
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | -0.771528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.020622
Printed all double excitations greater than 0.198934
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
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 1.1297145955 30.7410979045
2 1.1901258267 32.3849711293
3 1.4876044900 40.4797773312
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.478237876211779
@@ 1 2 -194.417826644937747
@@ 1 3 -194.120347981617982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7389 %
Double Excitation Contribution (+/-): 0.1087 % / 0.1524 %
||T1||/||T2|| : 19.5438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.685988 |
| 7 7 | 1 1 | 23 | | 0.685988 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199739
Printed all double excitations greater than 0.010220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.3850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6501 %
Double Excitation Contribution (+/-): 0.0913 % / 0.2585 %
||T1||/||T2|| : 16.8771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.702358 |
| 7 7 | 1 1 | 23 | | 0.702358 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.014917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199650
Printed all double excitations greater than 0.011830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1181 %
Double Excitation Contribution (+/-): 0.2171 % / 0.6648 %
||T1||/||T2|| : 10.6015
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 | | 0.425873 |
| 5 5 | 1 1 | 15 | | 0.870524 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.027382 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.027382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018782
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.6269447145 17.0600335039
2 1.6537945458 45.0020387903
3 1.6599049308 45.1683108236
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.981007757193993
@@ 2 2 -193.954157925858908
@@ 2 3 -193.948047540883294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7318 %
Double Excitation Contribution : 2.2682 %
||T1||/||T2|| : 6.5641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.987393 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.032736 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.069364 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.054055 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.052743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197719
Printed all double excitations greater than 0.030121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.0020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3597 %
Double Excitation Contribution : 22.6403 %
||T1||/||T2|| : 1.8485
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 | | 0.871632 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.331900 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.289465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.175909
Printed all double excitations greater than 0.095164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.1683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.6829 %
Double Excitation Contribution : 74.3171 %
||T1||/||T2|| : 0.5879
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 | | 0.502085 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.562616 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.608708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.101357
Printed all double excitations greater than 0.172415
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.5950394085 16.1918459634
2 1.6164690877 43.9863614095
3 1.6298294140 44.3499143824
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.012913063216246
@@ 2 2 -193.991483383944853
@@ 2 3 -193.978123057617807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3415 %
Double Excitation Contribution (+/-): 0.1718 % / 0.4866 %
||T1||/||T2|| : 12.2829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.994065 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.032320 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.022728 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.027596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.016229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 43.9864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2081 %
Double Excitation Contribution (+/-): 0.3291 % / 1.4628 %
||T1||/||T2|| : 7.4031
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 | | 0.973926 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.078494 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.044769 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.045667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.3499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8248 %
Double Excitation Contribution (+/-): 32.5559 % / 55.6193 %
||T1||/||T2|| : 0.3662
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 | | 0.331575 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.558643 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.559243 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | -0.210172 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.413312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.068775
Printed all double excitations greater than 0.187803
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.6269447144 17.0600335010
2 1.6537945458 45.0020387902
3 1.6599049308 45.1683108232
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.981007757303274
@@ 3 2 -193.954157925862859
@@ 3 3 -193.948047540895715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7318 %
Double Excitation Contribution : 2.2682 %
||T1||/||T2|| : 6.5641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.987393 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.052743 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.054055 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.069364 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.032736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197719
Printed all double excitations greater than 0.030121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.0020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3597 %
Double Excitation Contribution : 22.6403 %
||T1||/||T2|| : 1.8485
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 | | 0.871632 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.331912 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.289453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.175909
Printed all double excitations greater than 0.095164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.1683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.6829 %
Double Excitation Contribution : 74.3171 %
||T1||/||T2|| : 0.5879
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 | | 0.502085 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.562644 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | -0.608680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.101357
Printed all double excitations greater than 0.172415
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.5950394083 16.1918459604
2 1.6164690876 43.9863614062
3 1.6298294142 44.3499143877
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.012913063325925
@@ 3 2 -193.991483384067465
@@ 3 3 -193.978123057423574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3415 %
Double Excitation Contribution (+/-): 0.1718 % / 0.4866 %
||T1||/||T2|| : 12.2829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.994065 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.027596 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.032320 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.022728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.016229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 43.9864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2081 %
Double Excitation Contribution (+/-): 0.3291 % / 1.4628 %
||T1||/||T2|| : 7.4031
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 | | 0.973926 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.078495 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.044769 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.045667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.3499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8249 %
Double Excitation Contribution (+/-): 32.5559 % / 55.6193 %
||T1||/||T2|| : 0.3662
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 | | 0.331575 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.210166 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.558648 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.559243 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.413307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.068775
Printed all double excitations greater than 0.187803
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2294756414 33.4557340539
2 1.2428921801 33.8208166449
3 1.5543998564 42.2973717089
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.378476830306596
@@ 4 2 -194.365060291543955
@@ 4 3 -194.053552615248549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.4557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7980 %
Double Excitation Contribution : 1.2020 %
||T1||/||T2|| : 9.0661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.700929 |
| 7 6 | 1 1 | 8 | | -0.700929 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009617 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.008705 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005146 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009364 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004599 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009364 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005409 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005409 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006327 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006327 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009617 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004599 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009364 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009364 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008218 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011399 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011399 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.008705 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005146 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005409 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005409 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006327 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006327 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011399 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008218 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011399 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007274 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.004954 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007274 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007605 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.004954 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007274 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007274 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007605 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007605 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007605 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.005850 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006483 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006483 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005551 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.005850 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005551 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007357 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.017998 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.009919 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.017998 |
| 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.004596 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005850 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.007308 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.005345 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.011468 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | 566 | -0.004445 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.006471 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007357 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008235 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006483 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007357 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005850 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.006471 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008235 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006483 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007357 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.017998 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.007308 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.009919 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.017998 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.011468 |
| 7 7 6 7 | 2 1 1 1 | 9 23 | 612 | 0.004445 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.005345 |
| 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.004596 |
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.004485 |
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.004485 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007664 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005150 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005150 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008348 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008348 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007664 |
| 1 2 7 5 | 1 1 1 1 | 15 12 | 849 | -0.005140 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005385 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005150 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008348 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005150 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008348 |
| 3 1 5 6 | 1 3 1 1 | 12 16 | 922 | 0.005140 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005385 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008826 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008826 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008826 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008826 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.005896 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.011736 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.007633 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011181 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.008542 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.004987 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008513 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013558 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.007358 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013090 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.007358 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013558 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013090 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.004987 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008513 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013558 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.007633 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011181 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.005896 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.008542 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.011736 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013558 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005395 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007521 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.014593 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011379 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.007797 |
| 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004494 |
| 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004941 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.005204 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005521 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004941 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.005486 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005283 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005395 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.014593 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009405 |
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004619 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.005486 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005521 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.014593 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011379 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.007797 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.014593 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007521 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009405 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.005204 |
| 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004494 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005283 |
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004619 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004941 |
| 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.004385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.8208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6369 %
Double Excitation Contribution : 1.3631 %
||T1||/||T2|| : 8.5064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.701099 |
| 7 6 | 1 1 | 8 | | 0.701099 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.025084 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.025084 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.023723 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.023723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.2974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0047 %
Double Excitation Contribution : 99.9953 %
||T1||/||T2|| : 0.0069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.004777 |
| 7 6 | 1 1 | 8 | | 0.004777 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.909410 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | 0.363702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199995
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1901273298 32.3850120310
2 1.2291508904 33.4468971302
3 1.5652489571 42.5925907564
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.417825141827791
@@ 4 2 -194.378801581283625
@@ 4 3 -194.042703514549657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6501 %
Double Excitation Contribution (+/-): 0.0913 % / 0.2585 %
||T1||/||T2|| : 16.8769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.702358 |
| 7 6 | 1 1 | 8 | | 0.702358 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004689 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.003905 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.003251 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002682 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.003874 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002960 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004682 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004637 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003007 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004495 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002557 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002692 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003032 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003185 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004689 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004637 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003007 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004495 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002960 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004682 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004021 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002446 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.004052 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003479 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002458 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005660 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.003905 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.003251 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002682 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.003874 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002692 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002557 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003185 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003032 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002458 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005660 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004021 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002446 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.004052 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003479 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002426 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002753 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003600 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002426 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003600 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003778 |
| 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | 0.002659 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.002425 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003778 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005495 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004674 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005495 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004674 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010431 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.004627 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005650 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.004485 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002920 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007443 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.003146 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002668 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.005995 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 566 | -0.002373 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003347 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003539 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002715 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004290 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003251 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003689 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002920 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.003347 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003539 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002715 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004290 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003251 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003689 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.004485 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007443 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003146 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004627 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010431 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005650 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.005995 |
| 7 7 6 7 | 2 1 1 1 | 9 23 | (-) 612 | -0.002373 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002668 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003770 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002549 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002499 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004169 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003770 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002772 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002549 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004169 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002499 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002772 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004343 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003489 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004343 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003021 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.005876 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.003409 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005431 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004462 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004283 |
| 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002505 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.002441 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.004220 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004584 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.004699 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006950 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.004699 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006679 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006950 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002441 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004220 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006679 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.003409 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005431 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003021 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004462 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004283 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.005876 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004584 |
| 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002505 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002523 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003532 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.007505 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004154 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005460 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005023 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | -0.002889 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.005055 |
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002868 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002442 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002725 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002523 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.002910 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004193 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.005055 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.007505 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005460 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005023 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.002910 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003532 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004193 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | -0.002889 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002725 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004154 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002442 |
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199650
Printed all double excitations greater than 0.002366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5763 %
Double Excitation Contribution (+/-): 0.0991 % / 0.3246 %
||T1||/||T2|| : 15.3296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.703761 |
| 7 6 | 1 1 | 8 | | 0.703761 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.014091 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.014091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199576
Printed all double excitations greater than 0.013019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.5926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1975 %
Double Excitation Contribution (+/-): 0.0075 % / 99.7951 %
||T1||/||T2|| : 0.0445
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 | | 0.030595 |
| 3 2 | 1 1 | 3 | | 0.030595 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.486758 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.501519 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.486758 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.501519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.008887
Printed all double excitations greater than 0.199802
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
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 0.7371449233 20.0587337253
2 0.8048461378 21.9009774845
3 1.5210937370 41.3910660979
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.870807548403718
@@ 5 2 -194.803106333907095
@@ 5 3 -194.086858734630425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5838 %
Double Excitation Contribution : 1.4162 %
||T1||/||T2|| : 8.3435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.701780 |
| 3 7 | 1 1 | 24 | | 0.701780 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.026521 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.038791 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026521 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.038791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4981 %
Double Excitation Contribution : 1.5019 %
||T1||/||T2|| : 8.0983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.699788 |
| 3 7 | 1 1 | 24 | | 0.699788 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.026110 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.037683 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026110 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.037683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198492
Printed all double excitations greater than 0.024510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8148 %
Double Excitation Contribution : 3.1852 %
||T1||/||T2|| : 5.5132
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 | 17 | | 0.251112 |
| 5 1 | 1 2 | 7 | | 0.948289 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.038930 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.056911 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.057402 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.057402 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.041637 |
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.039904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196789
Printed all double excitations greater than 0.035694
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
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 0.6657158349 18.1150493579
2 0.7080402646 19.2667556753
3 1.4517695762 39.5046597235
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.942236636776727
@@ 5 2 -194.899912207100073
@@ 5 3 -194.156182895424394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6526 %
Double Excitation Contribution (+/-): 0.0935 % / 0.2538 %
||T1||/||T2|| : 16.9378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.702933 |
| 3 7 | 1 1 | 24 | | 0.702933 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014667 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.014667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199652
Printed all double excitations greater than 0.011787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6105 %
Double Excitation Contribution (+/-): 0.0876 % / 0.3019 %
||T1||/||T2|| : 15.9924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.705045 |
| 3 7 | 1 1 | 24 | | -0.705045 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.013042 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014886 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.013042 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199610
Printed all double excitations greater than 0.012482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1376 %
Double Excitation Contribution (+/-): 0.2397 % / 0.6227 %
||T1||/||T2|| : 10.7217
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 | 17 | | 0.341911 |
| 5 1 | 1 2 | 7 | | 0.922914 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.022698 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.028120 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.022698 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.028120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018573
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.7796233462 21.2146304135
2 1.1418216747 31.0705482909
3 1.5098685557 41.0856133767
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.828329125430116
@@ 6 2 -194.466130796917781
@@ 6 3 -194.098083915929010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8573 %
Double Excitation Contribution : 2.1427 %
||T1||/||T2|| : 6.7580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.986001 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.037331 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.033261 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.033437 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.067204 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.047891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197846
Printed all double excitations greater than 0.029276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2878 %
Double Excitation Contribution : 1.7122 %
||T1||/||T2|| : 7.5767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.987079 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.037817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.0856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9920 %
Double Excitation Contribution : 99.0080 %
||T1||/||T2|| : 0.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.027060 |
| 2 5 | 1 1 | 12 | | 0.078054 |
| 5 2 | 1 1 | 5 | | -0.054533 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.734958 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.618870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.019920
Printed all double excitations greater than 0.199005
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.7682365175 20.9047790420
2 1.0918522308 29.7108105535
3 1.4832547847 40.3614158278
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.839715954160482
@@ 6 2 -194.516100240842036
@@ 6 3 -194.124697686965476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4423 %
Double Excitation Contribution (+/-): 0.1191 % / 0.4386 %
||T1||/||T2|| : 13.3529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.995094 |
+-----------------------------------------------------------------------------+
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.015105 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.018491 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.027503 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017402 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.024777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.014936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4783 %
Double Excitation Contribution (+/-): 0.1415 % / 0.3802 %
||T1||/||T2|| : 13.8093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.988180 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.018888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.3614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6625 %
Double Excitation Contribution (+/-): 12.5777 % / 85.7598 %
||T1||/||T2|| : 0.1300
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 | 12 | | 0.115579 |
| 5 2 | 1 1 | 5 | | 0.054276 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.561055 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.349112 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.708840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.025787
Printed all double excitations greater than 0.198331
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.7796233462 21.2146304135
2 1.1418216747 31.0705482909
3 1.5098685557 41.0856133767
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.828329125430116
@@ 7 2 -194.466130796917810
@@ 7 3 -194.098083915929038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8573 %
Double Excitation Contribution : 2.1427 %
||T1||/||T2|| : 6.7580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.986001 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.033261 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.037331 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.033437 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.047891 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.067204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197846
Printed all double excitations greater than 0.029276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2878 %
Double Excitation Contribution : 1.7122 %
||T1||/||T2|| : 7.5767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.987079 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.037817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.0856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9920 %
Double Excitation Contribution : 99.0080 %
||T1||/||T2|| : 0.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.027060 |
| 3 5 | 1 1 | 12 | | 0.078054 |
| 5 3 | 1 1 | 6 | | -0.054533 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.734958 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.618870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.019920
Printed all double excitations greater than 0.199005
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.7682365175 20.9047790420
2 1.0918522308 29.7108105535
3 1.4832547847 40.3614158278
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.839715954160482
@@ 7 2 -194.516100240842036
@@ 7 3 -194.124697686965476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4423 %
Double Excitation Contribution (+/-): 0.1191 % / 0.4386 %
||T1||/||T2|| : 13.3529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.995094 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.015105 |
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017402 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.018491 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.024777 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.027503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.014936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4783 %
Double Excitation Contribution (+/-): 0.1415 % / 0.3802 %
||T1||/||T2|| : 13.8093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.988180 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.018888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.3614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6625 %
Double Excitation Contribution (+/-): 12.5777 % / 85.7598 %
||T1||/||T2|| : 0.1300
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 | 12 | | 0.115579 |
| 5 3 | 1 1 | 6 | | 0.054276 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.561055 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.349112 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.708840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.025787
Printed all double excitations greater than 0.198331
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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 0.7371449911 20.0587355708
2 0.7397109883 20.1285599078
3 1.6071650467 43.7331855748
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.870807480582869
@@ 8 2 -194.868241483336135
@@ 8 3 -194.000787424958730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5838 %
Double Excitation Contribution : 1.4162 %
||T1||/||T2|| : 8.3435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.701762 |
| 3 6 | 1 1 | 8 | | 0.701797 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.034105 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.026472 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.026470 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.034103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6238 %
Double Excitation Contribution : 1.3762 %
||T1||/||T2|| : 8.4655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.701853 |
| 3 6 | 1 1 | 8 | | 0.701847 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.033959 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.024676 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.024676 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.033959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.7332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0062 %
Double Excitation Contribution : 99.9938 %
||T1||/||T2|| : 0.0079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.005437 |
| 3 6 | 1 1 | 8 | | 0.005437 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.702603 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.702599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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 0.7080402646 19.2667556753
2 0.7420299236 20.1916613469
3 1.5757426043 42.8781374227
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.899912207100073
@@ 8 2 -194.865922548048474
@@ 8 3 -194.032209867327822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6105 %
Double Excitation Contribution (+/-): 0.0876 % / 0.3019 %
||T1||/||T2|| : 15.9924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.705045 |
| 3 6 | 1 1 | 8 | | 0.705045 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015293 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.012636 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.012636 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199610
Printed all double excitations greater than 0.012482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5786 %
Double Excitation Contribution (+/-): 0.0949 % / 0.3265 %
||T1||/||T2|| : 15.3719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.705241 |
| 3 6 | 1 1 | 8 | | 0.705241 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015376 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013429 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.013429 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.015376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199578
Printed all double excitations greater than 0.012983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.8781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0018 %
Double Excitation Contribution (+/-): 98.4841 % / 1.5141 %
||T1||/||T2|| : 0.0042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.002755 |
| 3 6 | 1 1 | 8 | | 0.002755 |
| 6 3 | 1 1 | 5 | | -0.001120 |
| 7 2 | 1 1 | 3 | | 0.001120 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.986919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.000842
Printed all double excitations greater than 0.199998
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -195.6079524716671472
Iter. 1: Coupled cluster CC3 energy : -195.6113081594934897
Iter. 2: Coupled cluster CC3 energy : -195.6111708909362221
Iter. 3: Coupled cluster CC3 energy : -195.6112051962313103
Iter. 4: Coupled cluster CC3 energy : -195.6112079793678333
Iter. 5: Coupled cluster CC3 energy : -195.6112076243237823
Iter. 6: Coupled cluster CC3 energy : -195.6112076664527706
Iter. 7: Coupled cluster CC3 energy : -195.6112076686541741
CC3 energy converged to within 0.10D-07 is -195.611207668654
Final 2-norm of the CC vector function: 3.52569884D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -195.2803640429
Total RSTAR energy: -195.6079524717
Total CC3 energy: -195.6112076687
+--------------------------------------------+
! 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: 1541
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= 1.539632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2419112546 33.7941243047
2 1.3536762483 36.8354044887
3 1.3826170289 37.6229231879
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.369296414014940
@@ 1 2 -194.257531420342104
@@ 1 3 -194.228590639782880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8004 %
Double Excitation Contribution : 1.1996 %
||T1||/||T2|| : 9.0754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.701650 |
| 7 7 | 1 1 | 23 | | -0.701650 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.024440 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.024440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.8354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0060 %
Double Excitation Contribution : 99.9940 %
||T1||/||T2|| : 0.0077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.005435 |
| 7 7 | 1 1 | 23 | | -0.005435 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.650095 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.650095 |
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.223239 |
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.223239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.6229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.5192 %
Double Excitation Contribution : 64.4808 %
||T1||/||T2|| : 0.7422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.361976 |
| 6 6 | 1 1 | 21 | | 0.318523 |
| 7 7 | 1 1 | 23 | | 0.318523 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.515176 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.515176 |
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.177081 |
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | -0.177081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.119196
Printed all double excitations greater than 0.160600
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.382617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.241959 33.795433
2 1.361857 37.058016
3 1.388222 37.775440
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.388222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.241958 33.795405
2 1.361578 37.050422
3 1.388041 37.770529
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.388041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.241958 33.795406
2 1.361587 37.050656
3 1.388046 37.770649
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -194.223161807215916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.7954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8042 %
Double Excitation Contribution : 1.1958 %
||T1||/||T2|| : 9.0900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.701663 |
| 7 7 | 1 1 | 23 | | -0.701663 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.024281 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.024281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0029 %
Double Excitation Contribution : 99.9971 %
||T1||/||T2|| : 0.0054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.003731 |
| 7 7 | 1 1 | 23 | | -0.003731 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.649299 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.649299 |
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.224702 |
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.224702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.9893 %
Double Excitation Contribution : 56.0107 %
||T1||/||T2|| : 0.8862
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 | | 0.137038 |
| 5 5 | 1 1 | 15 | | 0.384008 |
| 6 6 | 1 1 | 21 | | 0.363318 |
| 7 7 | 1 1 | 23 | | 0.363318 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.477824 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.477824 |
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.165608 |
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | -0.165608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.132649
Printed all double excitations greater than 0.149681
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= 1.361587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.241963 33.795543
2 1.362893 37.086208
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= 1.362893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.241963 33.795537
2 1.362832 37.084538
Converged root to diff. 0.000061 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -194.248375915322669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.7955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8043 %
Double Excitation Contribution : 1.1957 %
||T1||/||T2|| : 9.0904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.701663 |
| 7 7 | 1 1 | 23 | | -0.701663 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.024281 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.024281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0025 %
Double Excitation Contribution : 99.9975 %
||T1||/||T2|| : 0.0050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.003492 |
| 7 7 | 1 1 | 23 | | -0.003492 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.649185 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.649185 |
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.224888 |
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.224888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199997
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.241963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.242000 33.796529
Converged root to diff. -0.000036 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -194.369208038235342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.7965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8076 %
Double Excitation Contribution : 1.1924 %
||T1||/||T2|| : 9.1028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.701675 |
| 7 7 | 1 1 | 23 | | -0.701675 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.024117 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.024117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021840
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
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= 1.487604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1300675994 30.7507036298
2 1.1895991286 32.3706389452
3 1.4547748908 39.5864384923
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -194.481140069281281
@@ 1 2 -194.421608540015285
@@ 1 3 -194.156432777862733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.7507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7248 %
Double Excitation Contribution (+/-): 0.1144 % / 0.1608 %
||T1||/||T2|| : 19.0366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.686416 |
| 7 7 | 1 1 | 23 | | 0.686416 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199725
Printed all double excitations greater than 0.010492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6268 %
Double Excitation Contribution (+/-): 0.0975 % / 0.2756 %
||T1||/||T2|| : 16.3396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.702280 |
| 7 7 | 1 1 | 23 | | 0.702280 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.015101 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.012343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199626
Printed all double excitations greater than 0.012217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1577 %
Double Excitation Contribution (+/-): 0.0069 % / 99.8354 %
||T1||/||T2|| : 0.0397
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 | | -0.024205 |
| 3 3 | 1 1 | 13 | | 0.024205 |
| 6 6 | 1 1 | 21 | | -0.014064 |
| 7 7 | 1 1 | 23 | | 0.014064 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | -0.991847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.007943
Printed all double excitations greater than 0.199842
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= 1.454775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.130062 30.750546
2 1.189600 32.370656
3 1.455507 39.606349
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= 1.455507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.130062 30.750550
2 1.189600 32.370655
3 1.455490 39.605908
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -194.155717291258725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7248 %
Double Excitation Contribution (+/-): 0.1144 % / 0.1608 %
||T1||/||T2|| : 19.0366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.686416 |
| 7 7 | 1 1 | 23 | | 0.686416 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199725
Printed all double excitations greater than 0.010492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.3707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6269 %
Double Excitation Contribution (+/-): 0.0975 % / 0.2756 %
||T1||/||T2|| : 16.3401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.702280 |
| 7 7 | 1 1 | 23 | | 0.702280 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.015102 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.012343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199627
Printed all double excitations greater than 0.012217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1572 %
Double Excitation Contribution (+/-): 0.0069 % / 99.8359 %
||T1||/||T2|| : 0.0397
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 | | -0.024203 |
| 3 3 | 1 1 | 13 | | 0.024203 |
| 6 6 | 1 1 | 21 | | -0.013982 |
| 7 7 | 1 1 | 23 | | 0.013982 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | -0.991832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.007931
Printed all double excitations greater than 0.199843
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= 1.189600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.130047 30.750156
2 1.189640 32.371750
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -194.421567700254514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.7502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7257 %
Double Excitation Contribution (+/-): 0.1139 % / 0.1604 %
||T1||/||T2|| : 19.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.686387 |
| 7 7 | 1 1 | 23 | | 0.686387 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199725
Printed all double excitations greater than 0.010475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6281 %
Double Excitation Contribution (+/-): 0.0972 % / 0.2747 %
||T1||/||T2|| : 16.3676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.702280 |
| 7 7 | 1 1 | 23 | | 0.702280 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.015063 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.012250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199628
Printed all double excitations greater than 0.012197
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.130047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.130039 30.749913
Converged root to diff. 0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -194.481169112272170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.7499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7257 %
Double Excitation Contribution (+/-): 0.1139 % / 0.1604 %
||T1||/||T2|| : 19.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.686387 |
| 7 7 | 1 1 | 23 | | 0.686387 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199725
Printed all double excitations greater than 0.010475
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.659905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6336184975 17.2416363770
2 1.5258261452 41.5198414738
3 1.6134615251 43.9045214676
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.977589171190630
@@ 2 2 -194.085381523483676
@@ 2 3 -193.997746143551694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3844 %
Double Excitation Contribution : 2.6156 %
||T1||/||T2|| : 6.1018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.985593 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.036029 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.075440 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059712 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.058154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.5198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0612 %
Double Excitation Contribution : 99.9388 %
||T1||/||T2|| : 0.0248
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 | | 0.016401 |
| 2 1 | 1 2 | 3 | | -0.017342 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.618423 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.748032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.004949
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.9045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2342 %
Double Excitation Contribution : 97.7658 %
||T1||/||T2|| : 0.1512
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 | | 0.076977 |
| 2 1 | 1 2 | 3 | | -0.118105 |
| 5 6 | 1 1 | 13 | | -0.036741 |
| 5 6 | 2 1 | 14 | | -0.030406 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.725313 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.621486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.029895
Printed all double excitations greater than 0.197753
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= 1.613462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633516 17.238848
2 1.527245 41.558455
3 1.583518 43.089704
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= 1.583518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633450 17.237057
2 1.528135 41.582668
3 1.584370 43.112893
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= 1.584370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633452 17.237112
2 1.528111 41.582017
3 1.584346 43.112238
Converged root to diff. 0.000024 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -194.026862038882712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3916 %
Double Excitation Contribution : 2.6084 %
||T1||/||T2|| : 6.1105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.985631 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.035959 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.075323 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059591 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.058041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197374
Printed all double excitations greater than 0.032301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.5820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0632 %
Double Excitation Contribution : 99.9368 %
||T1||/||T2|| : 0.0252
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 | | 0.016601 |
| 2 1 | 1 2 | 3 | | -0.017696 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.619666 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.746967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.005029
Printed all double excitations greater than 0.199937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.1122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0001 %
Double Excitation Contribution : 99.9999 %
||T1||/||T2|| : 0.0010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 4 1 | 16 | | -0.000622 |
| 8 7 | 1 1 | 19 | | -0.000623 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.487275 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | 0.487328 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.487314 |
| 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | 0.487307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.000400
Printed all double excitations greater than 0.200000
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= 1.528111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633333 17.233868
2 1.529760 41.626884
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= 1.529760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633337 17.233972
2 1.529715 41.625660
Converged root to diff. 0.000045 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -194.081492752186676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3966 %
Double Excitation Contribution : 2.6034 %
||T1||/||T2|| : 6.1165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.985657 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.035909 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.075242 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059510 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.057962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.6257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0648 %
Double Excitation Contribution : 99.9352 %
||T1||/||T2|| : 0.0255
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 | | 0.016753 |
| 2 1 | 1 2 | 3 | | -0.017977 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.620628 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.746155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.005091
Printed all double excitations greater than 0.199935
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.633337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.631862 17.193842
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.631862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.631860 17.193784
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -194.979347730006793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4624 %
Double Excitation Contribution : 2.5376 %
||T1||/||T2|| : 6.1974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.985995 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.035258 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.074095 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.058398 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.056913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197446
Printed all double excitations greater than 0.031860
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.629829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6021046582 16.3841011891
2 1.5006565053 40.8349407330
3 1.5172048647 41.2852444983
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.009103010447546
@@ 2 2 -194.110551163349783
@@ 2 3 -194.094002803963292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2403 %
Double Excitation Contribution (+/-): 0.1987 % / 0.5610 %
||T1||/||T2|| : 11.4297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.993491 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.017842 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.035302 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025297 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.8349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2494 %
Double Excitation Contribution (+/-): 56.1948 % / 43.5558 %
||T1||/||T2|| : 0.0500
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 | | -0.040685 |
| 2 1 | 1 2 | 3 | | -0.027887 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.494693 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.738726 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | -0.311375 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.267394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.009988
Printed all double excitations greater than 0.199750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.2852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1853 %
Double Excitation Contribution (+/-): 10.2488 % / 89.5659 %
||T1||/||T2|| : 0.0431
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 | | -0.035308 |
| 2 1 | 1 2 | 3 | | -0.022083 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.304953 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.314211 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.415628 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.766034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.008609
Printed all double excitations greater than 0.199815
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.517205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601849 16.377146
2 1.503914 40.923590
3 1.520534 41.375826
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.520534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601859 16.377409
2 1.503821 40.921049
3 1.520438 41.373226
Converged root to diff. 0.000096 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -194.090769525572426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2434 %
Double Excitation Contribution (+/-): 0.1978 % / 0.5588 %
||T1||/||T2|| : 11.4532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.993508 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.017788 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.035215 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025213 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.9210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2628 %
Double Excitation Contribution (+/-): 55.4997 % / 44.2375 %
||T1||/||T2|| : 0.0513
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 | | -0.041484 |
| 2 1 | 1 2 | 3 | | -0.029002 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.499138 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.734043 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | -0.307847 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.275255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.010252
Printed all double excitations greater than 0.199737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1861 %
Double Excitation Contribution (+/-): 10.7897 % / 89.0242 %
||T1||/||T2|| : 0.0432
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 | | -0.035176 |
| 2 1 | 1 2 | 3 | | -0.022473 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.299969 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.322385 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.418759 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.762853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.008629
Printed all double excitations greater than 0.199814
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= 1.503821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601810 16.376092
2 1.504288 40.933762
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= 1.504288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601812 16.376129
2 1.504275 40.933408
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -194.106932553222236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2434 %
Double Excitation Contribution (+/-): 0.1978 % / 0.5588 %
||T1||/||T2|| : 11.4532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.993508 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.017788 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.035215 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025213 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.9334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2629 %
Double Excitation Contribution (+/-): 55.4966 % / 44.2405 %
||T1||/||T2|| : 0.0513
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 | | -0.041501 |
| 2 1 | 1 2 | 3 | | -0.029008 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.499156 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.734017 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | -0.307845 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.275268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.010255
Printed all double excitations greater than 0.199737
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.601812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600290 16.334727
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600287 16.334651
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -195.010920268198248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2630 %
Double Excitation Contribution (+/-): 0.1926 % / 0.5445 %
||T1||/||T2|| : 11.6053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.993615 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.017448 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034642 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024683 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.029751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017170
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.659905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6336184973 17.2416363733
2 1.5258261451 41.5198414721
3 1.6134615221 43.9045213867
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.977589171326855
@@ 3 2 -194.085381523547511
@@ 3 3 -193.997746146521280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3844 %
Double Excitation Contribution : 2.6156 %
||T1||/||T2|| : 6.1018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.985593 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.058154 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059712 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.075440 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.036029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.5198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0612 %
Double Excitation Contribution : 99.9388 %
||T1||/||T2|| : 0.0248
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 | | 0.016401 |
| 3 1 | 1 2 | 3 | | -0.017342 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.618428 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | -0.748027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.004949
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.9045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2342 %
Double Excitation Contribution : 97.7658 %
||T1||/||T2|| : 0.1512
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 | | 0.076976 |
| 3 1 | 1 2 | 3 | | -0.118105 |
| 5 7 | 1 1 | 14 | | -0.036741 |
| 5 7 | 2 1 | 15 | | -0.030407 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.621183 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.725616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.029895
Printed all double excitations greater than 0.197753
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= 1.613462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633516 17.238848
2 1.527245 41.558455
3 1.583518 43.089704
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= 1.583518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633450 17.237057
2 1.528135 41.582668
3 1.584370 43.112893
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= 1.584370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633452 17.237112
2 1.528111 41.582017
3 1.584346 43.112238
Converged root to diff. 0.000024 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -194.026862041868725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3916 %
Double Excitation Contribution : 2.6084 %
||T1||/||T2|| : 6.1105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.985631 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.058041 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059591 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.075323 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.035959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197374
Printed all double excitations greater than 0.032301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.5820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0632 %
Double Excitation Contribution : 99.9368 %
||T1||/||T2|| : 0.0252
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 | | 0.016601 |
| 3 1 | 1 2 | 3 | | -0.017696 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.619666 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | -0.746967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.005029
Printed all double excitations greater than 0.199937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.1122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0001 %
Double Excitation Contribution : 99.9999 %
||T1||/||T2|| : 0.0010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 4 1 | 17 | | -0.000623 |
| 8 6 | 1 1 | 13 | | 0.000622 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.487290 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.487327 |
| 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | -0.487304 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | -0.487300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.000400
Printed all double excitations greater than 0.200000
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= 1.528111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633333 17.233868
2 1.529760 41.626884
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= 1.529760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633337 17.233972
2 1.529715 41.625660
Converged root to diff. 0.000045 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -194.081492753881804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3966 %
Double Excitation Contribution : 2.6034 %
||T1||/||T2|| : 6.1165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.985657 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.057962 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059510 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.075242 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.035909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.6257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0648 %
Double Excitation Contribution : 99.9352 %
||T1||/||T2|| : 0.0255
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 | | 0.016752 |
| 3 1 | 1 2 | 3 | | -0.017977 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.620628 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | -0.746155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.005091
Printed all double excitations greater than 0.199935
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.633337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.631862 17.193842
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.631862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.631860 17.193784
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -194.979347730010318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4624 %
Double Excitation Contribution : 2.5376 %
||T1||/||T2|| : 6.1974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.985995 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.056913 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.058398 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.074095 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.035258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197446
Printed all double excitations greater than 0.031860
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.629829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6021046582 16.3841011894
2 1.5006565053 40.8349407323
3 1.5172048652 41.2852445128
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.009103010437059
@@ 3 2 -194.110551163375618
@@ 3 3 -194.094002803430811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2403 %
Double Excitation Contribution (+/-): 0.1987 % / 0.5610 %
||T1||/||T2|| : 11.4297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.993491 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030374 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.035302 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.017842 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.8349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2494 %
Double Excitation Contribution (+/-): 56.1948 % / 43.5558 %
||T1||/||T2|| : 0.0500
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 | | -0.040685 |
| 3 1 | 1 2 | 3 | | -0.027887 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.311377 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.494691 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.738726 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.267397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.009988
Printed all double excitations greater than 0.199750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.2852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1853 %
Double Excitation Contribution (+/-): 10.2488 % / 89.5659 %
||T1||/||T2|| : 0.0431
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 | | -0.035308 |
| 3 1 | 1 2 | 3 | | -0.022083 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.415651 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.304976 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.314211 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.766011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.008609
Printed all double excitations greater than 0.199815
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.517205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601849 16.377146
2 1.503914 40.923590
3 1.520534 41.375826
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.520534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601859 16.377409
2 1.503821 40.921049
3 1.520438 41.373227
Converged root to diff. 0.000096 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -194.090769524577354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2434 %
Double Excitation Contribution (+/-): 0.1978 % / 0.5588 %
||T1||/||T2|| : 11.4532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.993508 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030291 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.035215 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.017788 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.9210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2628 %
Double Excitation Contribution (+/-): 55.4997 % / 44.2375 %
||T1||/||T2|| : 0.0513
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 | | -0.041484 |
| 3 1 | 1 2 | 3 | | -0.029002 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.307849 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.499137 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.734043 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.275257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.010252
Printed all double excitations greater than 0.199737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1861 %
Double Excitation Contribution (+/-): 10.7897 % / 89.0242 %
||T1||/||T2|| : 0.0432
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 | | -0.035176 |
| 3 1 | 1 2 | 3 | | -0.022473 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.418775 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.299984 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.322384 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.762837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.008629
Printed all double excitations greater than 0.199814
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= 1.503821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601810 16.376092
2 1.504288 40.933762
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= 1.504288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601812 16.376129
2 1.504275 40.933408
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -194.106932553398963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2434 %
Double Excitation Contribution (+/-): 0.1978 % / 0.5588 %
||T1||/||T2|| : 11.4532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.993508 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030291 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.035215 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.017788 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.9334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2629 %
Double Excitation Contribution (+/-): 55.4966 % / 44.2405 %
||T1||/||T2|| : 0.0513
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 | | -0.041501 |
| 3 1 | 1 2 | 3 | | -0.029008 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.307847 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.499154 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.734017 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.275269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.010255
Printed all double excitations greater than 0.199737
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.601812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600290 16.334727
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600287 16.334651
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -195.010920268172327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2630 %
Double Excitation Contribution (+/-): 0.1926 % / 0.5445 %
||T1||/||T2|| : 11.6053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.993615 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.029751 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034642 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.017448 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017170
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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= 1.554400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2287424725 33.4357835146
2 1.2419066292 33.7939984403
3 1.3528648738 36.8133258643
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.382465196144722
@@ 4 2 -194.369301039445787
@@ 4 3 -194.258342794884953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.4358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7230 %
Double Excitation Contribution : 1.2770 %
||T1||/||T2|| : 8.7925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.700641 |
| 7 6 | 1 1 | 8 | | -0.700641 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004582 |
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009718 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.009626 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005269 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009484 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004771 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009484 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005533 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005533 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006372 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006372 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.004582 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009718 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004771 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009484 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009484 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008497 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011508 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011508 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.009626 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005269 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005533 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005533 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006372 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006372 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011508 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008497 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011508 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007450 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.005336 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007450 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007654 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.005336 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007450 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007450 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007654 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007654 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007654 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.005957 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006608 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006608 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005354 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.005957 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005354 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007461 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.018273 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.009543 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018273 |
| 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.004558 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005957 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.006877 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.005316 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.011619 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.006224 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007461 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008304 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006608 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007461 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005957 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.006224 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008304 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006608 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007461 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.018273 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.006877 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.009543 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.018273 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.011619 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.005316 |
| 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.004558 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007775 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005232 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005232 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008507 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008507 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007775 |
| 1 2 7 5 | 1 1 1 1 | 15 12 | 849 | -0.005243 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005461 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005232 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008507 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005232 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008507 |
| 3 1 5 6 | 1 3 1 1 | 12 16 | 922 | 0.005243 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005461 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.009081 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.009081 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.009081 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.009081 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.006122 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012067 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.007710 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011373 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.008662 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.005099 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008633 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013896 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.007383 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013272 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.007383 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013896 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013272 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.005099 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008633 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013896 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.007710 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011373 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.006122 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.008662 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012067 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013896 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005526 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008561 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.017100 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011569 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008888 |
| 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004658 |
| 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004998 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.005471 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006338 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004998 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.005710 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005461 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005526 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.017100 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009546 |
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004681 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.005710 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006338 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.017100 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011569 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008888 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.017100 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008561 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009546 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.005471 |
| 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004658 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005461 |
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004681 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004998 |
| 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.004520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.7940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4872 %
Double Excitation Contribution : 1.5128 %
||T1||/||T2|| : 8.0687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.700537 |
| 7 6 | 1 1 | 8 | | 0.700537 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.025427 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.025427 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.029690 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.029690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0033 %
Double Excitation Contribution : 99.9967 %
||T1||/||T2|| : 0.0057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.004031 |
| 7 6 | 1 1 | 8 | | -0.004031 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.931435 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | 0.319604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199997
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= 1.352865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.228785 33.436951
2 1.241968 33.795680
3 1.363318 37.097774
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= 1.363318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.228784 33.436910
2 1.241966 33.795614
3 1.362807 37.083862
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= 1.362807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.228784 33.436912
2 1.241966 33.795618
3 1.362832 37.084544
Converged root to diff. -0.000025 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -194.248375700208697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.4369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7263 %
Double Excitation Contribution : 1.2737 %
||T1||/||T2|| : 8.8040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.700649 |
| 7 6 | 1 1 | 8 | | -0.700649 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004575 |
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009715 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.009584 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005267 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009481 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004765 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009481 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005531 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005531 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006371 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006371 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.004575 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009715 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004765 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009481 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009481 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008490 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011505 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011505 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.009584 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005267 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005531 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005531 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006371 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006371 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011505 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008490 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011505 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007446 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.005324 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007446 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007653 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.005324 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007446 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007446 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007653 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007653 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007653 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.005955 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006606 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006606 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005365 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.005955 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005365 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007459 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.018253 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.009546 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018253 |
| 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.004559 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005955 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.006881 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.005316 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.011605 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.006224 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007459 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008298 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006606 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007459 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005955 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.006224 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008298 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006606 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007459 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.018253 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.006881 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.009546 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.018253 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.011605 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.005316 |
| 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.004559 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007772 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005230 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005230 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008504 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008504 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007772 |
| 1 2 7 5 | 1 1 1 1 | 15 12 | 849 | -0.005239 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005460 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005230 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008504 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005230 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008504 |
| 3 1 5 6 | 1 3 1 1 | 12 16 | 922 | 0.005239 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005460 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.009076 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.009076 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.009076 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.009076 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.006113 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012056 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.007705 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011367 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.008658 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.005095 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008630 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013887 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.007380 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013267 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.007380 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013887 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013267 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.005095 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008630 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013887 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.007705 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011367 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.006113 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.008658 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012056 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013887 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005523 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008522 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.016977 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011566 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008847 |
| 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004654 |
| 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004996 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.005463 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006309 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004996 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.005704 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005457 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005523 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.016977 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009544 |
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004680 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.005704 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006309 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.016977 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011566 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008847 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.016977 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008522 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009544 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.005463 |
| 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004654 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005457 |
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004680 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004996 |
| 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.004514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.7956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4957 %
Double Excitation Contribution : 1.5043 %
||T1||/||T2|| : 8.0917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.700566 |
| 7 6 | 1 1 | 8 | | 0.700566 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.025399 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.025399 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.029395 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.029395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.0845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0013 %
Double Excitation Contribution : 99.9987 %
||T1||/||T2|| : 0.0036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.002500 |
| 7 6 | 1 1 | 8 | | -0.002500 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.930213 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | 0.322335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199999
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= 1.241966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.228808 33.437554
2 1.241999 33.796515
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -194.369208567214315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7275 %
Double Excitation Contribution : 1.2725 %
||T1||/||T2|| : 8.8081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.700654 |
| 7 6 | 1 1 | 8 | | -0.700654 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004570 |
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009713 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.009575 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005265 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009479 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004762 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009479 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005528 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005528 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006371 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006371 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.004570 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009713 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004762 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009479 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009479 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008487 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011504 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011504 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.009575 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005265 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005528 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005528 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006371 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006371 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011504 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008487 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011504 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007443 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.005319 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007443 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007652 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.005319 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007443 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007443 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007652 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007652 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007652 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.005953 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006604 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006604 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005371 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.005953 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005371 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007458 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.018243 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.009548 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018243 |
| 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.004561 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005953 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.006883 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.005318 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.011597 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.006224 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007458 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008292 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006604 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007458 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005953 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.006224 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008292 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006604 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007458 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.018243 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.006883 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.009548 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.018243 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.011597 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.005318 |
| 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.004561 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007771 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005229 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005229 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008501 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008501 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007771 |
| 1 2 7 5 | 1 1 1 1 | 15 12 | 849 | -0.005242 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005459 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005229 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008501 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005229 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008501 |
| 3 1 5 6 | 1 3 1 1 | 12 16 | 922 | 0.005242 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005459 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.009073 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.009073 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.009073 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.009073 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.006107 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012050 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.007705 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011365 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.008656 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.005094 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008629 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013878 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.007382 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013265 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.007382 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013878 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013265 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.005094 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008629 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013878 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.007705 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011365 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.006107 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.008656 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012050 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013878 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005521 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008503 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.016954 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011563 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008826 |
| 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004652 |
| 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004996 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.005458 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006295 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004996 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.005700 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005454 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005521 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.016954 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009542 |
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004679 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.005700 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006295 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.016954 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011563 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008826 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.016954 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008503 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009542 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.005458 |
| 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004652 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005454 |
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004679 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004996 |
| 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.004512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.7965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5002 %
Double Excitation Contribution : 1.4998 %
||T1||/||T2|| : 8.1042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.700583 |
| 7 6 | 1 1 | 8 | | 0.700583 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.025393 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.025393 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.029224 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.029224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024493
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.228808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.228809 33.437603
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -194.382398313538090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7275 %
Double Excitation Contribution : 1.2725 %
||T1||/||T2|| : 8.8081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.700654 |
| 7 6 | 1 1 | 8 | | -0.700654 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004570 |
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009713 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.009575 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005265 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009479 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004762 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009479 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005528 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005528 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006371 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006371 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.004570 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009713 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004762 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009479 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009479 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008487 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011504 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011504 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.009575 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005265 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005528 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005528 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006371 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006371 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011504 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008487 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011504 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007443 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.005319 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007443 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007652 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.005319 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007443 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007443 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007652 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007652 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007652 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.005953 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006604 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006604 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005371 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.005953 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005371 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007458 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.018243 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.009548 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018243 |
| 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.004561 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005953 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.006883 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.005318 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.011597 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.006224 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007458 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008292 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006604 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007458 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005953 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.006224 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008292 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006604 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007458 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.018243 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.006883 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.009548 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.018243 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.011597 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.005318 |
| 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.004561 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007771 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005229 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005229 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008501 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008501 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007771 |
| 1 2 7 5 | 1 1 1 1 | 15 12 | 849 | -0.005242 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005459 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005229 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008501 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005229 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008501 |
| 3 1 5 6 | 1 3 1 1 | 12 16 | 922 | 0.005242 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005459 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.009073 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.009073 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.009073 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.009073 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.006107 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012050 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.007705 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011365 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.008656 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.005094 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008629 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013878 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.007382 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013265 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.007382 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013878 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013265 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.005094 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008629 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013878 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.007705 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011365 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.006107 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.008656 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012050 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013878 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005521 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008503 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.016954 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011563 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008826 |
| 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004652 |
| 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004996 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.005458 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006295 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004996 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.005700 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005454 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005521 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.016954 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009542 |
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004679 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.005700 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006295 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.016954 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011563 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008826 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.016954 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008503 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009542 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.005458 |
| 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004652 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005454 |
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004679 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004996 |
| 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.004512
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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= 1.565249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1895872615 32.3703160250
2 1.2284354896 33.4274300852
3 1.2998451468 35.3705857031
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -194.421620407115256
@@ 4 2 -194.382772179033822
@@ 4 3 -194.311362521851891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6264 %
Double Excitation Contribution (+/-): 0.0976 % / 0.2759 %
||T1||/||T2|| : 16.3302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.702280 |
| 7 6 | 1 1 | 8 | | 0.702280 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004745 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004649 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.003776 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002734 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004054 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002989 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004741 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004805 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003042 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004565 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002635 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002767 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003069 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003217 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004745 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004805 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003042 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004565 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002989 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004741 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004321 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002522 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.004143 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003502 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002463 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005715 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.004649 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.003776 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002734 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004054 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002767 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002635 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003217 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003069 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002463 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005715 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004321 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002522 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.004143 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003502 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002614 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002786 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003699 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002614 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003699 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003812 |
| 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | 0.002689 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.002458 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003812 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005878 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004787 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005878 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004787 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010748 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.004455 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005735 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.004361 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002973 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007766 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.002956 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002658 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.006075 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003243 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003599 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002710 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004317 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003311 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003737 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002973 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.003243 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003599 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002710 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004317 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003311 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003737 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.004361 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007766 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.002956 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004455 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010748 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005735 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.006075 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002658 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003823 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002587 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002538 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004247 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003823 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002809 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002587 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004247 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002538 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002809 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004474 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003582 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004474 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003130 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006036 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.003451 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005529 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004554 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004341 |
| 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002557 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.002497 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.004277 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004719 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.004803 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007050 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.004803 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006855 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007050 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002497 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004277 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006855 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.003451 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005529 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003130 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004554 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004341 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006036 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004719 |
| 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002557 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002589 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004016 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.009371 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004221 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005556 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005543 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | -0.003062 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.005497 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002492 |
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002969 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002471 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.002451 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002803 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002589 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.003017 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004248 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.002451 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.005497 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002492 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.009371 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005556 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005543 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.003017 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004016 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004248 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | -0.003062 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002803 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004221 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002471 |
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199626
Printed all double excitations greater than 0.002445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5235 %
Double Excitation Contribution (+/-): 0.1070 % / 0.3694 %
||T1||/||T2|| : 14.4526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.703567 |
| 7 6 | 1 1 | 8 | | 0.703567 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.014482 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.014482 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.015860 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.015860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199523
Printed all double excitations greater than 0.013805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0378 %
Double Excitation Contribution (+/-): 0.1087 % / 99.8535 %
||T1||/||T2|| : 0.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.013721 |
| 7 6 | 1 1 | 8 | | 0.013721 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.931882 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.317864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.003889
Printed all double excitations greater than 0.199962
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= 1.299845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.189624 32.371324
2 1.228506 33.429350
3 1.314143 35.759649
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= 1.314143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.189624 32.371318
2 1.228505 33.429322
3 1.313431 35.740276
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= 1.313431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.189624 32.371318
2 1.228505 33.429323
3 1.313467 35.741244
Converged root to diff. -0.000036 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -194.297741083223173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6276 %
Double Excitation Contribution (+/-): 0.0973 % / 0.2751 %
||T1||/||T2|| : 16.3560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.702280 |
| 7 6 | 1 1 | 8 | | 0.702280 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004744 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004601 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.003745 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002733 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004049 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002989 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004740 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004797 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003041 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004563 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002633 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002765 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003069 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003217 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004744 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004797 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003041 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004563 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002989 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004740 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004305 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002519 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.004140 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003502 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002463 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005714 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.004601 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.003745 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002733 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004049 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002765 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002633 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003217 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003069 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002463 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005714 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004305 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002519 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.004140 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003502 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002605 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002786 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003695 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002605 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003695 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003811 |
| 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | 0.002689 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.002458 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003811 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005860 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004785 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005860 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004785 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010723 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.004455 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005734 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.004350 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002972 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007743 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.002961 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002659 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.006065 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003242 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003596 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002706 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004313 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003309 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003735 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002972 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.003242 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003596 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002706 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004313 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003309 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003735 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.004350 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007743 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.002961 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004455 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010723 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005734 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.006065 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002659 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003821 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002586 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002536 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004245 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003821 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002808 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002586 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004245 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002536 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002808 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004469 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003579 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004469 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003124 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006029 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.003450 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005527 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004551 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004340 |
| 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002556 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.002496 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.004277 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004715 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.004797 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007048 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.004797 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006848 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007048 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002496 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004277 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006848 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.003450 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005527 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003124 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004551 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004340 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006029 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004715 |
| 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002556 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002588 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003994 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.009299 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004221 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005556 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005515 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | -0.003050 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.005476 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002472 |
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002966 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002471 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.002449 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002801 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002588 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.003002 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004249 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.002449 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.005476 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002472 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.009299 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005556 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005515 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.003002 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003994 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004249 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | -0.003050 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002801 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004221 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002471 |
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199627
Printed all double excitations greater than 0.002441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5283 %
Double Excitation Contribution (+/-): 0.1066 % / 0.3651 %
||T1||/||T2|| : 14.5265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.703581 |
| 7 6 | 1 1 | 8 | | 0.703581 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.014454 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.014454 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.015628 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.015628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.7412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0089 %
Double Excitation Contribution (+/-): 0.1112 % / 99.8799 %
||T1||/||T2|| : 0.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.006619 |
| 7 6 | 1 1 | 8 | | 0.006619 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.930407 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.321445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.001888
Printed all double excitations greater than 0.199991
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= 1.228505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.189640 32.371764
2 1.228524 33.429833
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -194.382683878967754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6279 %
Double Excitation Contribution (+/-): 0.0972 % / 0.2749 %
||T1||/||T2|| : 16.3633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.702281 |
| 7 6 | 1 1 | 8 | | 0.702281 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004743 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004595 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.003742 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002732 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004046 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002988 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004738 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004795 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003040 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004562 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002633 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002764 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003068 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003216 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004743 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004795 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003040 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004562 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002988 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004738 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004303 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002518 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.004139 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003501 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002463 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005713 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.004595 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.003742 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002732 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004046 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002764 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002633 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003216 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003068 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002463 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005713 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004303 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002518 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.004139 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003501 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002605 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002785 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003695 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002605 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003695 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003811 |
| 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | 0.002688 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.002457 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003811 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005857 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004782 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005857 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004782 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010720 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.004455 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005732 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.004351 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002972 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007739 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.002960 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002659 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.006063 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003242 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003595 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002705 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004312 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003308 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003735 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002972 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.003242 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003595 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002705 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004312 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003308 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003735 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.004351 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007739 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.002960 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004455 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010720 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005732 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.006063 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002659 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003820 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002586 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002536 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004244 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003820 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002808 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002586 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004244 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002536 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002808 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004469 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003578 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004469 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003122 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006027 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.003450 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005524 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004549 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004338 |
| 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002555 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.002494 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.004275 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004711 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.004796 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007045 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.004796 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006844 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007045 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002494 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004275 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006844 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.003450 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005524 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003122 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004549 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004338 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006027 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004711 |
| 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002555 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002587 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003990 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.009276 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004219 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005553 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005512 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | -0.003049 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.005473 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002470 |
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002965 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002470 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.002447 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002800 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002587 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.002999 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004247 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.002447 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.005473 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002470 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.009276 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005553 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005512 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.002999 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003990 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004247 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | -0.003049 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002800 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004219 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002470 |
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199628
Printed all double excitations greater than 0.002440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5289 %
Double Excitation Contribution (+/-): 0.1065 % / 0.3646 %
||T1||/||T2|| : 14.5356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.703584 |
| 7 6 | 1 1 | 8 | | 0.703584 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.014450 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.014450 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.015599 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.015599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013727
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.189640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.189641 32.371781
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -194.421566580704479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6279 %
Double Excitation Contribution (+/-): 0.0972 % / 0.2749 %
||T1||/||T2|| : 16.3633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.702281 |
| 7 6 | 1 1 | 8 | | 0.702281 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004743 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004595 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.003742 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002732 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004046 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002988 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004738 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004795 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003040 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004562 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002633 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002764 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003068 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003216 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004743 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004795 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003040 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004562 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002988 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004738 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004303 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002518 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.004139 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003501 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002463 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005713 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.004595 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.003742 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002732 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004046 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002764 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002633 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003216 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003068 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002463 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005713 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004303 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002518 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.004139 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003501 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002605 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002785 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003695 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002605 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003695 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003811 |
| 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | 0.002688 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.002457 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003811 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005857 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004782 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005857 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004782 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010720 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.004455 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005732 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.004351 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002972 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007739 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.002960 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002659 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.006063 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003242 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003595 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002705 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004312 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003308 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003735 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002972 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.003242 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003595 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002705 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004312 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003308 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003735 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.004351 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007739 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.002960 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004455 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010720 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005732 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.006063 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002659 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003820 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002586 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002536 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004244 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003820 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002808 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002586 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004244 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002536 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002808 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004469 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003578 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004469 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003122 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006027 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.003450 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005524 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004549 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004338 |
| 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002555 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.002494 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.004275 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004711 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.004796 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007045 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.004796 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006844 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007045 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002494 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004275 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006844 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.003450 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005524 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003122 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004549 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004338 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006027 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004711 |
| 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002555 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002587 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003990 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.009276 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004219 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005553 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005512 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | -0.003049 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.005473 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002470 |
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002965 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002470 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.002447 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002800 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002587 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.002999 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004247 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.002447 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.005473 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002470 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.009276 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005553 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005512 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.002999 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003990 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004247 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | -0.003049 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002800 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004219 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002470 |
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199628
Printed all double excitations greater than 0.002440
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
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= 1.521094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7381727275 20.0867017002
2 0.8049984524 21.9051221758
3 1.5276403857 41.5692094693
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.873034941195925
@@ 5 2 -194.806209216285538
@@ 5 3 -194.083567282976617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5008 %
Double Excitation Contribution : 1.4992 %
||T1||/||T2|| : 8.1057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.701473 |
| 3 7 | 1 1 | 24 | | 0.701473 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.026711 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.040153 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026711 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.040153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4075 %
Double Excitation Contribution : 1.5925 %
||T1||/||T2|| : 7.8609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.699532 |
| 3 7 | 1 1 | 24 | | 0.699532 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.026364 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.039134 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026364 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.039134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198401
Printed all double excitations greater than 0.025239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1990 %
Double Excitation Contribution : 3.8010 %
||T1||/||T2|| : 5.0308
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 | 17 | | 0.255034 |
| 5 1 | 1 2 | 7 | | 0.943894 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.040927 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.062079 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.063839 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.063839 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.044829 |
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.042005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196162
Printed all double excitations greater than 0.038992
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= 1.527640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.738175 20.086772
2 0.805001 21.905181
3 1.527655 41.569611
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -194.083552527903350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5008 %
Double Excitation Contribution : 1.4992 %
||T1||/||T2|| : 8.1057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.701473 |
| 3 7 | 1 1 | 24 | | 0.701473 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.026711 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.040153 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026711 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.040153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4075 %
Double Excitation Contribution : 1.5925 %
||T1||/||T2|| : 7.8609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.699532 |
| 3 7 | 1 1 | 24 | | 0.699532 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.026364 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.039134 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026364 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.039134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198401
Printed all double excitations greater than 0.025239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1990 %
Double Excitation Contribution : 3.8010 %
||T1||/||T2|| : 5.0308
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 | 17 | | 0.255034 |
| 5 1 | 1 2 | 7 | | 0.943894 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.040927 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.062079 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.063839 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.063839 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.044829 |
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.042005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196162
Printed all double excitations greater than 0.038992
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= 0.805001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.737976 20.081359
2 0.804856 21.901234
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= 0.804856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.737976 20.081358
2 0.804856 21.901234
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -194.806352118002394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5122 %
Double Excitation Contribution : 1.4878 %
||T1||/||T2|| : 8.1372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.701514 |
| 3 7 | 1 1 | 24 | | 0.701514 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.026645 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.039954 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026645 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.039954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4196 %
Double Excitation Contribution : 1.5804 %
||T1||/||T2|| : 7.8915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.699569 |
| 3 7 | 1 1 | 24 | | 0.699569 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.026291 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.038937 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026291 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.038937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025143
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.737976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.737962 20.080979
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -194.873245250985605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5130 %
Double Excitation Contribution : 1.4870 %
||T1||/||T2|| : 8.1395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.701517 |
| 3 7 | 1 1 | 24 | | 0.701517 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.026640 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.039941 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026640 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.039941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024388
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
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= 1.451770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6674714019 18.1628207674
2 0.7093385802 19.3020846419
3 1.4527389920 39.5310388669
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.943736266712847
@@ 5 2 -194.901869088414003
@@ 5 3 -194.158468676697396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6326 %
Double Excitation Contribution (+/-): 0.0982 % / 0.2692 %
||T1||/||T2|| : 16.4678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.702841 |
| 3 7 | 1 1 | 24 | | 0.702841 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015337 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199632
Printed all double excitations greater than 0.012123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5888 %
Double Excitation Contribution (+/-): 0.0921 % / 0.3191 %
||T1||/||T2|| : 15.5621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.704952 |
| 3 7 | 1 1 | 24 | | -0.704952 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.013545 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015586 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.013545 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199588
Printed all double excitations greater than 0.012825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8746 %
Double Excitation Contribution (+/-): 0.2275 % / 19.8979 %
||T1||/||T2|| : 1.9922
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 | 17 | | 0.385344 |
| 5 1 | 1 2 | 7 | | 0.795477 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | -0.308897 |
| 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | -0.308897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.178745
Printed all double excitations greater than 0.089723
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= 1.452739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.667472 18.162839
2 0.709339 19.302100
3 1.452733 39.530889
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -194.158474186389213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6326 %
Double Excitation Contribution (+/-): 0.0982 % / 0.2692 %
||T1||/||T2|| : 16.4678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.702841 |
| 3 7 | 1 1 | 24 | | 0.702841 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015337 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199632
Printed all double excitations greater than 0.012123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5888 %
Double Excitation Contribution (+/-): 0.0921 % / 0.3191 %
||T1||/||T2|| : 15.5621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.704952 |
| 3 7 | 1 1 | 24 | | -0.704952 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.013545 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015586 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.013545 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199588
Printed all double excitations greater than 0.012825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8746 %
Double Excitation Contribution (+/-): 0.2275 % / 19.8979 %
||T1||/||T2|| : 1.9922
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 | 17 | | 0.385344 |
| 5 1 | 1 2 | 7 | | 0.795477 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | -0.308897 |
| 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | -0.308897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.178745
Printed all double excitations greater than 0.089723
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= 0.709339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.667149 18.154060
2 0.709098 19.295547
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= 0.709098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.667149 18.154057
2 0.709098 19.295544
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 -194.902109438967216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6354 %
Double Excitation Contribution (+/-): 0.0974 % / 0.2672 %
||T1||/||T2|| : 16.5307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.702851 |
| 3 7 | 1 1 | 24 | | 0.702851 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015255 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199635
Printed all double excitations greater than 0.012077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5918 %
Double Excitation Contribution (+/-): 0.0915 % / 0.3167 %
||T1||/||T2|| : 15.6193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.704963 |
| 3 7 | 1 1 | 24 | | -0.704963 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.013461 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015501 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.013461 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199591
Printed all double excitations greater than 0.012779
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.667149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.667129 18.153513
Converged root to diff. 0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -194.944078320400905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6354 %
Double Excitation Contribution (+/-): 0.0974 % / 0.2672 %
||T1||/||T2|| : 16.5307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.702851 |
| 3 7 | 1 1 | 24 | | 0.702851 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015255 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199635
Printed all double excitations greater than 0.012077
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.509869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7827429500 21.2995191489
2 1.1426229185 31.0923512414
3 1.3609469567 37.0332505284
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.828464718697518
@@ 6 2 -194.468584750192036
@@ 6 3 -194.250260711945032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5398 %
Double Excitation Contribution : 2.4602 %
||T1||/||T2|| : 6.2966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.984386 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.046672 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035938 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.035158 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.035832 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.070923 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.051232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197524
Printed all double excitations greater than 0.031370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0978 %
Double Excitation Contribution : 1.9022 %
||T1||/||T2|| : 7.1814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.986103 |
+-----------------------------------------------------------------------------+
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.027844 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.039500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198089
Printed all double excitations greater than 0.027584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.0333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3116 %
Double Excitation Contribution : 99.6884 %
||T1||/||T2|| : 0.0559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.029191 |
| 2 5 | 1 1 | 12 | | 0.035412 |
| 5 2 | 1 1 | 5 | | -0.031153 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.692686 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.680085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.011164
Printed all double excitations greater than 0.199688
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= 1.360947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782601 21.295654
2 1.142611 31.092018
3 1.366161 37.175124
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= 1.366161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782606 21.295803
2 1.142612 31.092049
3 1.365991 37.170518
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= 1.365991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782606 21.295798
2 1.142612 31.092048
3 1.365997 37.170668
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -194.245210723091390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5526 %
Double Excitation Contribution : 2.4474 %
||T1||/||T2|| : 6.3135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.984450 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.046262 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035850 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.034801 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.035738 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.070803 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.051110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197537
Printed all double excitations greater than 0.031288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1053 %
Double Excitation Contribution : 1.8947 %
||T1||/||T2|| : 7.1958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.986138 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.039452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198096
Printed all double excitations greater than 0.027529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.1707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3205 %
Double Excitation Contribution : 99.6795 %
||T1||/||T2|| : 0.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.029178 |
| 2 5 | 1 1 | 12 | | 0.036168 |
| 5 2 | 1 1 | 5 | | -0.031712 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.694526 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.677751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.011322
Printed all double excitations greater than 0.199679
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= 1.142612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782414 21.290559
2 1.142594 31.091569
Converged root to diff. 0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -194.468613505585381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5701 %
Double Excitation Contribution : 2.4299 %
||T1||/||T2|| : 6.3367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.984537 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.045712 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035733 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.034334 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.035613 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.070626 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.050942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1153 %
Double Excitation Contribution : 1.8847 %
||T1||/||T2|| : 7.2151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.986183 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.039390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198106
Printed all double excitations greater than 0.027457
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.782414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782148 21.283317
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.782148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782147 21.283311
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 -194.829060347447410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5943 %
Double Excitation Contribution : 2.4057 %
||T1||/||T2|| : 6.3694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.984659 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.044956 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035561 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.033690 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.035431 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.070378 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.050703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197580
Printed all double excitations greater than 0.031020
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.483255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7718261635 21.0024582779
2 1.0927295780 29.7346843847
3 1.3357790807 36.3483977838
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.839381505167353
@@ 6 2 -194.518478090648983
@@ 6 3 -194.275428587980741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3625 %
Double Excitation Contribution (+/-): 0.1361 % / 0.5014 %
||T1||/||T2|| : 12.4848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.994675 |
+-----------------------------------------------------------------------------+
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.019305 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.020003 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029245 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.018775 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.026393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4044 %
Double Excitation Contribution (+/-): 0.1652 % / 0.4304 %
||T1||/||T2|| : 12.9194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.987775 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.019824 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.016735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.3484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4091 %
Double Excitation Contribution (+/-): 12.5042 % / 87.0867 %
||T1||/||T2|| : 0.0641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.019111 |
| 2 5 | 1 1 | 12 | | 0.050572 |
| 5 2 | 1 1 | 5 | | 0.032400 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.499756 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.349844 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.751631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.012793
Printed all double excitations greater than 0.199590
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= 1.335779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771670 20.998196
2 1.092715 29.734281
3 1.340795 36.484900
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= 1.340795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771677 20.998396
2 1.092717 29.734338
3 1.340632 36.480444
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= 1.340632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771677 20.998389
2 1.092717 29.734336
3 1.340637 36.480590
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -194.270570615702894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3658 %
Double Excitation Contribution (+/-): 0.1353 % / 0.4989 %
||T1||/||T2|| : 12.5170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.994691 |
+-----------------------------------------------------------------------------+
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.019115 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.019945 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029185 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.018724 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.026337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4077 %
Double Excitation Contribution (+/-): 0.1640 % / 0.4284 %
||T1||/||T2|| : 12.9547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.987783 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.019794 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.016440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4226 %
Double Excitation Contribution (+/-): 12.5757 % / 87.0018 %
||T1||/||T2|| : 0.0651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.018469 |
| 2 5 | 1 1 | 12 | | 0.051757 |
| 5 2 | 1 1 | 5 | | 0.032911 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.502328 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.350791 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.750036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.013001
Printed all double excitations greater than 0.199577
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= 1.092717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771438 20.991906
2 1.092692 29.733657
Converged root to diff. 0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -194.518515853867854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3706 %
Double Excitation Contribution (+/-): 0.1343 % / 0.4951 %
||T1||/||T2|| : 12.5651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.994714 |
+-----------------------------------------------------------------------------+
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.018863 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.019854 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029091 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.018639 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.026246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4123 %
Double Excitation Contribution (+/-): 0.1623 % / 0.4254 %
||T1||/||T2|| : 13.0063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.987802 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.019746 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.016027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.015332
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.771438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771175 20.984742
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.771175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771175 20.984734
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 -194.840032858384546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3761 %
Double Excitation Contribution (+/-): 0.1331 % / 0.4908 %
||T1||/||T2|| : 12.6206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.994742 |
+-----------------------------------------------------------------------------+
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.018534 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.019757 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028985 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.018549 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.026150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015798
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.509869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7827429500 21.2995191489
2 1.1426229185 31.0923512414
3 1.3609469567 37.0332505284
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.828464718697489
@@ 7 2 -194.468584750192036
@@ 7 3 -194.250260711945060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5398 %
Double Excitation Contribution : 2.4602 %
||T1||/||T2|| : 6.2966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.984386 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035938 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.046672 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.035158 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.035832 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.051232 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.070923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197524
Printed all double excitations greater than 0.031370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0978 %
Double Excitation Contribution : 1.9022 %
||T1||/||T2|| : 7.1814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.986103 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.027844 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.039500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198089
Printed all double excitations greater than 0.027584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.0333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3116 %
Double Excitation Contribution : 99.6884 %
||T1||/||T2|| : 0.0559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.029191 |
| 3 5 | 1 1 | 12 | | 0.035412 |
| 5 3 | 1 1 | 6 | | -0.031153 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.692686 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.680085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.011164
Printed all double excitations greater than 0.199688
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= 1.360947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782601 21.295654
2 1.142611 31.092018
3 1.366161 37.175124
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= 1.366161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782606 21.295803
2 1.142612 31.092049
3 1.365991 37.170518
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= 1.365991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782606 21.295798
2 1.142612 31.092048
3 1.365997 37.170668
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -194.245210723091390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5526 %
Double Excitation Contribution : 2.4474 %
||T1||/||T2|| : 6.3135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.984450 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035850 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.046262 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.034801 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.035738 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.051110 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.070803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197537
Printed all double excitations greater than 0.031288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1053 %
Double Excitation Contribution : 1.8947 %
||T1||/||T2|| : 7.1958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.986138 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.039452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198096
Printed all double excitations greater than 0.027529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.1707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3205 %
Double Excitation Contribution : 99.6795 %
||T1||/||T2|| : 0.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.029178 |
| 3 5 | 1 1 | 12 | | 0.036168 |
| 5 3 | 1 1 | 6 | | -0.031712 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.694526 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.677751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.011322
Printed all double excitations greater than 0.199679
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= 1.142612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782414 21.290559
2 1.142594 31.091569
Converged root to diff. 0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -194.468613505585381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5701 %
Double Excitation Contribution : 2.4299 %
||T1||/||T2|| : 6.3367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.984537 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035733 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.045712 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.034334 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.035613 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.050942 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.070626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1153 %
Double Excitation Contribution : 1.8847 %
||T1||/||T2|| : 7.2151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.986183 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.039390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198106
Printed all double excitations greater than 0.027457
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.782414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782148 21.283317
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.782148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782147 21.283311
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 -194.829060347447410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5943 %
Double Excitation Contribution : 2.4057 %
||T1||/||T2|| : 6.3694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.984659 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035561 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.044956 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.033690 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.035431 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.050703 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.070378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197580
Printed all double excitations greater than 0.031020
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.483255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7718261635 21.0024582779
2 1.0927295780 29.7346843847
3 1.3357790807 36.3483977838
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.839381505167353
@@ 7 2 -194.518478090648983
@@ 7 3 -194.275428587980741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3625 %
Double Excitation Contribution (+/-): 0.1361 % / 0.5014 %
||T1||/||T2|| : 12.4848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.994675 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.019305 |
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.018775 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.020003 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.026393 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4044 %
Double Excitation Contribution (+/-): 0.1652 % / 0.4304 %
||T1||/||T2|| : 12.9194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.987775 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.016735 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.019824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.3484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4091 %
Double Excitation Contribution (+/-): 12.5042 % / 87.0867 %
||T1||/||T2|| : 0.0641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.019111 |
| 3 5 | 1 1 | 12 | | 0.050572 |
| 5 3 | 1 1 | 6 | | 0.032400 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.499756 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.349844 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.751631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.012793
Printed all double excitations greater than 0.199590
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= 1.335779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771670 20.998196
2 1.092715 29.734281
3 1.340795 36.484900
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= 1.340795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771677 20.998396
2 1.092717 29.734338
3 1.340632 36.480444
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= 1.340632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771677 20.998389
2 1.092717 29.734336
3 1.340637 36.480590
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -194.270570615702894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3658 %
Double Excitation Contribution (+/-): 0.1353 % / 0.4989 %
||T1||/||T2|| : 12.5170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.994691 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.019115 |
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.018724 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.019945 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.026337 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4077 %
Double Excitation Contribution (+/-): 0.1640 % / 0.4284 %
||T1||/||T2|| : 12.9547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.987783 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.016440 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.019794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4226 %
Double Excitation Contribution (+/-): 12.5757 % / 87.0018 %
||T1||/||T2|| : 0.0651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.018469 |
| 3 5 | 1 1 | 12 | | 0.051757 |
| 5 3 | 1 1 | 6 | | 0.032911 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.502328 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.350791 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.750036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.013001
Printed all double excitations greater than 0.199577
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= 1.092717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771438 20.991906
2 1.092692 29.733657
Converged root to diff. 0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -194.518515853867854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3706 %
Double Excitation Contribution (+/-): 0.1343 % / 0.4951 %
||T1||/||T2|| : 12.5651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.994714 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.018863 |
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.018639 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.019854 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.026246 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4123 %
Double Excitation Contribution (+/-): 0.1623 % / 0.4254 %
||T1||/||T2|| : 13.0063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.987802 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.016027 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.019746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.015332
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.771438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771175 20.984742
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.771175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771175 20.984734
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 -194.840032858384546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3761 %
Double Excitation Contribution (+/-): 0.1331 % / 0.4908 %
||T1||/||T2|| : 12.6206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.994742 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.018534 |
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.018549 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.019757 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.026150 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015798
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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= 1.607165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7382029753 20.0875247847
2 0.7408109796 20.1584921929
3 1.4086217774 38.3305483912
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.873004693396439
@@ 8 2 -194.870396689051972
@@ 8 3 -194.202585891260242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4992 %
Double Excitation Contribution : 1.5008 %
||T1||/||T2|| : 8.1014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.701467 |
| 3 6 | 1 1 | 8 | | 0.701467 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035433 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027677 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.027677 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.035433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5478 %
Double Excitation Contribution : 1.4522 %
||T1||/||T2|| : 8.2378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.701566 |
| 3 6 | 1 1 | 8 | | 0.701566 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035380 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.025776 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.025776 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.035380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0060 %
Double Excitation Contribution : 99.9940 %
||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 7 | 1 1 | 10 | | -0.005454 |
| 3 6 | 1 1 | 8 | | 0.005454 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.704239 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.704239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
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= 1.408622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.738136 20.085699
2 0.740747 20.156739
3 1.418493 38.599147
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= 1.418493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.738140 20.085798
2 0.740750 20.156839
3 1.418029 38.586537
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= 1.418029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.738139 20.085793
2 0.740750 20.156834
3 1.418051 38.587130
Converged root to diff. -0.000022 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -194.193156702957850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5029 %
Double Excitation Contribution : 1.4971 %
||T1||/||T2|| : 8.1114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.701480 |
| 3 6 | 1 1 | 8 | | 0.701480 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035368 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027616 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.027616 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.035368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5507 %
Double Excitation Contribution : 1.4493 %
||T1||/||T2|| : 8.2460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.701577 |
| 3 6 | 1 1 | 8 | | 0.701577 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035333 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.025729 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.025729 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.035333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0060 %
Double Excitation Contribution : 99.9940 %
||T1||/||T2|| : 0.0077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.005433 |
| 3 6 | 1 1 | 8 | | 0.005433 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.704169 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.704169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
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= 0.740750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.737961 20.080946
2 0.740570 20.151931
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= 0.740570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.737961 20.080945
2 0.740570 20.151930
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -194.870637858288433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5131 %
Double Excitation Contribution : 1.4869 %
||T1||/||T2|| : 8.1396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.701517 |
| 3 6 | 1 1 | 8 | | 0.701517 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035196 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027453 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.027453 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.035196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5599 %
Double Excitation Contribution : 1.4401 %
||T1||/||T2|| : 8.2728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.701610 |
| 3 6 | 1 1 | 8 | | 0.701610 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035145 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.025569 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.025569 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.035145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.024001
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.737961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.737960 20.080926
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -194.873247183022016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5131 %
Double Excitation Contribution : 1.4869 %
||T1||/||T2|| : 8.1396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.701517 |
| 3 6 | 1 1 | 8 | | 0.701517 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035196 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027453 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.027453 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.035196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024388
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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= 1.575743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7093900422 19.3034849926
2 0.7433138095 20.2265976586
3 1.3858908035 37.7120071275
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.901817626468528
@@ 8 2 -194.867893859165434
@@ 8 3 -194.225316865137842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5882 %
Double Excitation Contribution (+/-): 0.0923 % / 0.3195 %
||T1||/||T2|| : 15.5509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.704950 |
| 3 6 | 1 1 | 8 | | 0.704950 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015941 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013225 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.013225 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199588
Printed all double excitations greater than 0.012834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5519 %
Double Excitation Contribution (+/-): 0.1006 % / 0.3475 %
||T1||/||T2|| : 14.9044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.705135 |
| 3 6 | 1 1 | 8 | | 0.705135 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016025 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014116 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.014116 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.016025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199551
Printed all double excitations greater than 0.013389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0014 %
Double Excitation Contribution (+/-): 98.9786 % / 1.0199 %
||T1||/||T2|| : 0.0038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.002628 |
| 3 6 | 1 1 | 8 | | 0.002628 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.991594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.000760
Printed all double excitations greater than 0.199999
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.385891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.709314 19.301409
2 0.743243 20.224674
3 1.394774 37.953740
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.394774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.709319 19.301543
2 0.743248 20.224807
3 1.394380 37.943016
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.394380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.709318 19.301537
2 0.743248 20.224801
3 1.394398 37.943493
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -194.216809925814601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5890 %
Double Excitation Contribution (+/-): 0.0921 % / 0.3189 %
||T1||/||T2|| : 15.5669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.704953 |
| 3 6 | 1 1 | 8 | | 0.704953 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015922 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013206 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.013206 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199589
Printed all double excitations greater than 0.012821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5529 %
Double Excitation Contribution (+/-): 0.1004 % / 0.3467 %
||T1||/||T2|| : 14.9216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.705139 |
| 3 6 | 1 1 | 8 | | 0.705139 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016002 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014092 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.014092 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.016002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199552
Printed all double excitations greater than 0.013373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0014 %
Double Excitation Contribution (+/-): 98.9549 % / 1.0437 %
||T1||/||T2|| : 0.0038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.002619 |
| 3 6 | 1 1 | 8 | | 0.002619 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.991390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.000758
Printed all double excitations greater than 0.199999
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= 0.743248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.709107 19.295784
2 0.743050 20.219422
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= 0.743050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.709107 19.295781
2 0.743050 20.219420
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -194.868157640786137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5917 %
Double Excitation Contribution (+/-): 0.0915 % / 0.3168 %
||T1||/||T2|| : 15.6170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.704963 |
| 3 6 | 1 1 | 8 | | 0.704963 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015841 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013128 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.013128 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199591
Printed all double excitations greater than 0.012780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5561 %
Double Excitation Contribution (+/-): 0.0997 % / 0.3441 %
||T1||/||T2|| : 14.9765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.705150 |
| 3 6 | 1 1 | 8 | | 0.705150 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015913 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014001 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.014001 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.015913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199556
Printed all double excitations greater than 0.013325
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.709107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.709093 19.295407
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -194.902114501581906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5917 %
Double Excitation Contribution (+/-): 0.0915 % / 0.3168 %
||T1||/||T2|| : 15.6170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.704963 |
| 3 6 | 1 1 | 8 | | 0.704963 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015841 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013128 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.013128 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199591
Printed all double excitations greater than 0.012780
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -195.2803640429
Total MP2 energy: -195.6011673259
Total CC2 energy: -195.6021541857
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.2459474 | 33.90395 | 273453.848 | 99.19 |
| ^1Ag | 2 | 1.4186563 | 38.60360 | 311359.067 | 98.55 |
| ^1Ag | 3 | 1.6175032 | 44.01450 | 355000.917 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.1328876 | 30.82744 | 248640.092 | 99.77 |
| ^3Ag | 2 | 1.1928153 | 32.45816 | 261792.693 | 99.71 |
| ^3Ag | 3 | 1.4932386 | 40.63309 | 327727.984 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6253014 | 17.01532 | 137237.791 | 98.02 |
| ^1B3u | 2 | 1.6620237 | 45.22597 | 364772.042 | 98.22 |
| ^1B3u | 3 | 2.0382217 | 55.46283 | 447337.960 | 96.31 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5934023 | 16.14730 | 130236.753 | 99.35 |
| ^3B3u | 2 | 1.6234628 | 44.17667 | 356308.893 | 99.47 |
| ^3B3u | 3 | 2.0138547 | 54.79978 | 441990.024 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6253016 | 17.01532 | 137237.845 | 98.02 |
| ^1B2u | 2 | 1.6620236 | 45.22596 | 364772.015 | 98.22 |
| ^1B2u | 3 | 2.0382221 | 55.46284 | 447338.042 | 96.31 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5934024 | 16.14730 | 130236.764 | 99.35 |
| ^3B2u | 2 | 1.6234631 | 44.17668 | 356308.962 | 99.47 |
| ^3B2u | 3 | 2.0138568 | 54.79983 | 441990.482 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2321883 | 33.52955 | 270434.064 | 99.11 |
| ^1B1g | 2 | 1.2459474 | 33.90395 | 273453.833 | 99.06 |
| ^1B1g | 3 | 1.9739286 | 53.71333 | 433227.255 | 96.82 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1928152 | 32.45815 | 261792.665 | 99.71 |
| ^3B1g | 2 | 1.2328903 | 33.54865 | 270588.133 | 99.67 |
| ^3B1g | 3 | 1.9498807 | 53.05895 | 427949.343 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7397221 | 20.12886 | 162350.226 | 98.93 |
| ^1B1u | 2 | 0.8085159 | 22.00084 | 177448.733 | 98.84 |
| ^1B1u | 3 | 1.5197110 | 41.35344 | 333538.018 | 97.32 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6686665 | 18.19534 | 146755.340 | 99.69 |
| ^3B1u | 2 | 0.7102431 | 19.32670 | 155880.351 | 99.66 |
| ^3B1u | 3 | 1.4527302 | 39.53080 | 318837.425 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7833277 | 21.31543 | 171920.562 | 98.42 |
| ^1B2g | 2 | 1.1441025 | 31.13261 | 251101.466 | 98.69 |
| ^1B2g | 3 | 1.6932355 | 46.07528 | 371622.225 | 97.76 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.7709057 | 20.97741 | 169194.252 | 99.52 |
| ^3B2g | 2 | 1.0943232 | 29.77805 | 240176.175 | 99.58 |
| ^3B2g | 3 | 1.6730325 | 45.52553 | 367188.184 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7833277 | 21.31543 | 171920.562 | 98.42 |
| ^1B3g | 2 | 1.1441025 | 31.13261 | 251101.466 | 98.69 |
| ^1B3g | 3 | 1.6932355 | 46.07528 | 371622.225 | 97.76 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.7709057 | 20.97741 | 169194.252 | 99.52 |
| ^3B3g | 2 | 1.0943232 | 29.77805 | 240176.175 | 99.58 |
| ^3B3g | 3 | 1.6730325 | 45.52553 | 367188.184 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7397226 | 20.12888 | 162350.340 | 98.93 |
| ^1Au | 2 | 0.7425525 | 20.20588 | 162971.445 | 98.94 |
| ^1Au | 3 | 2.3215611 | 63.17289 | 509523.752 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7102431 | 19.32670 | 155880.351 | 99.66 |
| ^3Au | 2 | 0.7445721 | 20.26084 | 163414.696 | 99.64 |
| ^3Au | 3 | 2.3215262 | 63.17194 | 509516.095 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -194.3562067667
2 ^1Ag -194.1834978802
3 ^1Ag -193.9846509780
1 ^3Ag -194.4692665591
2 ^3Ag -194.4093389003
3 ^3Ag -194.1089156051
1 ^1B3u -194.9768527947
2 ^1B3u -193.9401304570
3 ^1B3u -193.5639324482
1 ^3B3u -195.0087518698
2 ^3B3u -193.9786913999
3 ^3B3u -193.5882994389
1 ^1B2u -194.9768525502
2 ^1B2u -193.9401305812
3 ^1B2u -193.5639320766
1 ^3B2u -195.0087518233
2 ^3B2u -193.9786910856
3 ^3B2u -193.5882973513
1 ^1B1g -194.3699659139
2 ^1B1g -194.3562068332
3 ^1B1g -193.6282255533
1 ^3B1g -194.4093390268
2 ^3B1g -194.3692639252
3 ^3B1g -193.6522734907
1 ^1B1u -194.8624321203
2 ^1B1u -194.7936382623
3 ^1B1u -194.0824431427
1 ^3B1u -194.9334876490
2 ^3B1u -194.8919110397
3 ^3B1u -194.1494239733
1 ^1B2g -194.8188264617
2 ^1B2g -194.4580517136
3 ^1B2g -193.9089187239
1 ^3B2g -194.8312484445
2 ^3B2g -194.5078310046
3 ^3B2g -193.9291217019
1 ^1B3g -194.8188264617
2 ^1B3g -194.4580517136
3 ^1B3g -193.9089187239
1 ^3B3g -194.8312484445
2 ^3B3g -194.5078310046
3 ^3B3g -193.9291217019
1 ^1Au -194.8624315997
2 ^1Au -194.8596016393
3 ^1Au -193.2805931286
1 ^3Au -194.8919110397
2 ^3Au -194.8575820407
3 ^3Au -193.2806280184
Total SCF energy: -195.2803640429
Total RSTAR energy: -195.6021541857
Total CCSD energy: -195.6079524717
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.2428925 | 33.82082 | 272783.367 | 98.89 |
| ^1Ag | 2 | 1.4142182 | 38.48283 | 310385.014 | 97.54 |
| ^1Ag | 3 | 1.5396323 | 41.89553 | 337910.238 | 1.06 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.1297146 | 30.74110 | 247943.692 | 99.74 |
| ^3Ag | 2 | 1.1901258 | 32.38497 | 261202.425 | 99.65 |
| ^3Ag | 3 | 1.4876045 | 40.47978 | 326491.444 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6269447 | 17.06003 | 137598.459 | 97.73 |
| ^1B3u | 2 | 1.6537945 | 45.00204 | 362965.945 | 77.36 |
| ^1B3u | 3 | 1.6599049 | 45.16831 | 364307.019 | 25.68 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5950394 | 16.19185 | 130596.054 | 99.34 |
| ^3B3u | 2 | 1.6164691 | 43.98636 | 354773.954 | 98.21 |
| ^3B3u | 3 | 1.6298294 | 44.34991 | 357706.207 | 11.82 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6269447 | 17.06003 | 137598.459 | 97.73 |
| ^1B2u | 2 | 1.6537945 | 45.00204 | 362965.945 | 77.36 |
| ^1B2u | 3 | 1.6599049 | 45.16831 | 364307.019 | 25.68 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5950394 | 16.19185 | 130596.054 | 99.34 |
| ^3B2u | 2 | 1.6164691 | 43.98636 | 354773.954 | 98.21 |
| ^3B2u | 3 | 1.6298294 | 44.34991 | 357706.207 | 11.82 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2294756 | 33.45573 | 269838.711 | 98.80 |
| ^1B1g | 2 | 1.2428922 | 33.82082 | 272783.301 | 98.64 |
| ^1B1g | 3 | 1.5543999 | 42.29737 | 341151.332 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1901273 | 32.38501 | 261202.755 | 99.65 |
| ^3B1g | 2 | 1.2291509 | 33.44690 | 269767.436 | 99.58 |
| ^3B1g | 3 | 1.5652490 | 42.59259 | 343532.435 | 0.20 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7371449 | 20.05873 | 161784.609 | 98.58 |
| ^1B1u | 2 | 0.8048461 | 21.90098 | 176643.308 | 98.50 |
| ^1B1u | 3 | 1.5210937 | 41.39107 | 333841.484 | 96.81 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6657158 | 18.11505 | 146107.736 | 99.65 |
| ^3B1u | 2 | 0.7080403 | 19.26676 | 155396.875 | 99.61 |
| ^3B1u | 3 | 1.4517696 | 39.50466 | 318626.590 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7796233 | 21.21463 | 171107.545 | 97.86 |
| ^1B2g | 2 | 1.1418217 | 31.07055 | 250600.889 | 98.29 |
| ^1B2g | 3 | 1.5098686 | 41.08561 | 331377.842 | 0.99 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.7682365 | 20.90478 | 168608.425 | 99.44 |
| ^3B2g | 2 | 1.0918522 | 29.71081 | 239633.864 | 99.48 |
| ^3B2g | 3 | 1.4832548 | 40.36142 | 325536.794 | 1.66 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7796233 | 21.21463 | 171107.545 | 97.86 |
| ^1B3g | 2 | 1.1418217 | 31.07055 | 250600.889 | 98.29 |
| ^1B3g | 3 | 1.5098686 | 41.08561 | 331377.842 | 0.99 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.7682365 | 20.90478 | 168608.425 | 99.44 |
| ^3B3g | 2 | 1.0918522 | 29.71081 | 239633.864 | 99.48 |
| ^3B3g | 3 | 1.4832548 | 40.36142 | 325536.794 | 1.66 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7371450 | 20.05874 | 161784.624 | 98.58 |
| ^1Au | 2 | 0.7397110 | 20.12856 | 162347.795 | 98.62 |
| ^1Au | 3 | 1.6071650 | 43.73319 | 352731.953 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7080403 | 19.26676 | 155396.875 | 99.61 |
| ^3Au | 2 | 0.7420299 | 20.19166 | 162856.742 | 99.58 |
| ^3Au | 3 | 1.5757426 | 42.87814 | 345835.524 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -194.3650599881
2 ^1Ag -194.1937342786
3 ^1Ag -194.0683201278
1 ^3Ag -194.4782378762
2 ^3Ag -194.4178266449
3 ^3Ag -194.1203479816
1 ^1B3u -194.9810077572
2 ^1B3u -193.9541579259
3 ^1B3u -193.9480475409
1 ^3B3u -195.0129130632
2 ^3B3u -193.9914833839
3 ^3B3u -193.9781230576
1 ^1B2u -194.9810077573
2 ^1B2u -193.9541579259
3 ^1B2u -193.9480475409
1 ^3B2u -195.0129130633
2 ^3B2u -193.9914833841
3 ^3B2u -193.9781230574
1 ^1B1g -194.3784768303
2 ^1B1g -194.3650602915
3 ^1B1g -194.0535526152
1 ^3B1g -194.4178251418
2 ^3B1g -194.3788015813
3 ^3B1g -194.0427035145
1 ^1B1u -194.8708075484
2 ^1B1u -194.8031063339
3 ^1B1u -194.0868587346
1 ^3B1u -194.9422366368
2 ^3B1u -194.8999122071
3 ^3B1u -194.1561828954
1 ^1B2g -194.8283291254
2 ^1B2g -194.4661307969
3 ^1B2g -194.0980839159
1 ^3B2g -194.8397159542
2 ^3B2g -194.5161002408
3 ^3B2g -194.1246976870
1 ^1B3g -194.8283291254
2 ^1B3g -194.4661307969
3 ^1B3g -194.0980839159
1 ^3B3g -194.8397159542
2 ^3B3g -194.5161002408
3 ^3B3g -194.1246976870
1 ^1Au -194.8708074806
2 ^1Au -194.8682414833
3 ^1Au -194.0007874250
1 ^3Au -194.8999122071
2 ^3Au -194.8659225480
3 ^3Au -194.0322098673
Total SCF energy: -195.2803640429
Total RSTAR energy: -195.6079524717
Total CC3 energy: -195.6112076687
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.2419996 | 33.79653 | 272587.409 | 98.81 |
| ^1Ag | 2 | 1.3628318 | 37.08454 | 299106.994 | 0.00 |
| ^1Ag | 3 | 1.3880459 | 37.77065 | 304640.851 | 43.99 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.1300386 | 30.74991 | 248014.793 | 99.73 |
| ^3Ag | 2 | 1.1896400 | 32.37175 | 261095.791 | 99.63 |
| ^3Ag | 3 | 1.4554904 | 39.60591 | 319443.211 | 0.16 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6318599 | 17.19378 | 138677.226 | 97.46 |
| ^1B3u | 2 | 1.5297149 | 41.62566 | 335733.614 | 0.06 |
| ^1B3u | 3 | 1.5843456 | 43.11224 | 347723.670 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6002874 | 16.33465 | 131747.855 | 99.26 |
| ^3B3u | 2 | 1.5042751 | 40.93341 | 330150.223 | 0.26 |
| ^3B3u | 3 | 1.5204381 | 41.37323 | 333697.598 | 0.19 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6318599 | 17.19378 | 138677.226 | 97.46 |
| ^1B2u | 2 | 1.5297149 | 41.62566 | 335733.614 | 0.06 |
| ^1B2u | 3 | 1.5843456 | 43.11224 | 347723.669 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6002874 | 16.33465 | 131747.855 | 99.26 |
| ^3B2u | 2 | 1.5042751 | 40.93341 | 330150.223 | 0.26 |
| ^3B2u | 3 | 1.5204381 | 41.37323 | 333697.598 | 0.19 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2288094 | 33.43760 | 269692.478 | 98.73 |
| ^1B1g | 2 | 1.2419991 | 33.79651 | 272587.292 | 98.50 |
| ^1B1g | 3 | 1.3628320 | 37.08454 | 299107.041 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1896411 | 32.37178 | 261096.037 | 99.63 |
| ^3B1g | 2 | 1.2285238 | 33.42983 | 269629.803 | 99.53 |
| ^3B1g | 3 | 1.3134666 | 35.74124 | 288272.592 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7379624 | 20.08098 | 161964.028 | 98.51 |
| ^1B1u | 2 | 0.8048556 | 21.90123 | 176645.374 | 98.42 |
| ^1B1u | 3 | 1.5276551 | 41.56961 | 335281.546 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6671293 | 18.15351 | 146417.966 | 99.64 |
| ^3B1u | 2 | 0.7090982 | 19.29554 | 155629.071 | 99.59 |
| ^3B1u | 3 | 1.4527335 | 39.53089 | 318838.143 | 79.87 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7821473 | 21.28331 | 171661.493 | 97.59 |
| ^1B2g | 2 | 1.1425942 | 31.09157 | 250770.430 | 98.12 |
| ^1B2g | 3 | 1.3659969 | 37.17067 | 299801.673 | 0.32 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.7711748 | 20.98473 | 169253.306 | 99.38 |
| ^3B2g | 2 | 1.0926918 | 29.73366 | 239818.131 | 99.41 |
| ^3B2g | 3 | 1.3406371 | 36.48059 | 294235.820 | 0.42 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7821473 | 21.28331 | 171661.493 | 97.59 |
| ^1B3g | 2 | 1.1425942 | 31.09157 | 250770.430 | 98.12 |
| ^1B3g | 3 | 1.3659969 | 37.17067 | 299801.673 | 0.32 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.7711748 | 20.98473 | 169253.306 | 99.38 |
| ^3B3g | 2 | 1.0926918 | 29.73366 | 239818.131 | 99.41 |
| ^3B3g | 3 | 1.3406371 | 36.48059 | 294235.820 | 0.42 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7379605 | 20.08093 | 161963.604 | 98.51 |
| ^1Au | 2 | 0.7405698 | 20.15193 | 162536.285 | 98.56 |
| ^1Au | 3 | 1.4180510 | 38.58713 | 311226.210 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7090932 | 19.29541 | 155627.960 | 99.59 |
| ^3Au | 2 | 0.7430500 | 20.21942 | 163080.629 | 99.56 |
| ^3Au | 3 | 1.3943977 | 37.94349 | 306034.928 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -194.3692080382
2 ^1Ag -194.2483759153
3 ^1Ag -194.2231618072
1 ^3Ag -194.4811691123
2 ^3Ag -194.4215677003
3 ^3Ag -194.1557172913
1 ^1B3u -194.9793477300
2 ^1B3u -194.0814927522
3 ^1B3u -194.0268620389
1 ^3B3u -195.0109202682
2 ^3B3u -194.1069325532
3 ^3B3u -194.0907695256
1 ^1B2u -194.9793477300
2 ^1B2u -194.0814927539
3 ^1B2u -194.0268620419
1 ^3B2u -195.0109202682
2 ^3B2u -194.1069325534
3 ^3B2u -194.0907695246
1 ^1B1g -194.3823983135
2 ^1B1g -194.3692085672
3 ^1B1g -194.2483757002
1 ^3B1g -194.4215665807
2 ^3B1g -194.3826838790
3 ^3B1g -194.2977410832
1 ^1B1u -194.8732452510
2 ^1B1u -194.8063521180
3 ^1B1u -194.0835525279
1 ^3B1u -194.9440783204
2 ^3B1u -194.9021094390
3 ^3B1u -194.1584741864
1 ^1B2g -194.8290603474
2 ^1B2g -194.4686135056
3 ^1B2g -194.2452107231
1 ^3B2g -194.8400328584
2 ^3B2g -194.5185158539
3 ^3B2g -194.2705706157
1 ^1B3g -194.8290603474
2 ^1B3g -194.4686135056
3 ^1B3g -194.2452107231
1 ^3B3g -194.8400328584
2 ^3B3g -194.5185158539
3 ^3B3g -194.2705706157
1 ^1Au -194.8732471830
2 ^1Au -194.8706378583
3 ^1Au -194.1931567030
1 ^3Au -194.9021145016
2 ^3Au -194.8681576408
3 ^3Au -194.2168099258
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1621.444 298.192
Date and time (Linux) : Wed Oct 9 10:01:24 2019
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 27 minutes 2 seconds
Total wall time used in DALTON: 4 minutes 58 seconds
Date and time (Linux) : Wed Oct 9 10:01:24 2019
Host name : nazare073.cluster
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