loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
9aa3b73aa9
BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-15.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

18381 lines
862 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 09:59:27 2019
Host name : nazare020.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 1.500
*******************************************************************
*********** 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 0.75000000 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 0.7500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000
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: 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.985107 0.000000 1.000000 0.000000
IC 5.985107 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 84439.43 MHz ( 2.816596 cm-1)
@ Nuclear repulsion energy : 54.000000000000 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
-26.464415 -2.228977 -0.659057
Huckel EHT eigenvalues for symmetry : 2
-0.944098
Huckel EHT eigenvalues for symmetry : 3
-0.944098
Huckel EHT eigenvalues for symmetry : 5
-26.438796 -1.277077 -0.302077
Huckel EHT eigenvalues for symmetry : 6
-0.515902
Huckel EHT eigenvalues for symmetry : 7
-0.515902
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:59:27 2019
Host name : nazare020.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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 -196.672446279 5.33D+00 -1.97D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969308
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -197.473963903 1.18D+00 -8.02D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.959214
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -197.529583954 3.88D-01 -5.56D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.972028
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -197.534869544 4.92D-02 -5.29D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.968299
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -197.535016122 4.94D-03 -1.47D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.968664
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -197.535017395 6.03D-04 -1.27D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.968626
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -197.535017419 6.65D-05 -2.32D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.968629
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -197.535017419 1.81D-06 -1.55D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.968628
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -197.535017419 2.62D-07 0.00D+00 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -197.535017418864 2.62D-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 -26.38039806 -2.60800626 -1.02538000 1.18730887 1.52614270
3.35848786 5.02631964 7.78601106
2 B3u -1.19978199 1.22914003 3.46497583
3 B2u -1.19978199 1.22914003 3.46497583
4 B1g 3.35848786
5 B1u -26.37395913 -1.24494137 0.87480033 1.91296708 2.83182355
4.35757524 6.10058398 8.60956462
6 B2g -0.36032407 1.51674563 5.67416135
7 B3g -0.36032407 1.51674563 5.67416135
8 Au 4.35757524
E(LUMO) : 0.87480033 au (symmetry 5)
- E(HOMO) : -0.36032407 au (symmetry 6)
------------------------------------------
gap : 1.23512440 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.026 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -197.535017418864
@ Nuclear repulsion: 54.000000000000
@ Electronic energy: -251.535017418864
@ Final gradient norm: 0.000000262070
Date and time (Linux) : Wed Oct 9 09:59:27 2019
Host name : nazare020.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7076 -0.0123 -0.0157 0.1524 -0.3712 0.0000 0.2335
2 F :s 0.0064 0.6522 0.2158 0.5296 -1.5862 0.0000 0.5458
3 F :s -0.0022 -0.2156 0.2366 -0.3200 1.9521 -0.0000 -0.6886
4 F :pz -0.0034 -0.3788 0.6636 -0.5326 -0.4206 -0.0000 -0.4083
5 F :pz 0.0026 0.1501 -0.1297 1.2529 0.3740 0.0000 0.6816
6 F :dxx -0.0010 -0.0082 0.0063 0.0072 -0.0828 -0.3285 0.3372
7 F :dyy -0.0010 -0.0082 0.0063 0.0072 -0.0828 0.3285 0.3372
8 F :dzz -0.0006 0.0226 -0.0227 0.0499 -0.1023 0.0000 -0.3419
Orbital 8
1 F :s 0.4876
2 F :s 3.1744
3 F :s -1.1738
4 F :pz -0.1564
5 F :pz 0.0892
6 F :dxx -0.5253
7 F :dyy -0.5253
8 F :dzz -0.6479
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7016 -0.8350 0.3794
2 F :px -0.1230 0.9973 -0.2396
3 F :dxz -0.0457 0.0753 0.6009
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7016 -0.8350 0.3794
2 F :py -0.1230 0.9973 -0.2396
3 F :dyz -0.0457 0.0753 0.6009
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6571
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7088 -0.0017 0.0544 0.1055 0.6873 0.0000 -0.2840
2 F :s 0.0079 0.6432 -0.2265 0.1243 2.7317 0.0000 -1.2133
3 F :s -0.0048 0.1721 -3.8708 -1.3975 -8.2805 -0.0000 -1.3086
4 F :pz -0.0063 0.3081 0.0361 1.1289 -0.1943 0.0000 1.6911
5 F :pz 0.0036 -0.0881 2.4372 -0.3415 2.7426 0.0000 0.1563
6 F :dxx -0.0007 0.0050 0.0119 -0.0191 0.1264 -0.3853 0.2949
7 F :dyy -0.0007 0.0050 0.0119 -0.0191 0.1264 0.3853 0.2949
8 F :dzz 0.0006 -0.0146 -0.0001 0.1770 0.0346 -0.0000 -0.7011
Orbital 8
1 F :s 0.0214
2 F :s 1.6942
3 F :s 2.8639
4 F :pz 0.7198
5 F :pz -1.5329
6 F :dxx -0.6432
7 F :dyy -0.6432
8 F :dzz -0.8125
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7910 0.9296 -0.3837
2 F :px 0.1938 -1.7041 -0.1990
3 F :dxz 0.0085 0.0336 1.0622
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7910 0.9296 -0.3837
2 F :py 0.1938 -1.7041 -0.1990
3 F :dyz 0.0085 0.0336 1.0622
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7706
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 09:59:27 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3804
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3740
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 : -197.8697844072517853
Iter. 1: Coupled cluster CC2 energy : -197.8696919358689854
Iter. 2: Coupled cluster CC2 energy : -197.8706333709662601
Iter. 3: Coupled cluster CC2 energy : -197.8706970869529300
Iter. 4: Coupled cluster CC2 energy : -197.8706951694775569
Iter. 5: Coupled cluster CC2 energy : -197.8706952297035855
Iter. 6: Coupled cluster CC2 energy : -197.8706952236741188
CC2 energy converged to within 0.10D-07 is -197.870695223674
Final 2-norm of the CC vector function: 4.53686048D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.5350174189
Total MP2 energy: -197.8697844073
Total CC2 energy: -197.8706952237
+--------------------------------------------+
! 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 1.3617837401 37.0560205621
2 1.4950040628 40.6811299486
3 1.6395480948 44.6143731380
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.508911483599434
@@ 1 2 -196.375691160861521
@@ 1 3 -196.231147128887102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.0560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8608 %
Double Excitation Contribution : 1.1392 %
||T1||/||T2|| : 9.3157
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 | | 0.699751 |
| 7 7 | 1 1 | 23 | | -0.699751 |
+-----------------------------------------------------------------------------+
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.022338 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.022338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0944 %
Double Excitation Contribution : 1.9056 %
||T1||/||T2|| : 7.1747
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 | | 0.285225 |
| 5 5 | 1 1 | 15 | | 0.429869 |
| 6 6 | 1 1 | 21 | | 0.581522 |
| 7 7 | 1 1 | 23 | | 0.581522 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | 274 | 0.028837 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.028009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198085
Printed all double excitations greater than 0.027609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.6144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2172 %
Double Excitation Contribution : 2.7828 %
||T1||/||T2|| : 5.9106
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 | | -0.252561 |
| 3 3 | 1 1 | 13 | | -0.252561 |
| 5 5 | 1 1 | 15 | | 0.810164 |
| 6 6 | 1 1 | 21 | | -0.281748 |
| 7 7 | 1 1 | 23 | | -0.281748 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.040227 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | 0.040227 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.041108 |
| 1 5 5 1 | 2 1 1 2 | 18 7 | 906 | -0.035031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.197198
Printed all double excitations greater than 0.033363
--------------------------
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 1.2425645693 33.8119019011
2 1.3088595317 35.6158795942
3 1.5269026864 41.5491356518
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.628130654368107
@@ 1 2 -196.561835691966678
@@ 1 3 -196.343792537238130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.8119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7079 %
Double Excitation Contribution (+/-): 0.1230 % / 0.1692 %
||T1||/||T2|| : 18.4751
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 | | 0.667738 |
| 7 7 | 1 1 | 23 | | 0.667738 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.012996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.199708
Printed all double excitations greater than 0.010810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6127 %
Double Excitation Contribution (+/-): 0.1187 % / 0.2686 %
||T1||/||T2|| : 16.0383
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 | | -0.695806 |
| 7 7 | 1 1 | 23 | | 0.695806 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.012446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3242 %
Double Excitation Contribution (+/-): 0.1973 % / 0.4786 %
||T1||/||T2|| : 12.1229
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 | | 0.497230 |
| 5 5 | 1 1 | 15 | | 0.823547 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.018440 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.018440 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.016685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016442
*******************************************************************************
--------------------------
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. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7857951832 21.3825746408
2 1.5786166994 42.9563455287
3 1.7133670661 46.6230895271
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.084900040460013
@@ 2 2 -196.292078524234142
@@ 2 3 -196.157328157620867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9081 %
Double Excitation Contribution : 2.0919 %
||T1||/||T2|| : 6.8413
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 | | 0.987117 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.031469 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.051433 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.047068 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033177 |
| 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.029708 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.047708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197897
Printed all double excitations greater than 0.028927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4107 %
Double Excitation Contribution : 1.5893 %
||T1||/||T2|| : 7.8689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.970427 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.029529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.6231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3903 %
Double Excitation Contribution : 1.6097 %
||T1||/||T2|| : 7.8182
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 | | 0.972745 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.033323 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.028639 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.029890 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.043585 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.030377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025374
*******************************************************************************
--------------------------
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. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7446509868 20.2629841040
2 1.5157679962 41.2461453168
3 1.6774127192 45.6447219809
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.126044236880261
@@ 2 2 -196.354927227510785
@@ 2 3 -196.193282504470886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3224 %
Double Excitation Contribution (+/-): 0.2148 % / 0.4628 %
||T1||/||T2|| : 12.1072
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 | | 0.990733 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.026933 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.022344 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.022778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.2461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4706 %
Double Excitation Contribution (+/-): 0.1672 % / 0.3621 %
||T1||/||T2|| : 13.7079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.980842 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.014581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.6447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5113 %
Double Excitation Contribution (+/-): 0.1401 % / 0.3486 %
||T1||/||T2|| : 14.2703
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 | | 0.969142 |
+-----------------------------------------------------------------------------+
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.014406 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.019073 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.014687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013981
*******************************************************************************
--------------------------
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. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7857951832 21.3825746408
2 1.5786166994 42.9563455287
3 1.7133670661 46.6230895271
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.084900040460013
@@ 3 2 -196.292078524234142
@@ 3 3 -196.157328157620867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9081 %
Double Excitation Contribution : 2.0919 %
||T1||/||T2|| : 6.8413
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 | | 0.987117 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033177 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.047708 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.047068 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.051433 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.031469 |
| 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.029708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197897
Printed all double excitations greater than 0.028927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4107 %
Double Excitation Contribution : 1.5893 %
||T1||/||T2|| : 7.8689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.970427 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.029529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.6231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3903 %
Double Excitation Contribution : 1.6097 %
||T1||/||T2|| : 7.8182
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 | | 0.972745 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.033323 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.028639 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.030377 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.043585 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.029890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025374
*******************************************************************************
--------------------------
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. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7446509868 20.2629841040
2 1.5157679962 41.2461453168
3 1.6774127192 45.6447219809
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.126044236880261
@@ 3 2 -196.354927227510785
@@ 3 3 -196.193282504470858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3224 %
Double Excitation Contribution (+/-): 0.2148 % / 0.4628 %
||T1||/||T2|| : 12.1072
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 | | 0.990733 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.022778 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.026933 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.022344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.2461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4706 %
Double Excitation Contribution (+/-): 0.1672 % / 0.3621 %
||T1||/||T2|| : 13.7079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.980842 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.014581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.6447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5113 %
Double Excitation Contribution (+/-): 0.1401 % / 0.3486 %
||T1||/||T2|| : 14.2703
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 | | 0.969142 |
+-----------------------------------------------------------------------------+
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.014687 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.019073 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.014406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013981
*******************************************************************************
--------------------------
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. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3493228763 36.7169432099
2 1.3617838033 37.0560222815
3 1.8438520478 50.1737664982
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.521372347389075
@@ 4 2 -196.508911420412232
@@ 4 3 -196.026843175902656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7748 %
Double Excitation Contribution : 1.2252 %
||T1||/||T2|| : 8.9789
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 | | 0.697662 |
| 7 6 | 1 1 | 8 | | -0.697657 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009585 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.004703 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005036 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009009 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.004628 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009009 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.004582 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.004582 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006109 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006109 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009585 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.004628 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009009 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009009 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.007885 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010240 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.010240 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004703 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005036 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.004582 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.004582 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006109 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006109 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.010240 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.007885 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010240 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006104 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006104 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007086 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.006104 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006104 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007086 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007086 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007086 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.004766 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.004767 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.005843 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.018194 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.012811 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.018194 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004766 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.010591 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.010638 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.007612 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.004854 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.005843 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.009991 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005843 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004767 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007612 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.004854 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.009991 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005843 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.018194 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.010591 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.012811 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.018194 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.010638 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.006462 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005245 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005245 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006093 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006093 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006462 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005245 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006093 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005245 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006093 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.006049 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.006050 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006050 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.006049 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.012990 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.008031 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.013473 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.012202 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.017183 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.010908 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.007831 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014266 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.014326 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014066 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.014326 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014266 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.008031 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.014066 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.010908 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.007831 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014266 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.013473 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.012203 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.017183 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.012990 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014266 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.005581 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008090 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.004976 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.009831 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.008896 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.010863 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008978 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007978 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005581 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.013399 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008090 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.004976 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.008896 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009632 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.013400 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007978 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.008895 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.010863 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008978 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.008895 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.009832 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.004428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6948 %
Double Excitation Contribution : 1.3052 %
||T1||/||T2|| : 8.6957
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 | | 0.699160 |
| 7 6 | 1 1 | 8 | | 0.699167 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009636 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.004723 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005053 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008770 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.004651 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009016 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.004587 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006104 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.005805 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.009636 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004651 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009017 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008770 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | 201 | 0.006666 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.007938 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010282 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.007298 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004723 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005053 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.004587 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005805 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006104 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.007298 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.007938 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010282 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.006127 |
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.005169 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.007988 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005554 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007110 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.007988 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | 0.005554 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006127 |
| 5 5 7 6 | 2 3 1 1 | 15 15 | 281 | 0.008897 |
| 5 5 7 6 | 1 4 1 1 | 14 16 | 299 | 0.008897 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007110 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.022752 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.013356 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.017950 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.004785 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.010621 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.010714 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.007668 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004879 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010052 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005867 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004785 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007668 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.004879 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.010052 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005867 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.017949 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.010621 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.013356 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.022751 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.010714 |
| 7 6 1 1 | 1 1 1 1 | 1 1 | 626 | 0.004851 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006499 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.005269 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.006120 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006498 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005269 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006120 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.006085 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006085 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013229 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.008196 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.012314 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011916 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.017554 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011144 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.007986 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014443 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.015039 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014359 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.015039 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.017569 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.008196 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014359 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011144 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007986 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.017569 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.012314 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011916 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.017554 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013229 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014444 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.005878 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008474 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005234 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007755 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.010050 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.012036 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.009525 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.008487 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005878 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.014085 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008474 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005234 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.009121 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.010144 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.014084 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.008487 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010050 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.012036 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.009525 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.009121 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007756 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.010143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.004570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 50.1738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3384 %
Double Excitation Contribution : 2.6616 %
||T1||/||T2|| : 6.0474
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 | | 0.695157 |
| 3 2 | 1 1 | 3 | | 0.695281 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.034115 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.039990 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.034112 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.039988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197320
Printed all double excitations greater than 0.032629
*******************************************************************************
--------------------------
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. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3088595318 35.6158795973
2 1.3502774211 36.7429176953
3 1.8176682920 49.4612702586
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.561835691852622
@@ 4 2 -196.520417802584262
@@ 4 3 -196.053026931720751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6127 %
Double Excitation Contribution (+/-): 0.1187 % / 0.2686 %
||T1||/||T2|| : 16.0383
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 | | 0.695808 |
| 7 6 | 1 1 | 8 | | 0.695804 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004735 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.003154 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006118 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002498 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002965 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004459 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005622 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002920 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004276 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002829 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003065 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004735 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005622 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002920 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004276 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002965 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004459 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004018 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003741 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003591 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002748 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005045 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.003154 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006118 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002498 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003065 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002829 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002748 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005045 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004018 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003741 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003591 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003019 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003019 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003514 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003789 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003514 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005305 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003848 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005428 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003848 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005305 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005428 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.009108 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006246 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006307 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006768 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009248 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004907 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.005231 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002836 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003738 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003599 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003141 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004922 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002895 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002836 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003738 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003598 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003141 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004922 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002895 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006769 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.009248 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004907 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006246 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.009109 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006307 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.005231 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003199 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002577 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003000 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003199 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002577 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003000 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.002987 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002818 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.002987 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006241 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.003849 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006155 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005780 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008654 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008195 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003591 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005216 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002643 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003763 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005351 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.007497 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007028 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.007497 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006921 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.003849 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007028 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003591 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005216 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | 0.002643 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003763 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006921 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006155 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005780 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008655 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008195 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006241 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005351 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003653 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004266 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004140 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003377 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004971 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005280 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003920 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003466 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006003 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003653 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.003536 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003937 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006003 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003920 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003466 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004139 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004972 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005280 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.003535 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004266 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003938 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.002489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5552 %
Double Excitation Contribution (+/-): 0.1337 % / 0.3110 %
||T1||/||T2|| : 14.9613
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 | | -0.700523 |
| 7 6 | 1 1 | 8 | | 0.700527 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | -0.004818 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.003358 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006889 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | -0.002976 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | -0.004376 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005905 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002976 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004376 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002887 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002887 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004819 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005906 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002976 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004376 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002977 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004376 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | -0.003332 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004127 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003816 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003649 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.003649 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003357 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006890 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002887 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.002887 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | -0.003649 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004127 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003816 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003649 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (+) 279 | -0.003143 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.003989 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | -0.003596 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.002774 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.003988 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | 0.002774 |
| 5 5 7 6 | 2 3 1 1 | 15 15 | (-) 281 | 0.004449 |
| 5 5 7 6 | 1 4 1 1 | 14 16 | (+) 299 | -0.002859 |
| 5 5 7 6 | 1 4 1 1 | 14 16 | (-) 299 | 0.004449 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005575 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.005030 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005829 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | -0.005031 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.005575 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | 0.005829 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | 0.002934 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011534 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006682 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006626 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006743 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009839 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005068 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.005342 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002900 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003822 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003670 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | -0.002934 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003204 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005017 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002934 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.002901 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.003823 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003670 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.003204 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005018 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.002934 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006742 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.009840 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | -0.005069 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | -0.006683 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011533 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | 0.006625 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.005342 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003250 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | -0.003250 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006528 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.004036 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | -0.005838 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | 0.005834 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.009107 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008637 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003804 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005483 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | -0.002768 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.003936 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005598 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | -0.008132 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | 0.007369 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.008131 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.008742 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004036 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007370 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003804 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005483 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | 0.002768 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003935 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.008742 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005838 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005835 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009107 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.008636 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006528 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005598 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.002811 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.004073 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003591 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005000 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.004252 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005830 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005885 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004387 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.004020 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.002811 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006747 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.004073 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.003973 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.004489 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006747 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004387 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.004020 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.004998 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005829 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005885 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.003973 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | 0.003592 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004489 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199555
Printed all double excitations greater than 0.002668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.4613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0836 %
Double Excitation Contribution (+/-): 0.2712 % / 0.6452 %
||T1||/||T2|| : 10.3985
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 | | 0.695461 |
| 3 2 | 1 1 | 3 | | 0.695426 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.004346 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.005740 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004102 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.004044 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.004518 |
| 5 2 7 1 | 3 1 1 1 | 16 1 | (-) 16 | 0.004083 |
| 5 2 7 1 | 6 1 1 1 | 19 1 | (-) 19 | -0.003865 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.016908 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 77 | 0.005741 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 134 | 0.004347 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 121 | -0.004007 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 139 | -0.005574 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 139 | -0.004007 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005375 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005375 |
| 3 5 1 6 | 1 1 1 1 | 1 13 | (-) 229 | 0.003865 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.004101 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.004044 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.004518 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.016911 |
| 3 5 1 6 | 1 5 1 1 | 1 17 | (-) 305 | 0.004084 |
| 3 1 2 1 | 2 1 1 2 | 4 6 | (-) 420 | 0.008272 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (-) 430 | -0.013033 |
| 3 1 2 1 | 1 5 1 2 | 3 10 | (+) 463 | -0.004526 |
| 3 1 2 1 | 1 5 1 2 | 3 10 | (-) 463 | 0.005047 |
| 3 1 2 1 | 2 5 1 2 | 4 10 | (-) 464 | 0.005021 |
| 2 1 3 1 | 1 5 1 1 | 5 5 | (+) 410 | 0.004489 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (-) 422 | 0.007403 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.014666 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 432 | -0.010592 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.006416 |
| 7 1 6 1 | 1 1 1 2 | 8 6 | (-) 424 | 0.006065 |
| 7 1 6 1 | 2 4 1 2 | 9 9 | (+) 458 | 0.004489 |
| 7 1 6 1 | 1 5 1 2 | 8 10 | (-) 468 | 0.007403 |
| 6 1 7 1 | 1 5 1 1 | 10 5 | (+) 415 | -0.004525 |
| 6 1 7 1 | 1 5 1 1 | 10 5 | (-) 415 | 0.005046 |
| 6 1 7 1 | 2 5 1 1 | 11 5 | (-) 416 | 0.005021 |
| 6 1 7 1 | 1 5 1 2 | 10 10 | (-) 470 | 0.008273 |
| 4 2 1 2 | 1 1 1 1 | 1 11 | (-) 472 | 0.006065 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.014668 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (-) 478 | -0.010593 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (-) 480 | -0.013033 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.006415 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | 0.004383 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006103 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.011994 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.011996 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | 0.004383 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006103 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005376 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006866 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.006799 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008556 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008358 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.004258 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005276 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005895 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006948 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006313 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006946 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.005621 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006314 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.004258 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005275 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.005620 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006865 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.006799 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008556 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008358 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005376 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005895 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.007066 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.008963 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.006035 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.015029 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.014356 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.009497 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.010627 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.012679 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.010082 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.012256 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.007066 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.016300 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.008961 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.006035 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.017221 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.012146 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.016303 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.010084 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.012257 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.014362 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.010627 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.012680 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.017222 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.015029 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.012146 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.009496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.003829
*******************************************************************************
--------------------------
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 1.0608597971 28.8674635321
2 1.1515346050 31.3348505680
3 1.4109420886 38.3936872702
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.809835426562984
@@ 5 2 -196.719160618662755
@@ 5 3 -196.459753135101010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7158 %
Double Excitation Contribution : 1.2842 %
||T1||/||T2|| : 8.7676
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 | | 0.701643 |
| 3 7 | 1 1 | 24 | | -0.701643 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | 0.024349 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031271 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.031271 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.024349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5330 %
Double Excitation Contribution : 1.4670 %
||T1||/||T2|| : 8.1956
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 | | 0.694731 |
| 3 7 | 1 1 | 24 | | 0.694731 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.032738 |
| 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.026275 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.026275 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.032738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6169 %
Double Excitation Contribution : 2.3831 %
||T1||/||T2|| : 6.4002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.977500 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.042138 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.050021 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.045318 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.045318 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.039181 |
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | -0.031236 |
| 1 6 5 6 | 2 2 1 1 | 18 22 | 543 | 0.031078 |
| 7 7 3 7 | 2 2 1 1 | 16 24 | 591 | 0.031078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197603
Printed all double excitations greater than 0.030874
*******************************************************************************
--------------------------
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 0.9771601692 26.5898807975
2 1.0252116172 27.8974272127
3 1.3569859660 36.9254664892
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.893535054521550
@@ 5 2 -196.845483606455417
@@ 5 3 -196.513709257642773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6321 %
Double Excitation Contribution (+/-): 0.1223 % / 0.2456 %
||T1||/||T2|| : 16.4563
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 | | 0.697607 |
| 3 7 | 1 1 | 24 | | 0.697607 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013396 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.013396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199632
Printed all double excitations greater than 0.012131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5755 %
Double Excitation Contribution (+/-): 0.1336 % / 0.2909 %
||T1||/||T2|| : 15.3165
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 | | -0.703331 |
| 3 7 | 1 1 | 24 | | 0.703331 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014040 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199575
Printed all double excitations greater than 0.013030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2611 %
Double Excitation Contribution (+/-): 0.2713 % / 0.4676 %
||T1||/||T2|| : 11.5903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.973247 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.017397 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.021573 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.022004 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.021573 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.022004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017192
*******************************************************************************
--------------------------
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. 5
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0308782821 28.0516250073
2 1.3318231526 36.2407515054
3 1.5749544736 42.8566912946
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.839816941596638
@@ 6 2 -196.538872071064901
@@ 6 3 -196.295740750062464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.0516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3499 %
Double Excitation Contribution : 1.6501 %
||T1||/||T2|| : 7.7203
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 | | 0.985434 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.029612 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.044363 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.036435 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.029005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3682 %
Double Excitation Contribution : 1.6318 %
||T1||/||T2|| : 7.7642
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 | | 0.980305 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.026674 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.032854 |
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | 0.026676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198362
Printed all double excitations greater than 0.025548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4408 %
Double Excitation Contribution : 3.5592 %
||T1||/||T2|| : 5.2054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.971114 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.045984 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | 241 | 0.039359 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.053993 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.044626 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.060132 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | 577 | -0.038617 |
| 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.052389 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.049314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196409
Printed all double excitations greater than 0.037732
*******************************************************************************
--------------------------
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. 5
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0215794891 27.7985919784
2 1.2762014763 34.7272087016
3 1.5504784932 42.1906659887
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.849115734593340
@@ 6 2 -196.594493747349219
@@ 6 3 -196.320216730437778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5055 %
Double Excitation Contribution (+/-): 0.1422 % / 0.3524 %
||T1||/||T2|| : 14.1847
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 | | 0.991881 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.020529 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.015863 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.018279 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.014484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.014065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4865 %
Double Excitation Contribution (+/-): 0.1687 % / 0.3448 %
||T1||/||T2|| : 13.9191
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 | | 0.970642 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.015589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7861 %
Double Excitation Contribution (+/-): 0.3815 % / 0.8325 %
||T1||/||T2|| : 9.0209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.965933 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.024358 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.023702 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.025230 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.028375 |
| 5 1 2 1 | 1 2 1 2 | 5 7 | (+) 594 | 0.024671 |
| 5 1 2 1 | 1 2 1 2 | 5 7 | (-) 594 | -0.025288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022036
*******************************************************************************
--------------------------
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. 6
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0308782821 28.0516250073
2 1.3318231526 36.2407515054
3 1.5749544736 42.8566912946
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.839816941596638
@@ 7 2 -196.538872071064901
@@ 7 3 -196.295740750062464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.0516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3499 %
Double Excitation Contribution : 1.6501 %
||T1||/||T2|| : 7.7203
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 | | 0.985434 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.029612 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.029005 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.036435 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.044363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3682 %
Double Excitation Contribution : 1.6318 %
||T1||/||T2|| : 7.7642
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 | | 0.980305 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.026674 |
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | 0.026676 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.032854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198362
Printed all double excitations greater than 0.025548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4408 %
Double Excitation Contribution : 3.5592 %
||T1||/||T2|| : 5.2054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.971114 |
+-----------------------------------------------------------------------------+
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.045984 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 280 | 0.039359 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.053993 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.044626 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.049314 |
| 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.052389 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.060132 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | 810 | -0.038617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196409
Printed all double excitations greater than 0.037732
*******************************************************************************
--------------------------
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. 6
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0215794891 27.7985919784
2 1.2762014763 34.7272087016
3 1.5504784932 42.1906659887
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.849115734593340
@@ 7 2 -196.594493747349219
@@ 7 3 -196.320216730437778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5055 %
Double Excitation Contribution (+/-): 0.1422 % / 0.3524 %
||T1||/||T2|| : 14.1847
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 | | 0.991881 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.015863 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.014484 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.018279 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.020529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.014065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4865 %
Double Excitation Contribution (+/-): 0.1687 % / 0.3448 %
||T1||/||T2|| : 13.9191
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 | | 0.970642 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.015589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7861 %
Double Excitation Contribution (+/-): 0.3815 % / 0.8325 %
||T1||/||T2|| : 9.0209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.965933 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.024358 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.023702 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.025230 |
| 5 1 3 1 | 3 3 1 2 | 8 8 | (+) 825 | 0.024671 |
| 5 1 3 1 | 3 3 1 2 | 8 8 | (-) 825 | -0.025288 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.028375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022036
*******************************************************************************
--------------------------
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. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0601514804 28.8481892538
2 1.0608600829 28.8674713085
3 2.1432319690 58.3203085604
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.810543743278174
@@ 8 2 -196.809835140784941
@@ 8 3 -195.727463254641634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7375 %
Double Excitation Contribution : 1.2625 %
||T1||/||T2|| : 8.8435
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 | | -0.701414 |
| 3 6 | 1 1 | 8 | | 0.701477 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008404 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008403 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.005427 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.005427 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.008189 |
| 5 4 1 1 | 5 1 1 2 | 5 2 | 30 | 0.005065 |
| 5 4 1 1 | 1 1 2 2 | 7 2 | 32 | -0.005065 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.011453 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.011452 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.008004 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.008003 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008190 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.018050 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.018048 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.012671 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.012671 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016358 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013411 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.008384 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.009483 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013413 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016356 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.009483 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.008384 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013546 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013544 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.007685 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.007685 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.005256 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.015162 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.013690 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010582 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.005256 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.013691 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.015161 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.005881 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.005935 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.005881 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.009724 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.009724 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.005935 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.015124 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.012541 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.015123 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.012540 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010584 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009414 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.009413 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.009639 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.008966 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.004680 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.008966 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.009743 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.007544 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.009743 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006501 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.007251 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.005811 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.005559 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.005705 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.005559 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.005705 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007049 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.006244 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007049 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.007405 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | 0.005723 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.007405 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.005339 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.005339 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.009640 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.004681 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.008967 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.008967 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.007544 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.009743 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.009743 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.006501 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.005559 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.005704 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.007250 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.005811 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.005558 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.005704 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.006243 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007049 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007049 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.005722 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.005339 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.007405 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.007405 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.005339 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.020605 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.012894 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016815 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.005257 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.014366 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.008575 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006083 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.005216 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012416 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.005881 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.005256 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006083 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.005216 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.012415 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.005881 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.016814 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.014364 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.012893 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.020603 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.008575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.004494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7158 %
Double Excitation Contribution : 1.2842 %
||T1||/||T2|| : 8.7676
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 | | 0.701628 |
| 3 6 | 1 1 | 8 | | 0.701658 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008449 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.008448 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.005497 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.005497 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.008234 |
| 5 4 1 1 | 5 1 1 2 | 5 2 | 30 | 0.005131 |
| 5 4 1 1 | 1 1 2 2 | 7 2 | 32 | 0.005130 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.011520 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.011519 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.008099 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008099 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008235 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.018148 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.018148 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.012821 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.012821 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016547 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013467 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.008330 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.009624 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013467 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.016546 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.009625 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.008329 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013609 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013608 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.007794 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.007794 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.017656 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.014950 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011073 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.014951 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.017655 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.005980 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.005461 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.005461 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.005980 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.015198 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.012817 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.015197 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.012816 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011073 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009535 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.009536 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.009643 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.008858 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.004678 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.008963 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.007859 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.007552 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.009747 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006506 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.007256 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.005809 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.005564 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.005705 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.004949 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.004537 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007040 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.006207 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.006910 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.007402 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.005804 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.005529 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.005754 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | 0.008649 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.005111 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.005344 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.009644 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.004679 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.008964 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.008858 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.007552 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.009747 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.007860 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.006505 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.004948 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.007255 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.005809 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.005563 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.005705 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.004537 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.006207 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.006910 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007040 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.005802 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.005753 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.005529 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.008649 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.005345 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.005111 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.007402 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.020799 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015588 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016463 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.005259 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.014350 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.008582 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006091 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.005220 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012428 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.005883 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.005259 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.006091 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005220 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.012427 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.005883 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.016462 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.014350 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015588 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.020797 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.008582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.004533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 58.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3697 %
Double Excitation Contribution : 2.6303 %
||T1||/||T2|| : 6.0843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 5 | | -0.696888 |
| 7 2 | 1 1 | 3 | | 0.696980 |
+-----------------------------------------------------------------------------+
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.036860 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.036856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197352
Printed all double excitations greater than 0.032436
*******************************************************************************
--------------------------
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. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0252115778 27.8974261412
2 1.0619411789 28.8968894261
3 2.1162886088 57.5871424344
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.845483645831820
@@ 8 2 -196.808754044823075
@@ 8 3 -195.754406614830941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5755 %
Double Excitation Contribution (+/-): 0.1336 % / 0.2909 %
||T1||/||T2|| : 15.3165
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 | | 0.703332 |
| 3 6 | 1 1 | 8 | | 0.703330 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004124 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004124 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004029 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005618 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.005618 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003415 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003842 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003415 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003842 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004028 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008840 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008840 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.006144 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.006064 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.006144 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.006064 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008036 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006490 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004337 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003959 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004654 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005420 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006490 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008036 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004654 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003959 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006654 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006654 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003864 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003639 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003864 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.003639 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.006841 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.005495 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004674 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005108 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005495 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.006842 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.004931 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004624 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004624 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010875 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.004930 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007333 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005926 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006130 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005675 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007333 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005926 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006130 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005108 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004304 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004304 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003955 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009308 |
| 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | -0.002852 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004800 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004470 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006027 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002963 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004395 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003058 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004849 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.004267 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005218 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.003641 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003913 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003243 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.002898 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.002760 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.002844 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003435 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003102 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003528 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.002939 |
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002760 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.002840 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005098 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.003693 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.002660 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003955 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.009308 |
| 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | -0.002852 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004800 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006027 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002963 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004394 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004470 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.004267 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005218 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003641 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003913 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003058 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004849 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003243 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.002760 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.002844 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.002899 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003103 |
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002760 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003528 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003435 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.002939 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.002840 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.003693 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.002660 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005420 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004337 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.003005 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.010337 |
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.003005 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006403 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005675 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010875 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008195 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.002621 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005790 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004674 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004246 |
| 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | -0.002827 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003017 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006154 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.002932 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.002621 |
| 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | -0.002828 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003017 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006154 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.002932 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008195 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005791 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006403 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.010337 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199575
Printed all double excitations greater than 0.002606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5388 %
Double Excitation Contribution (+/-): 0.1471 % / 0.3140 %
||T1||/||T2|| : 14.6913
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 | | -0.704297 |
| 3 6 | 1 1 | 8 | | 0.704297 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004221 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.004221 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.002727 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.002727 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | -0.004113 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005752 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005752 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003504 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004021 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003504 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004021 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004113 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.009066 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.009066 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.006458 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.006368 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006458 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.006368 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008287 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006666 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004403 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.004103 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.004877 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005660 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006666 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008287 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004877 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.004103 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006804 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006804 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.004055 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003863 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.004055 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003863 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.008238 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.006257 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.005379 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005513 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006257 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.008239 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.002953 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005162 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.002953 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011432 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.005162 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007499 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.006300 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006397 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005822 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.007499 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.006300 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006397 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005513 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004535 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004535 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.004051 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009542 |
| 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | -0.002910 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.004841 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004443 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.006175 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | -0.002994 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004443 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.003945 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.004339 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005280 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003687 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.003945 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003264 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.002920 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003467 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003117 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003467 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.002810 |
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | -0.002810 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.003233 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.002913 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.004289 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.002778 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.004267 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.002895 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.005750 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.004339 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004051 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.009542 |
| 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | 0.002910 |
| 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | 0.002778 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004841 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006175 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002994 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004443 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004443 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.004339 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005280 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003687 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003945 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.003945 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | -0.003264 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.002920 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003117 |
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002810 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003467 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003467 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | 0.002810 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.002913 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.002894 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.002778 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.004340 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005660 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.004403 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | 0.002994 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.010625 |
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002994 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007837 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005822 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011432 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008174 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005856 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.005379 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004308 |
| 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | -0.002867 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003055 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006236 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.002953 |
| 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | 0.002867 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003055 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.006236 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.002953 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.008174 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.005856 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.007838 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.010625 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.004308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199538
Printed all double excitations greater than 0.002716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 57.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0848 %
Double Excitation Contribution (+/-): 0.2712 % / 0.6440 %
||T1||/||T2|| : 10.4051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 5 | | 0.702025 |
| 7 2 | 1 1 | 3 | | 0.702009 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.006792 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.006792 |
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.005797 |
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.005797 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005378 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.005377 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.008577 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.008577 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008931 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008932 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.016176 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.015577 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.016175 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.015576 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.006964 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007498 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.013227 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.010762 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.013015 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007498 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.006964 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.010764 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.013226 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.005672 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.005672 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.009624 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.011818 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.009623 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.011817 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.006341 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006451 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.009206 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.010046 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006450 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005608 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.006343 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.015442 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.018399 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.018403 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.014692 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.015445 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006411 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005466 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.007103 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.006072 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006412 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005466 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.007104 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.010045 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.011679 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.011680 |
| 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | -0.005656 |
| 5 3 2 1 | 4 1 1 1 | 8 1 | (-) 283 | -0.004533 |
| 2 3 5 1 | 2 1 1 1 | 13 1 | (-) 288 | -0.003965 |
| 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | 0.004255 |
| 1 3 6 1 | 2 1 1 1 | 15 1 | (-) 290 | 0.004688 |
| 1 3 6 1 | 4 1 1 1 | 17 1 | (-) 292 | -0.004045 |
| 8 4 3 2 | 1 1 1 1 | 11 5 | (+) 362 | 0.004048 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.004017 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009165 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005766 |
| 5 2 3 1 | 2 1 1 1 | 7 1 | (-) 643 | 0.004533 |
| 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | -0.005656 |
| 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | 0.004254 |
| 4 2 6 1 | 1 1 1 1 | 14 1 | (-) 650 | 0.004688 |
| 1 2 7 1 | 2 1 1 1 | 16 1 | (-) 652 | 0.004045 |
| 1 2 7 1 | 5 1 1 1 | 19 1 | (-) 655 | -0.003964 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.004016 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.009166 |
| 5 1 3 2 | 6 2 1 1 | 11 6 | (+) 742 | 0.004048 |
| 5 1 3 2 | 2 4 1 1 | 7 8 | (+) 776 | 0.004433 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005766 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | 0.009247 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | -0.011727 |
| 7 1 2 1 | 1 5 1 2 | 3 10 | (+) 1099 | -0.004633 |
| 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | 0.006905 |
| 7 1 2 1 | 2 5 1 2 | 4 10 | (-) 1100 | 0.003917 |
| 6 1 3 1 | 1 5 1 1 | 5 5 | (+) 1046 | 0.003991 |
| 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | 0.007633 |
| 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | -0.009024 |
| 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | 0.007179 |
| 3 1 6 1 | 2 4 1 2 | 9 9 | (+) 1094 | 0.003991 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.013015 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | 0.007633 |
| 2 1 7 1 | 1 5 1 1 | 10 5 | (+) 1051 | -0.004633 |
| 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | 0.006905 |
| 2 1 7 1 | 2 5 1 1 | 11 5 | (-) 1052 | 0.003917 |
| 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | 0.009248 |
| 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | 0.007179 |
| 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | -0.009024 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | -0.011727 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.005608 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.006071 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.014690 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.009204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.003827
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 : -197.8706952236741188
Iter. 1: Coupled cluster CCSD energy : -197.8752882704892500
Iter. 2: Coupled cluster CCSD energy : -197.8783356338125259
Iter. 3: Coupled cluster CCSD energy : -197.8783703549238737
Iter. 4: Coupled cluster CCSD energy : -197.8783908742395283
Iter. 5: Coupled cluster CCSD energy : -197.8783921534221975
Iter. 6: Coupled cluster CCSD energy : -197.8783916920814647
Iter. 7: Coupled cluster CCSD energy : -197.8783916822052618
CCSD energy converged to within 0.10D-07 is -197.878391682205
Final 2-norm of the CC vector function: 2.26517005D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.5350174189
Total RSTAR energy: -197.8706952237
Total CCSD energy: -197.8783916822
+--------------------------------------------+
! 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 1.3589117709 36.9778703056
2 1.4899001071 40.5422442488
3 1.6315086689 44.3956092317
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.519479911297367
@@ 1 2 -196.388491575103075
@@ 1 3 -196.246883013291466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5541 %
Double Excitation Contribution : 1.4459 %
||T1||/||T2|| : 8.2560
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 | | 0.698085 |
| 7 7 | 1 1 | 23 | | -0.698085 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.027085 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.027085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.5422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2711 %
Double Excitation Contribution : 2.7289 %
||T1||/||T2|| : 5.9704
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 | | 0.290148 |
| 5 5 | 1 1 | 15 | | 0.459801 |
| 6 6 | 1 1 | 21 | | 0.566727 |
| 7 7 | 1 1 | 23 | | 0.566727 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.039152 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.039152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197252
Printed all double excitations greater than 0.033039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.3956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2347 %
Double Excitation Contribution : 4.7653 %
||T1||/||T2|| : 4.4705
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 | | -0.257163 |
| 3 3 | 1 1 | 13 | | -0.257163 |
| 5 5 | 1 1 | 15 | | 0.784579 |
| 6 6 | 1 1 | 21 | | -0.304011 |
| 7 7 | 1 1 | 23 | | -0.304011 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.045134 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | 0.045134 |
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.076471 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.076471 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.048823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195177
Printed all double excitations greater than 0.043659
--------------------------
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 1.2397015987 33.7339965075
2 1.3064660767 35.5507503693
3 1.5204785557 41.3743261629
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.638690083522505
@@ 1 2 -196.571925605544550
@@ 1 3 -196.357913126476490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.7340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6833 %
Double Excitation Contribution (+/-): 0.1291 % / 0.1875 %
||T1||/||T2|| : 17.7422
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 | | 0.666792 |
| 7 7 | 1 1 | 23 | | 0.666792 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.199683
Printed all double excitations greater than 0.011255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5697 %
Double Excitation Contribution (+/-): 0.1043 % / 0.3259 %
||T1||/||T2|| : 15.2124
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 | | -0.694810 |
| 7 7 | 1 1 | 23 | | 0.694810 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199569
Printed all double excitations greater than 0.013119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1745 %
Double Excitation Contribution (+/-): 0.1813 % / 0.6442 %
||T1||/||T2|| : 10.9607
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 | | 0.499736 |
| 5 5 | 1 1 | 15 | | 0.820984 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.020145 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.020145 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.020070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018172
*******************************************************************************
--------------------------
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 0.7874565036 21.4277814679
2 1.5750812761 42.8601417647
3 1.7073192699 46.4585206232
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.090935178612739
@@ 2 2 -196.303310406149592
@@ 2 3 -196.171072412274299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6175 %
Double Excitation Contribution : 2.3825 %
||T1||/||T2|| : 6.4010
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 | | 0.985491 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.032631 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.056957 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.045810 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033749 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.056920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197603
Printed all double excitations greater than 0.030871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.8601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7777 %
Double Excitation Contribution : 2.2223 %
||T1||/||T2|| : 6.6331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.967679 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.046186 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.030308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8221 %
Double Excitation Contribution : 2.1779 %
||T1||/||T2|| : 6.7019
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 | | 0.968476 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.032856 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.041561 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.030695 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031827 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.050302 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.032503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197810
Printed all double excitations greater than 0.029515
*******************************************************************************
--------------------------
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 0.7463055446 20.3080069125
2 1.5101464955 41.0931765032
3 1.6715495669 45.4851774920
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.132086137592694
@@ 2 2 -196.368245186676432
@@ 2 3 -196.206842115264749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3084 %
Double Excitation Contribution (+/-): 0.1758 % / 0.5157 %
||T1||/||T2|| : 11.9834
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 | | 0.990375 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.029321 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.020080 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.022760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.016632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3046 %
Double Excitation Contribution (+/-): 0.1603 % / 0.5351 %
||T1||/||T2|| : 11.9496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.979889 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.017449 |
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.016940 |
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.019954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.016679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.4852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3994 %
Double Excitation Contribution (+/-): 0.1243 % / 0.4762 %
||T1||/||T2|| : 12.8651
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 | | 0.966960 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.016451 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.015683 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.021374 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.016034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015499
*******************************************************************************
--------------------------
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 0.7874565036 21.4277814679
2 1.5750812761 42.8601417647
3 1.7073192699 46.4585206232
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.090935178612739
@@ 3 2 -196.303310406149620
@@ 3 3 -196.171072412274299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6175 %
Double Excitation Contribution : 2.3825 %
||T1||/||T2|| : 6.4010
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 | | 0.985491 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033749 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.056920 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.045810 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.056957 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.032631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197603
Printed all double excitations greater than 0.030871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.8601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7777 %
Double Excitation Contribution : 2.2223 %
||T1||/||T2|| : 6.6331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.967679 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.030308 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.046186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8221 %
Double Excitation Contribution : 2.1779 %
||T1||/||T2|| : 6.7019
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 | | 0.968476 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.032856 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.041561 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.030695 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.032503 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.050302 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.031827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197810
Printed all double excitations greater than 0.029515
*******************************************************************************
--------------------------
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 0.7463055446 20.3080069125
2 1.5101464955 41.0931765032
3 1.6715495669 45.4851774920
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.132086137592694
@@ 3 2 -196.368245186676432
@@ 3 3 -196.206842115264749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3084 %
Double Excitation Contribution (+/-): 0.1758 % / 0.5157 %
||T1||/||T2|| : 11.9834
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 | | 0.990375 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.022760 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.029321 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.020080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.016632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3046 %
Double Excitation Contribution (+/-): 0.1603 % / 0.5351 %
||T1||/||T2|| : 11.9496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.979889 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.017449 |
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.016940 |
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.019954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.016679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.4852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3994 %
Double Excitation Contribution (+/-): 0.1243 % / 0.4762 %
||T1||/||T2|| : 12.8651
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 | | 0.966960 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.016451 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016034 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.021374 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.015683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015499
*******************************************************************************
--------------------------
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 1.3469606514 36.6526638020
2 1.3589118837 36.9778733744
3 1.8333039547 49.8867382845
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.531431030767891
@@ 4 2 -196.519479798521445
@@ 4 3 -196.045087727522912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.6527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4908 %
Double Excitation Contribution : 1.5092 %
||T1||/||T2|| : 8.0783
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 | | 0.695961 |
| 7 6 | 1 1 | 8 | | -0.695961 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010749 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.005823 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005451 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005428 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009779 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005097 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009779 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005288 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005288 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006829 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006829 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010749 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005097 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009779 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009779 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.011591 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011566 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011566 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.005823 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005451 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005428 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005288 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005288 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006829 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006829 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011566 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.011591 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011566 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007112 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007112 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.008059 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007112 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007112 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.008059 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.008059 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.008059 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006080 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.005515 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.005515 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006507 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006080 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006507 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007582 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023485 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.015855 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023485 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006080 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.011941 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013917 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.008510 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.005689 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007582 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.011996 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005515 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007582 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006080 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008510 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005689 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.011996 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005515 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007582 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023485 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.011941 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015855 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023485 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013917 |
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.005113 |
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.005113 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007723 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006344 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.006344 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.006266 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007487 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.007487 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007723 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005354 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.006344 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.007487 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.006266 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006344 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007487 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005354 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008074 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008074 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008074 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008074 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.012908 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.007990 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.014162 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011561 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.016409 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011091 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008002 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013944 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.016501 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013867 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.016501 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013944 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.007990 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013867 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011091 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008002 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013944 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.014162 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011561 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.016409 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.012908 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013944 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.005224 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008333 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007075 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.005117 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.011018 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.006164 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005803 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005224 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.013150 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008333 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.005117 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009020 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.006164 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.013150 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005803 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.005117 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.011018 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.005117 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007075 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.004914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3249 %
Double Excitation Contribution : 1.6751 %
||T1||/||T2|| : 7.6614
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 | | 0.697272 |
| 7 6 | 1 1 | 8 | | 0.697272 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.030579 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.030579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.8867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6225 %
Double Excitation Contribution : 5.3775 %
||T1||/||T2|| : 4.1948
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 | | 0.685082 |
| 3 2 | 1 1 | 3 | | 0.685096 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.072059 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.088364 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.072059 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.088363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.194548
Printed all double excitations greater than 0.046379
*******************************************************************************
--------------------------
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 1.3064644417 35.5507058798
2 1.3466967998 36.6454840327
3 1.8116500845 49.2975065040
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.571927240503697
@@ 4 2 -196.531694882442082
@@ 4 3 -196.066741597681158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.5507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5697 %
Double Excitation Contribution (+/-): 0.1043 % / 0.3260 %
||T1||/||T2|| : 15.2119
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 | | 0.694810 |
| 7 6 | 1 1 | 8 | | 0.694810 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005216 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002807 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.002889 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.002950 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005745 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002703 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002837 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004894 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005013 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002813 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004528 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002647 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003019 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003454 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005216 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005013 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002813 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004528 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002837 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004894 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005091 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004602 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003856 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002666 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005731 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002807 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002889 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.002950 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005745 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002703 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002647 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003454 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003019 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002666 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005731 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005091 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004602 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003856 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003508 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003508 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003996 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003756 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003996 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004786 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004907 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004786 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004907 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011928 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007831 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006072 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007185 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003027 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008216 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005369 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007183 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002820 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004376 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003515 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002952 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003009 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006214 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002751 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003777 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003027 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002820 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004376 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003515 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002952 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003009 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006214 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002751 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003777 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007185 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008216 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005369 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007831 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011928 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006072 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007183 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003774 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003139 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003750 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003774 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002713 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003139 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003750 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002713 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003967 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003306 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003967 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006418 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.003919 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006235 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005483 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008068 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008020 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003216 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005318 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003925 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004489 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.008842 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007055 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.008842 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006894 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.003919 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007055 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003216 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005318 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003925 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006894 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006235 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005483 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008068 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008020 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006418 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004489 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003818 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.002876 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.002700 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003467 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005084 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004701 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.003340 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003467 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005672 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003818 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003617 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.003340 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005672 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003467 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.002700 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005084 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004701 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.002876 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003617 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199569
Printed all double excitations greater than 0.002624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.6455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4805 %
Double Excitation Contribution (+/-): 0.1176 % / 0.4019 %
||T1||/||T2|| : 13.8384
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 | | -0.699458 |
| 7 6 | 1 1 | 8 | | 0.699458 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.015541 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.015541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7765 %
Double Excitation Contribution (+/-): 0.2210 % / 1.0024 %
||T1||/||T2|| : 8.9852
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 | | 0.693540 |
| 3 2 | 1 1 | 3 | | 0.693566 |
+-----------------------------------------------------------------------------+
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.036238 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.036234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022122
*******************************************************************************
--------------------------
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 1.0586496918 28.8073235063
2 1.1497281784 31.2856951987
3 1.4131712230 38.4543451046
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.819741990442225
@@ 5 2 -196.728663503833246
@@ 5 3 -196.465220459165891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3808 %
Double Excitation Contribution : 1.6192 %
||T1||/||T2|| : 7.7948
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 | | 0.700323 |
| 3 7 | 1 1 | 24 | | -0.700323 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038024 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.038024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198374
Printed all double excitations greater than 0.025449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2147 %
Double Excitation Contribution : 1.7853 %
||T1||/||T2|| : 7.4171
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 | | 0.693378 |
| 3 7 | 1 1 | 24 | | 0.693378 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038171 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.038171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3253 %
Double Excitation Contribution : 2.6747 %
||T1||/||T2|| : 6.0322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.974886 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.049979 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.055664 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.042795 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.042795 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.041299 |
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | -0.033494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197307
Printed all double excitations greater than 0.032709
*******************************************************************************
--------------------------
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 0.9744795092 26.5169363301
2 1.0232241882 27.8433465185
3 1.3575278687 36.9402124103
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.903912172985031
@@ 5 2 -196.855167493988745
@@ 5 3 -196.520863813526518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5949 %
Double Excitation Contribution (+/-): 0.1156 % / 0.2895 %
||T1||/||T2|| : 15.6788
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 | | 0.697386 |
| 3 7 | 1 1 | 24 | | 0.697386 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015311 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199594
Printed all double excitations greater than 0.012730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5275 %
Double Excitation Contribution (+/-): 0.1164 % / 0.3561 %
||T1||/||T2|| : 14.5133
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 | | -0.702999 |
| 3 7 | 1 1 | 24 | | 0.702999 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015946 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199527
Printed all double excitations greater than 0.013748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2356 %
Double Excitation Contribution (+/-): 0.2312 % / 0.5332 %
||T1||/||T2|| : 11.3942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.971784 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.019909 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.019877 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.021813 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.019877 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.021813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017486
*******************************************************************************
--------------------------
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 1.0256879195 27.9103880578
2 1.3287927959 36.1582913052
3 1.5725678053 42.7917467455
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.852703762675276
@@ 6 2 -196.549598886283775
@@ 6 3 -196.305823876933772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7277 %
Double Excitation Contribution : 2.2723 %
||T1||/||T2|| : 6.5580
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 | | 0.981973 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.035297 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.031594 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.057037 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.040094 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197715
Printed all double excitations greater than 0.030149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8837 %
Double Excitation Contribution : 2.1163 %
||T1||/||T2|| : 6.8009
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 | | 0.976896 |
+-----------------------------------------------------------------------------+
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.029132 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.032791 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.041846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197872
Printed all double excitations greater than 0.029095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7930 %
Double Excitation Contribution : 5.2070 %
||T1||/||T2|| : 4.2667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.961043 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.048392 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.110755 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.067618 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.066899 |
| 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.050410 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.057481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194723
Printed all double excitations greater than 0.045638
*******************************************************************************
--------------------------
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 1.0175885329 27.6899925357
2 1.2731312811 34.6436644410
3 1.5488354651 42.1459569180
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.860803149329939
@@ 6 2 -196.605260401059979
@@ 6 3 -196.329556217138219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4132 %
Double Excitation Contribution (+/-): 0.1251 % / 0.4617 %
||T1||/||T2|| : 13.0162
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 | | 0.991174 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.015925 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.024264 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.020677 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.015320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3748 %
Double Excitation Contribution (+/-): 0.1664 % / 0.4588 %
||T1||/||T2|| : 12.6071
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 | | 0.969021 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.019660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.015814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.1460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4686 %
Double Excitation Contribution (+/-): 0.3188 % / 1.2126 %
||T1||/||T2|| : 8.0187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.961977 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.026657 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.051558 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.034918 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.032052 |
| 5 1 2 1 | 1 2 1 2 | 5 7 | (-) 594 | -0.024962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024750
*******************************************************************************
--------------------------
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 1.0256879195 27.9103880578
2 1.3287927959 36.1582913052
3 1.5725678053 42.7917467455
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.852703762675276
@@ 7 2 -196.549598886283775
@@ 7 3 -196.305823876933772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7277 %
Double Excitation Contribution : 2.2723 %
||T1||/||T2|| : 6.5580
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 | | 0.981973 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.031594 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.035297 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033313 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.040094 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.057037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197715
Printed all double excitations greater than 0.030149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8837 %
Double Excitation Contribution : 2.1163 %
||T1||/||T2|| : 6.8009
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 | | 0.976896 |
+-----------------------------------------------------------------------------+
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.029132 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.032791 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.041846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197872
Printed all double excitations greater than 0.029095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7930 %
Double Excitation Contribution : 5.2070 %
||T1||/||T2|| : 4.2667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.961043 |
+-----------------------------------------------------------------------------+
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.048392 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.110755 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.067618 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.057481 |
| 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.050410 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.066899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194723
Printed all double excitations greater than 0.045638
*******************************************************************************
--------------------------
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 1.0175885329 27.6899925357
2 1.2731312811 34.6436644410
3 1.5488354651 42.1459569180
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.860803149329939
@@ 7 2 -196.605260401059979
@@ 7 3 -196.329556217138219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4132 %
Double Excitation Contribution (+/-): 0.1251 % / 0.4617 %
||T1||/||T2|| : 13.0162
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 | | 0.991174 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017663 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.015925 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.020677 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.024264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.015320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3748 %
Double Excitation Contribution (+/-): 0.1664 % / 0.4588 %
||T1||/||T2|| : 12.6071
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 | | 0.969021 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.019660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.015814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.1460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4686 %
Double Excitation Contribution (+/-): 0.3188 % / 1.2126 %
||T1||/||T2|| : 8.0187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.961977 |
+-----------------------------------------------------------------------------+
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.026657 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.051558 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.034918 |
| 5 1 3 1 | 3 3 1 2 | 8 8 | (-) 825 | -0.024962 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.032052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024750
*******************************************************************************
--------------------------
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 1.0576780275 28.7808831765
2 1.0586496921 28.8073235166
3 2.0249186324 55.1008389014
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.820713654713359
@@ 8 2 -196.819741990065381
@@ 8 3 -195.853473049758605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.7809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4309 %
Double Excitation Contribution : 1.5691 %
||T1||/||T2|| : 7.9202
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 | | -0.700219 |
| 3 6 | 1 1 | 8 | | 0.700219 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.027005 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.027005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3808 %
Double Excitation Contribution : 1.6192 %
||T1||/||T2|| : 7.7948
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 | | 0.700323 |
| 3 6 | 1 1 | 8 | | 0.700323 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.027418 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.027418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198374
Printed all double excitations greater than 0.025449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 55.1008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1710 %
Double Excitation Contribution : 99.8290 %
||T1||/||T2|| : 0.0414
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 | | -0.016952 |
| 3 6 | 1 1 | 8 | | 0.016952 |
| 6 3 | 1 1 | 5 | | 0.023723 |
| 7 2 | 1 1 | 3 | | -0.023712 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.695530 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.695549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.008269
Printed all double excitations greater than 0.199829
*******************************************************************************
--------------------------
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 1.0232246912 27.8433602052
2 1.0592115530 28.8226125270
3 2.0020289551 54.4779790978
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.855166991009838
@@ 8 2 -196.819180129252487
@@ 8 3 -195.876362727064162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5275 %
Double Excitation Contribution (+/-): 0.1164 % / 0.3561 %
||T1||/||T2|| : 14.5134
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 | | 0.702998 |
| 3 6 | 1 1 | 8 | | 0.702998 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004288 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004288 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004247 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005855 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.005855 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003272 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003970 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003272 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003970 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004247 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008663 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008663 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.005580 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.005613 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.005580 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.005613 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008091 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006033 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003628 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003734 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004189 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006033 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008091 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003734 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006630 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006630 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003468 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003468 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.007458 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004741 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004451 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005123 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004741 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.007458 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.004886 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.003851 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.003851 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.009503 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.004886 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007327 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005500 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005888 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005430 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007327 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005500 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005888 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005123 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004057 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004057 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003645 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.008678 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005275 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004881 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005570 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002835 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004645 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003104 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005495 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.005835 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005385 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.004413 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004194 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003793 |
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.002973 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003148 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | (-) 563 | -0.002756 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003342 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003576 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003333 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003709 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003824 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003926 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003043 |
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002788 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.002974 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003516 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005194 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004132 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003375 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003645 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.008678 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005275 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005570 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002835 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004645 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004881 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.005835 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005385 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004413 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004194 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003104 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005495 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003793 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003342 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003576 |
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.002973 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003148 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | (-) 943 | 0.002756 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003333 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003824 |
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002788 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003926 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003709 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003043 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.002974 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.003516 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004132 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003375 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004189 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003628 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.002815 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013508 |
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002815 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007997 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005430 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.009503 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009646 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003343 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006241 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004451 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005475 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003728 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003130 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007577 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003774 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003343 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003728 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003130 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007577 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003774 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009646 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006241 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007997 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013508 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.005475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199527
Printed all double excitations greater than 0.002750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4710 %
Double Excitation Contribution (+/-): 0.1347 % / 0.3943 %
||T1||/||T2|| : 13.7122
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 | | -0.703894 |
| 3 6 | 1 1 | 8 | | 0.703894 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004346 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.004346 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | -0.004307 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005913 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005913 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003436 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004195 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003436 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004195 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004307 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008799 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.008799 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.005801 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.005898 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.005801 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.005898 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008354 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006173 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003583 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.003866 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004349 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006173 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008354 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003866 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006906 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006906 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003726 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003726 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | 0.003366 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009616 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.005567 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.005285 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005654 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | -0.003366 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005567 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.009616 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.003790 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.004988 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.003790 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010013 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.004988 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007431 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005852 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005967 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005539 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.007431 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.005852 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.005967 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005654 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004269 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004269 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003630 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.008792 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.005417 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004858 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005626 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | -0.002958 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004858 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.004367 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.006253 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005626 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004739 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004367 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003834 |
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.002959 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003244 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003027 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003877 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003709 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003877 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.004813 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.004733 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.005862 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.004597 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.005688 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004189 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007397 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006274 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003630 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.008791 |
| 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | 0.003173 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005417 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005626 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002958 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004858 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004858 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006253 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005626 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004739 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004367 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004367 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | -0.003834 |
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | 0.002959 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.003244 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | -0.003027 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003709 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003877 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003877 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.004733 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.004189 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.004597 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006274 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004349 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.003583 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | 0.002958 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013811 |
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002958 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.010212 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005539 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010013 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009385 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003366 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006163 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.005285 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005416 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003771 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003139 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007640 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003790 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.003366 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003771 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | 0.003139 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.007640 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.003790 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.009385 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.006163 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.010212 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.013811 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.005416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.002909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 54.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1462 %
Double Excitation Contribution (+/-): 0.0957 % / 99.7581 %
||T1||/||T2|| : 0.0383
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 | | 0.008995 |
| 3 6 | 1 1 | 8 | | 0.009006 |
| 6 3 | 1 1 | 5 | | -0.025472 |
| 7 2 | 1 1 | 3 | | -0.025479 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.693136 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.693317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.007647
Printed all double excitations greater than 0.199854
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 : -197.8783916822052618
Iter. 1: Coupled cluster CC3 energy : -197.8818881277920525
Iter. 2: Coupled cluster CC3 energy : -197.8817669489020830
Iter. 3: Coupled cluster CC3 energy : -197.8817956168351770
Iter. 4: Coupled cluster CC3 energy : -197.8817979930238096
Iter. 5: Coupled cluster CC3 energy : -197.8817975741590089
Iter. 6: Coupled cluster CC3 energy : -197.8817975972512500
Iter. 7: Coupled cluster CC3 energy : -197.8817976023699146
CC3 energy converged to within 0.10D-07 is -197.881797602370
Final 2-norm of the CC vector function: 2.73338229D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.5350174189
Total RSTAR energy: -197.8783916822
Total CC3 energy: -197.8817976024
+--------------------------------------------+
! 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= 1.631509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3597429809 37.0004886789
2 1.4892504310 40.5245656627
3 1.6251667045 44.2230356009
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.522054621512979
@@ 1 2 -196.392547171372883
@@ 1 3 -196.256630897888869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.0005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4481 %
Double Excitation Contribution : 1.5519 %
||T1||/||T2|| : 7.9647
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 | | 0.697485 |
| 7 7 | 1 1 | 23 | | -0.697485 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.027875 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.027875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.5246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3337 %
Double Excitation Contribution : 3.6663 %
||T1||/||T2|| : 5.1259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.280048 |
| 5 5 | 1 1 | 15 | | 0.451828 |
| 6 6 | 1 1 | 21 | | 0.569167 |
| 7 7 | 1 1 | 23 | | 0.569167 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.066572 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.066572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196299
Printed all double excitations greater than 0.038295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.2230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8053 %
Double Excitation Contribution : 12.1947 %
||T1||/||T2|| : 2.6833
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 | | -0.239463 |
| 3 3 | 1 1 | 13 | | -0.239463 |
| 5 5 | 1 1 | 15 | | 0.742750 |
| 6 6 | 1 1 | 21 | | -0.318581 |
| 7 7 | 1 1 | 23 | | -0.318581 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.191959 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.191959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.187409
Printed all double excitations greater than 0.069842
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= 1.625167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.359741 37.000427
2 1.489252 40.524596
3 1.625199 44.223917
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.256598516867143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.0004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4481 %
Double Excitation Contribution : 1.5519 %
||T1||/||T2|| : 7.9647
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 | | 0.697485 |
| 7 7 | 1 1 | 23 | | -0.697485 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.027875 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.027875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.5246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3358 %
Double Excitation Contribution : 3.6642 %
||T1||/||T2|| : 5.1275
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 | | 0.280055 |
| 5 5 | 1 1 | 15 | | 0.451822 |
| 6 6 | 1 1 | 21 | | 0.569176 |
| 7 7 | 1 1 | 23 | | 0.569176 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.066502 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.066502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196302
Printed all double excitations greater than 0.038284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.2239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8366 %
Double Excitation Contribution : 12.1634 %
||T1||/||T2|| : 2.6873
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 | | -0.239497 |
| 3 3 | 1 1 | 13 | | -0.239497 |
| 5 5 | 1 1 | 15 | | 0.742973 |
| 6 6 | 1 1 | 21 | | -0.318531 |
| 7 7 | 1 1 | 23 | | -0.318531 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.191593 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.191593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.187442
Printed all double excitations greater than 0.069752
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= 1.489252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.359713 36.999673
2 1.489323 40.526537
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -196.392474713847150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4512 %
Double Excitation Contribution : 1.5488 %
||T1||/||T2|| : 7.9727
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 | | 0.697499 |
| 7 7 | 1 1 | 23 | | -0.697499 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.027839 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.027839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.5265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3873 %
Double Excitation Contribution : 3.6127 %
||T1||/||T2|| : 5.1653
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 | | 0.280517 |
| 5 5 | 1 1 | 15 | | 0.451825 |
| 6 6 | 1 1 | 21 | | 0.569257 |
| 7 7 | 1 1 | 23 | | 0.569257 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.065021 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.065021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196354
Printed all double excitations greater than 0.038014
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.359713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.359690 36.999048
Converged root to diff. 0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.522107581632298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.9990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4543 %
Double Excitation Contribution : 1.5457 %
||T1||/||T2|| : 7.9809
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 | | 0.697512 |
| 7 7 | 1 1 | 23 | | -0.697512 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.027807 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.027807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024865
--------------------------
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= 1.520479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2411583427 33.7736365286
2 1.3073262698 35.5741574153
3 1.5250492921 41.4987022261
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.640639259668973
@@ 1 2 -196.574471332571250
@@ 1 3 -196.356748310283706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.7736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6645 %
Double Excitation Contribution (+/-): 0.1357 % / 0.1998 %
||T1||/||T2|| : 17.2364
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 | | 0.666908 |
| 7 7 | 1 1 | 23 | | 0.666908 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.199664
Printed all double excitations greater than 0.011584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5438 %
Double Excitation Contribution (+/-): 0.1114 % / 0.3448 %
||T1||/||T2|| : 14.7721
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 | | -0.694427 |
| 7 7 | 1 1 | 23 | | 0.694427 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199543
Printed all double excitations greater than 0.013508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0763 %
Double Excitation Contribution (+/-): 0.2109 % / 0.7128 %
||T1||/||T2|| : 10.3567
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 | | 0.503119 |
| 5 5 | 1 1 | 15 | | 0.818538 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.021707 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.021707 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.021054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019222
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= 1.525049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.241161 33.773703
2 1.307328 35.574213
3 1.525057 41.498918
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.356740394512883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.7737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6645 %
Double Excitation Contribution (+/-): 0.1357 % / 0.1998 %
||T1||/||T2|| : 17.2364
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 | | 0.666908 |
| 7 7 | 1 1 | 23 | | 0.666908 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.199664
Printed all double excitations greater than 0.011584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5438 %
Double Excitation Contribution (+/-): 0.1114 % / 0.3448 %
||T1||/||T2|| : 14.7721
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 | | -0.694427 |
| 7 7 | 1 1 | 23 | | 0.694427 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199543
Printed all double excitations greater than 0.013508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0763 %
Double Excitation Contribution (+/-): 0.2109 % / 0.7128 %
||T1||/||T2|| : 10.3567
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 | | 0.503119 |
| 5 5 | 1 1 | 15 | | 0.818539 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.021707 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.021707 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.021054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019222
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= 1.307328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.241086 33.771659
2 1.307283 35.572993
Converged root to diff. 0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -196.574514135942991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.7717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6653 %
Double Excitation Contribution (+/-): 0.1354 % / 0.1993 %
||T1||/||T2|| : 17.2562
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 | | 0.666914 |
| 7 7 | 1 1 | 23 | | 0.666914 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.199665
Printed all double excitations greater than 0.011571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5449 %
Double Excitation Contribution (+/-): 0.1111 % / 0.3440 %
||T1||/||T2|| : 14.7889
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 | | -0.694437 |
| 7 7 | 1 1 | 23 | | 0.694437 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.013493
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.241086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.241054 33.770797
Converged root to diff. 0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.640743596950813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.7708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6653 %
Double Excitation Contribution (+/-): 0.1354 % / 0.1993 %
||T1||/||T2|| : 17.2562
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 | | 0.666914 |
| 7 7 | 1 1 | 23 | | 0.666914 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.199665
Printed all double excitations greater than 0.011571
*******************************************************************************
--------------------------
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= 1.707319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7940052646 21.6059823196
2 1.5736405031 42.8209363391
3 1.7085092848 46.4909025749
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.087792337775255
@@ 2 2 -196.308157099235615
@@ 2 3 -196.173288317572172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2971 %
Double Excitation Contribution : 2.7029 %
||T1||/||T2|| : 5.9998
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 | | 0.983739 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.035778 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.061915 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.050657 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035757 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.062665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.032881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4834 %
Double Excitation Contribution : 2.5166 %
||T1||/||T2|| : 6.2238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.966576 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.055076 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.036319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197467
Printed all double excitations greater than 0.031728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6376 %
Double Excitation Contribution : 2.3624 %
||T1||/||T2|| : 6.4289
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 | | 0.967748 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.033989 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.043122 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.031595 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.032739 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.052254 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.033442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030740
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= 1.708509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.794008 21.606057
2 1.573640 42.820922
3 1.708510 46.490918
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.173287757638576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2971 %
Double Excitation Contribution : 2.7029 %
||T1||/||T2|| : 5.9998
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 | | 0.983739 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.035778 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.061915 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.050657 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035757 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.062665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.032881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4834 %
Double Excitation Contribution : 2.5166 %
||T1||/||T2|| : 6.2238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.966576 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.055076 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.036319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197467
Printed all double excitations greater than 0.031728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6376 %
Double Excitation Contribution : 2.3624 %
||T1||/||T2|| : 6.4289
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 | | 0.967748 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.033989 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.043122 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.031595 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.032739 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.052254 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.033442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030740
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= 1.573640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.793739 21.598727
2 1.573711 42.822861
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.308086380713036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3080 %
Double Excitation Contribution : 2.6920 %
||T1||/||T2|| : 6.0122
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 | | 0.983798 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.035667 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.061738 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.050479 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035684 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.062469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.032815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.8229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4923 %
Double Excitation Contribution : 2.5077 %
||T1||/||T2|| : 6.2352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.966618 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.054777 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.036110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.031671
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.793739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.792522 21.565619
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.792522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.792520 21.565571
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 -197.089277437536907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3592 %
Double Excitation Contribution : 2.6408 %
||T1||/||T2|| : 6.0719
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 | | 0.984076 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.035146 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.060898 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.049636 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035339 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.061548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197342
Printed all double excitations greater than 0.032501
*******************************************************************************
--------------------------
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= 1.671550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7530943952 20.4927409355
2 1.5083895519 41.0453676348
3 1.6728432153 45.5203794541
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.128703207119969
@@ 2 2 -196.373408050477735
@@ 2 3 -196.208954387088511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2187 %
Double Excitation Contribution (+/-): 0.1987 % / 0.5826 %
||T1||/||T2|| : 11.2692
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 | | 0.989666 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.031973 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.022368 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2245 %
Double Excitation Contribution (+/-): 0.1765 % / 0.5990 %
||T1||/||T2|| : 11.3113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.979097 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.020791 |
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.021026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3450 %
Double Excitation Contribution (+/-): 0.1354 % / 0.5196 %
||T1||/||T2|| : 12.3156
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 | | 0.966200 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.017094 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.022195 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.016455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.016186
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= 1.672843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.753098 20.492840
2 1.508389 41.045362
3 1.672844 45.520403
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.208953503671211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2187 %
Double Excitation Contribution (+/-): 0.1987 % / 0.5826 %
||T1||/||T2|| : 11.2692
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 | | 0.989666 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.031973 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.022368 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2245 %
Double Excitation Contribution (+/-): 0.1765 % / 0.5990 %
||T1||/||T2|| : 11.3113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.979097 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.020791 |
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.021026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3450 %
Double Excitation Contribution (+/-): 0.1354 % / 0.5196 %
||T1||/||T2|| : 12.3156
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 | | 0.966200 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.017094 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.022195 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.016455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.016186
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= 1.508389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.752771 20.483934
2 1.508477 41.047756
Converged root to diff. -0.000088 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.373320286298735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2223 %
Double Excitation Contribution (+/-): 0.1977 % / 0.5800 %
||T1||/||T2|| : 11.2954
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 | | 0.989694 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.031867 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.022264 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.024949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2271 %
Double Excitation Contribution (+/-): 0.1759 % / 0.5969 %
||T1||/||T2|| : 11.3310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.979128 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.020667 |
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.021001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017582
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.752771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751597 20.451995
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.751597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751595 20.451938
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.130202703923146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2360 %
Double Excitation Contribution (+/-): 0.1943 % / 0.5698 %
||T1||/||T2|| : 11.3967
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 | | 0.989799 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.031443 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.021877 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.024574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017482
*******************************************************************************
--------------------------
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= 1.707319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7940052646 21.6059823196
2 1.5736405031 42.8209363391
3 1.7085092848 46.4909025749
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.087792337775284
@@ 3 2 -196.308157099235615
@@ 3 3 -196.173288317572201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2971 %
Double Excitation Contribution : 2.7029 %
||T1||/||T2|| : 5.9998
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 | | 0.983739 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035757 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.062665 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.050657 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.061915 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.035778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.032881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4834 %
Double Excitation Contribution : 2.5166 %
||T1||/||T2|| : 6.2238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.966576 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.036319 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.055076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197467
Printed all double excitations greater than 0.031728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6376 %
Double Excitation Contribution : 2.3624 %
||T1||/||T2|| : 6.4289
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 | | 0.967748 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.033989 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.043122 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.031595 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033442 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.052254 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.032739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030740
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= 1.708509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.794008 21.606057
2 1.573640 42.820922
3 1.708510 46.490918
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.173287757638576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2971 %
Double Excitation Contribution : 2.7029 %
||T1||/||T2|| : 5.9998
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 | | 0.983739 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035757 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.062665 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.050657 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.061915 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.035778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.032881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4834 %
Double Excitation Contribution : 2.5166 %
||T1||/||T2|| : 6.2238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.966576 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.036319 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.055076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197467
Printed all double excitations greater than 0.031728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6376 %
Double Excitation Contribution : 2.3624 %
||T1||/||T2|| : 6.4289
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 | | 0.967748 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.033989 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.043122 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.031595 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033442 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.052254 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.032739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030740
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= 1.573640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.793739 21.598727
2 1.573711 42.822861
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.308086380713036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3080 %
Double Excitation Contribution : 2.6920 %
||T1||/||T2|| : 6.0122
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 | | 0.983798 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035684 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.062469 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.050479 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.061738 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.035667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.032815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.8229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4923 %
Double Excitation Contribution : 2.5077 %
||T1||/||T2|| : 6.2352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.966618 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.036110 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.054777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.031671
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.793739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.792522 21.565619
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.792522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.792520 21.565571
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 -197.089277437536907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3592 %
Double Excitation Contribution : 2.6408 %
||T1||/||T2|| : 6.0719
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 | | 0.984076 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035339 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.061548 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.049636 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.060898 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.035146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197342
Printed all double excitations greater than 0.032501
*******************************************************************************
--------------------------
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= 1.671550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7530943952 20.4927409355
2 1.5083895519 41.0453676348
3 1.6728432153 45.5203794541
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.128703207119969
@@ 3 2 -196.373408050477735
@@ 3 3 -196.208954387088511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2187 %
Double Excitation Contribution (+/-): 0.1987 % / 0.5826 %
||T1||/||T2|| : 11.2692
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 | | 0.989666 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025046 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.031973 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.022368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2245 %
Double Excitation Contribution (+/-): 0.1765 % / 0.5990 %
||T1||/||T2|| : 11.3113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.979097 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.020791 |
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.021026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3450 %
Double Excitation Contribution (+/-): 0.1354 % / 0.5196 %
||T1||/||T2|| : 12.3156
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 | | 0.966200 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.017094 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016455 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.022195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.016186
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= 1.672843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.753098 20.492840
2 1.508389 41.045362
3 1.672844 45.520403
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.208953503671211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2187 %
Double Excitation Contribution (+/-): 0.1987 % / 0.5826 %
||T1||/||T2|| : 11.2692
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 | | 0.989666 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025046 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.031973 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.022368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2245 %
Double Excitation Contribution (+/-): 0.1765 % / 0.5990 %
||T1||/||T2|| : 11.3113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.979097 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.020791 |
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.021026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3450 %
Double Excitation Contribution (+/-): 0.1354 % / 0.5196 %
||T1||/||T2|| : 12.3156
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 | | 0.966200 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.017094 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016455 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.022195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.016186
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= 1.508389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.752771 20.483934
2 1.508477 41.047756
Converged root to diff. -0.000088 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.373320286298735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2223 %
Double Excitation Contribution (+/-): 0.1977 % / 0.5800 %
||T1||/||T2|| : 11.2954
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 | | 0.989694 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.024949 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.031867 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.022264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2271 %
Double Excitation Contribution (+/-): 0.1759 % / 0.5969 %
||T1||/||T2|| : 11.3310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.979128 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.020667 |
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.021001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017582
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.752771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751597 20.451995
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.751597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751595 20.451938
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.130202703923175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2360 %
Double Excitation Contribution (+/-): 0.1943 % / 0.5698 %
||T1||/||T2|| : 11.3967
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 | | 0.989799 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.024574 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.031443 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.021877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017482
*******************************************************************************
--------------------------
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= 1.833304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3478888747 36.6779220423
2 1.3597894868 37.0017541705
3 1.6746410861 45.5693020071
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.533908727653085
@@ 4 2 -196.522008115549369
@@ 4 3 -196.207156516290667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4005 %
Double Excitation Contribution : 1.5995 %
||T1||/||T2|| : 7.8433
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 | | 0.695375 |
| 7 6 | 1 1 | 8 | | -0.695375 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010895 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006178 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005636 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005495 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009913 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005351 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009913 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005443 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005443 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006897 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006897 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010895 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005351 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009913 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009913 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.012226 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011703 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011703 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006178 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005636 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005495 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005443 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005443 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006897 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006897 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011703 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.012226 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011703 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007329 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007329 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.008139 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007329 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007329 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.008139 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.008139 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.008139 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006207 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.005634 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.005634 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006213 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006207 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006213 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007714 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024199 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.015898 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024199 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006207 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.011837 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014364 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.008421 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.005666 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007714 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012296 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005634 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007714 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006207 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008421 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005666 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012296 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005634 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007714 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024199 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.011837 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015898 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024199 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014364 |
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.005101 |
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.005101 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007866 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006452 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.006452 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.006512 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007628 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.007628 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007866 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005445 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.006452 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.007628 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.006512 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006452 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007628 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005445 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008340 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008340 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008340 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008340 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013313 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.008285 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.014699 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011828 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.016891 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011376 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008094 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014331 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.017078 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014142 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.017078 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014331 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.008285 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.014142 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011376 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008094 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014331 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.014699 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011828 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.016891 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013313 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014331 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.005755 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008597 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008213 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.007231 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.011339 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.005834 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.006514 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006597 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005755 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.013937 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008597 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.007231 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009279 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.006514 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.013937 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006597 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.007231 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.011339 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.005834 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.007231 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008213 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.005059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1839 %
Double Excitation Contribution : 1.8161 %
||T1||/||T2|| : 7.3527
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 | | 0.696544 |
| 7 6 | 1 1 | 8 | | 0.696544 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.031385 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.031385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198176
Printed all double excitations greater than 0.026953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0563 %
Double Excitation Contribution : 99.9437 %
||T1||/||T2|| : 0.0237
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 | | -0.006781 |
| 3 2 | 1 1 | 3 | | -0.006781 |
| 6 7 | 1 1 | 10 | | 0.015140 |
| 7 6 | 1 1 | 8 | | 0.015140 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.953331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.004746
Printed all double excitations greater than 0.199944
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= 1.674641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.347849 36.676848
2 1.359752 37.000741
3 1.682374 45.779729
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= 1.682374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.347852 36.676919
2 1.359755 37.000808
3 1.682014 45.769921
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= 1.682014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.347852 36.676916
2 1.359755 37.000805
3 1.682031 45.770380
Converged root to diff. -0.000017 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.199767035782116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.6769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4035 %
Double Excitation Contribution : 1.5965 %
||T1||/||T2|| : 7.8510
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 | | 0.695392 |
| 7 6 | 1 1 | 8 | | -0.695392 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010892 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006161 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005632 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005494 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009911 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005343 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009911 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005440 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005440 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006896 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006896 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010892 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005343 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009911 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009911 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.012206 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011701 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011701 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006161 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005632 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005494 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005440 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005440 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006896 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006896 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011701 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.012206 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011701 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007325 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007325 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.008138 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007325 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007325 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.008138 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.008138 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.008138 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006205 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.005632 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.005632 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006223 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006205 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006223 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007711 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024162 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.015883 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024162 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006205 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.011824 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014341 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.008416 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.005667 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007711 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012282 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005632 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007711 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006205 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008416 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005667 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012282 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005632 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007711 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024162 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.011824 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015883 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024162 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014341 |
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.005102 |
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.005102 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007863 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006450 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.006450 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.006507 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007625 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.007625 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007863 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005444 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.006450 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.007625 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.006507 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006450 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007625 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005444 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008334 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008334 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008334 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008334 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013301 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.008278 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.014677 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011824 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.016881 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011372 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008094 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014317 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.017056 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014138 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.017056 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014317 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.008278 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.014138 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011372 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008094 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014317 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.014677 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011824 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.016881 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013301 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014317 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.005740 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008593 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008180 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.007175 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.011333 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.005802 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.006501 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006576 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005740 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.013920 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008593 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.007175 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009275 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.006501 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.013920 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006576 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.007175 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.011333 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.005802 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.007175 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008180 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198397
Printed all double excitations greater than 0.005054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1894 %
Double Excitation Contribution : 1.8106 %
||T1||/||T2|| : 7.3642
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 | | 0.696567 |
| 7 6 | 1 1 | 8 | | 0.696567 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.031346 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.031346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.7704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0573 %
Double Excitation Contribution : 99.9427 %
||T1||/||T2|| : 0.0239
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 | | -0.006975 |
| 3 2 | 1 1 | 3 | | -0.006975 |
| 6 7 | 1 1 | 10 | | 0.015211 |
| 7 6 | 1 1 | 8 | | 0.015211 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.952557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.004788
Printed all double excitations greater than 0.199943
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= 1.359755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.347783 36.675036
2 1.359690 36.999053
Converged root to diff. 0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.522107400107672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.6750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4091 %
Double Excitation Contribution : 1.5909 %
||T1||/||T2|| : 7.8650
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 | | 0.695420 |
| 7 6 | 1 1 | 8 | | -0.695420 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010887 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006140 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005625 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005492 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009906 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005329 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009906 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005435 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005435 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006894 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006894 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010887 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005329 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009906 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009906 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.012171 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011696 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011696 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006140 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005625 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005492 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005435 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005435 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006894 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006894 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011696 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.012171 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011696 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007317 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007317 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.008135 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007317 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007317 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.008135 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.008135 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.008135 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006201 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.005627 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.005627 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006239 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006201 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006239 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007707 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024098 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.015858 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024098 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006201 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.011804 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014300 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.008406 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.005669 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007707 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012256 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005627 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007707 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006201 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008406 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005669 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012256 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005627 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007707 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024098 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.011804 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015858 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024098 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014300 |
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.005102 |
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.005102 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007858 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006447 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.006447 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.006496 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007619 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.007619 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007858 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005441 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.006447 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.007619 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.006496 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006447 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007619 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005441 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008324 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008324 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008324 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008324 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013279 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.008265 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.014637 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011815 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.016860 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011363 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008092 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014293 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.017015 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014129 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.017015 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014293 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.008265 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.014129 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011363 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008092 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014293 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.014637 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011815 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.016860 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013279 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014293 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.005712 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008585 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008120 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.007061 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.011324 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.005742 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.006482 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006536 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005712 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.013887 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008585 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.007061 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009268 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.006482 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.013887 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006536 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.007061 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.011324 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.005742 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.007061 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008120 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.005045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1995 %
Double Excitation Contribution : 1.8005 %
||T1||/||T2|| : 7.3852
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 | | 0.696609 |
| 7 6 | 1 1 | 8 | | 0.696609 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.031270 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.031270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198191
Printed all double excitations greater than 0.026836
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.347783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.347779 36.674944
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.534018179627736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.6749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4091 %
Double Excitation Contribution : 1.5909 %
||T1||/||T2|| : 7.8650
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 | | 0.695420 |
| 7 6 | 1 1 | 8 | | -0.695420 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010887 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006140 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005625 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005492 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009906 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005329 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009906 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005435 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005435 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006894 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006894 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010887 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005329 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009906 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009906 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.012171 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011696 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011696 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006140 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005625 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005492 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005435 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005435 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006894 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006894 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011696 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.012171 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011696 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007317 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007317 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.008135 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007317 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007317 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.008135 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.008135 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.008135 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006201 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.005627 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.005627 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006239 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006201 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006239 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007707 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024098 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.015858 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024098 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006201 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.011804 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014300 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.008406 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.005669 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007707 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012256 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005627 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007707 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006201 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008406 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005669 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012256 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005627 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007707 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024098 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.011804 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015858 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024098 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014300 |
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.005102 |
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.005102 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007858 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006447 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.006447 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.006496 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007619 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.007619 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007858 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005441 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.006447 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.007619 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.006496 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006447 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007619 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005441 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008324 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008324 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008324 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008324 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013279 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.008265 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.014637 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011815 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.016860 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011363 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008092 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014293 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.017015 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014129 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.017015 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014293 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.008265 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.014129 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011363 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008092 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014293 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.014637 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011815 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.016860 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013279 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014293 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.005712 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008585 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008120 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.007061 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.011324 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.005742 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.006482 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006536 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005712 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.013887 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008585 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.007061 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009268 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.006482 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.013887 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006536 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.007061 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.011324 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.005742 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.007061 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008120 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.005045
*******************************************************************************
--------------------------
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= 1.811650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3074002125 35.5761694982
2 1.3478159651 36.6759380695
3 1.6223206166 44.1455896095
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.574397389881852
@@ 4 2 -196.533981637311996
@@ 4 3 -196.259476985788837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5422 %
Double Excitation Contribution (+/-): 0.1118 % / 0.3460 %
||T1||/||T2|| : 14.7459
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 | | 0.694414 |
| 7 6 | 1 1 | 8 | | 0.694414 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005295 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002886 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.002961 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003012 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006113 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002753 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002862 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004960 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002719 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005210 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002847 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004603 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002736 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003068 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003503 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005295 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002719 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005210 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002847 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004603 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002862 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004960 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005482 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004810 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003893 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005797 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002886 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002961 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003012 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006113 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002753 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002736 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003503 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003068 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005797 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005482 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004810 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003893 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003627 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003627 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004051 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003819 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004051 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005120 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.002766 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005052 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.002766 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005120 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005052 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012335 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007876 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006176 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007321 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003087 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008688 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005330 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007414 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002732 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004354 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003654 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002941 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003040 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006357 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002806 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003836 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003087 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002732 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004354 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003654 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002941 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003040 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006357 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002806 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003836 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007321 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008688 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005330 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007876 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012335 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006176 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007414 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003843 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003188 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003815 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003843 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002765 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003188 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003815 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002765 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004110 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003399 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004110 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006600 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.004053 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006476 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005612 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008349 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008244 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003302 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005452 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003966 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004641 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009193 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007195 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.009193 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007079 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004053 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007195 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003302 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005452 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003966 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007079 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006476 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005612 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008349 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008244 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006600 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004641 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003945 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003366 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003667 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003532 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005236 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005263 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.003528 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003789 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006016 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003945 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003706 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.003528 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006016 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003789 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003667 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005236 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005263 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003366 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003706 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199542
Printed all double excitations greater than 0.002706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.6759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4324 %
Double Excitation Contribution (+/-): 0.1274 % / 0.4402 %
||T1||/||T2|| : 13.2359
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 | | -0.699042 |
| 7 6 | 1 1 | 8 | | 0.699042 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.016028 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.016028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.1456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2869 %
Double Excitation Contribution (+/-): 0.3142 % / 99.3988 %
||T1||/||T2|| : 0.0536
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 | | 0.012722 |
| 3 2 | 1 1 | 3 | | -0.012722 |
| 6 7 | 1 1 | 10 | | -0.035319 |
| 7 6 | 1 1 | 8 | | 0.035319 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.952768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.010713
Printed all double excitations greater than 0.199713
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= 1.622321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.307354 35.574916
2 1.347766 36.674567
3 1.631885 44.405836
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= 1.631885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.307359 35.575037
2 1.347770 36.674699
3 1.631426 44.393370
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= 1.631426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.307358 35.575031
2 1.347770 36.674693
3 1.631448 44.393968
Converged root to diff. -0.000022 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.250349235455246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.5750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5432 %
Double Excitation Contribution (+/-): 0.1115 % / 0.3453 %
||T1||/||T2|| : 14.7625
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 | | 0.694424 |
| 7 6 | 1 1 | 8 | | 0.694424 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005292 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002885 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.002958 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003011 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006102 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002752 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002860 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004958 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002715 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005202 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002845 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004600 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002735 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003066 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003501 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005292 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002715 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005202 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002845 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004600 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002860 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004958 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005470 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004805 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003892 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005795 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002885 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002958 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003011 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006102 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002752 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002735 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003501 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003066 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005795 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005470 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004805 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003892 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003625 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003625 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004050 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003816 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004050 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005110 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.002753 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005045 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.002753 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005110 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005045 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012317 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007869 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006172 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007312 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003086 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008666 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005323 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007403 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002731 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004351 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003649 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002942 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003036 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006351 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002805 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003835 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003086 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002731 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004351 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003649 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002942 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003036 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006351 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002805 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003835 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007312 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008666 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005323 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007869 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012317 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006172 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007403 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003841 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003187 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003814 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003841 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002764 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003187 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003814 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002764 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004107 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003397 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004107 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006593 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.004048 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006464 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005606 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008341 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008237 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003298 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005447 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003965 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004633 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009179 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007189 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.009179 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007071 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004048 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007189 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003298 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005447 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003965 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007071 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006464 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005606 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008341 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008237 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006593 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004633 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003941 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003351 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003653 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003530 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005232 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005247 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.003523 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003779 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006006 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003941 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003703 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.003523 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006006 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003779 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003653 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005232 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005247 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003351 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003703 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199543
Printed all double excitations greater than 0.002703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.6747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4346 %
Double Excitation Contribution (+/-): 0.1270 % / 0.4384 %
||T1||/||T2|| : 13.2616
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 | | -0.699055 |
| 7 6 | 1 1 | 8 | | 0.699055 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.016010 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.016010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.3940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2905 %
Double Excitation Contribution (+/-): 0.3184 % / 99.3911 %
||T1||/||T2|| : 0.0540
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 | | 0.012996 |
| 3 2 | 1 1 | 3 | | -0.012996 |
| 6 7 | 1 1 | 10 | | -0.035463 |
| 7 6 | 1 1 | 8 | | 0.035463 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.951809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.010780
Printed all double excitations greater than 0.199709
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= 1.347770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.307288 35.573128
2 1.347697 36.672704
Converged root to diff. 0.000073 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.534100470836762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.5731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5447 %
Double Excitation Contribution (+/-): 0.1112 % / 0.3441 %
||T1||/||T2|| : 14.7867
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 | | 0.694435 |
| 7 6 | 1 1 | 8 | | 0.694435 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005290 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002882 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.002959 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003009 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006089 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002751 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002860 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004956 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002709 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005194 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002844 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004598 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002732 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003065 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003500 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005290 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002709 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005194 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002844 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004598 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002860 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004956 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005446 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004796 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003891 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005793 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002882 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002959 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003009 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006089 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002751 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002732 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003500 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003065 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005793 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005446 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004796 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003891 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003621 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003621 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004049 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003816 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004049 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005092 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.002733 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005043 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.002733 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005092 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005043 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012280 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007857 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006171 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007291 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003084 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008632 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005315 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007383 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002729 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004346 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003640 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002942 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003030 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006340 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002803 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003833 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003084 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002729 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004346 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003640 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002942 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003030 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006340 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002803 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003833 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007291 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008632 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005315 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007857 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012280 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006171 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007383 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003840 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003186 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003812 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003840 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002763 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003186 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003812 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002763 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004102 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003394 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004102 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006585 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.004044 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006445 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005604 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008333 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008231 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003297 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005445 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003965 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004626 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009155 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007187 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.009155 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007063 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004044 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007187 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003297 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005445 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003965 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007063 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006445 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005604 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008333 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008231 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006585 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004626 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003940 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003326 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003601 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003531 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005230 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005219 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.003509 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003763 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005995 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003940 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003704 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.003509 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005995 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003763 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003601 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005230 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005219 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003326 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003704 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.002699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4377 %
Double Excitation Contribution (+/-): 0.1266 % / 0.4357 %
||T1||/||T2|| : 13.2980
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 | | -0.699071 |
| 7 6 | 1 1 | 8 | | 0.699071 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.015961 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.015961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199437
Printed all double excitations greater than 0.014998
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.307288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.307272 35.572680
Converged root to diff. 0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.574525625713761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5447 %
Double Excitation Contribution (+/-): 0.1112 % / 0.3441 %
||T1||/||T2|| : 14.7867
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 | | 0.694435 |
| 7 6 | 1 1 | 8 | | 0.694435 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005290 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002882 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.002959 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003009 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006089 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002751 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002860 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004956 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002709 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005194 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002844 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004598 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002732 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003065 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003500 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005290 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002709 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005194 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002844 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004598 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002860 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004956 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005446 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004796 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003891 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005793 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002882 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002959 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003009 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006089 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002751 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002732 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003500 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003065 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005793 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005446 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004796 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003891 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003621 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003621 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004049 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003816 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004049 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005092 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.002733 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005043 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.002733 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005092 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005043 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012280 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007857 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006171 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007291 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003084 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008632 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005315 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007383 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002729 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004346 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003640 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002942 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003030 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006340 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002803 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003833 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003084 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002729 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004346 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003640 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002942 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003030 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006340 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002803 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003833 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007291 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008632 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005315 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007857 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012280 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006171 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007383 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003840 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003186 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003812 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003840 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002763 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003186 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003812 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002763 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004102 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003394 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004102 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006585 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.004044 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006445 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005604 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008333 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008231 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003297 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005445 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003965 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004626 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009155 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007187 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.009155 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007063 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004044 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007187 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003297 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005445 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003965 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007063 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006445 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005604 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008333 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008231 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006585 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004626 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003940 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003326 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003601 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003531 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005230 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005219 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.003509 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003763 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005995 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003940 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003704 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.003509 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005995 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003763 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003601 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005230 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005219 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003326 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003704 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.002699
*******************************************************************************
--------------------------
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= 1.413171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0597493286 28.8372461460
2 1.1499041044 31.2904823888
3 1.4194961790 38.6264559121
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.822048273798146
@@ 5 2 -196.731893497994150
@@ 5 3 -196.462301423341472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2806 %
Double Excitation Contribution : 1.7194 %
||T1||/||T2|| : 7.5604
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 | | 0.699901 |
| 3 7 | 1 1 | 24 | | -0.699901 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038950 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.038950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.026225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0975 %
Double Excitation Contribution : 1.9025 %
||T1||/||T2|| : 7.1807
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 | | 0.693295 |
| 3 7 | 1 1 | 24 | | 0.693295 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.039432 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.039432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.6265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9839 %
Double Excitation Contribution : 3.0161 %
||T1||/||T2|| : 5.6706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.972825 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.052916 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.058244 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.047240 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.047240 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.044846 |
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | -0.034902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196961
Printed all double excitations greater than 0.034734
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= 1.419496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.059752 28.837311
2 1.149906 31.290526
3 1.419509 38.626805
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.462288604188956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2806 %
Double Excitation Contribution : 1.7194 %
||T1||/||T2|| : 7.5604
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 | | 0.699901 |
| 3 7 | 1 1 | 24 | | -0.699901 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038950 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.038950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.026225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0975 %
Double Excitation Contribution : 1.9025 %
||T1||/||T2|| : 7.1807
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 | | 0.693295 |
| 3 7 | 1 1 | 24 | | 0.693295 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.039432 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.039432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9839 %
Double Excitation Contribution : 3.0161 %
||T1||/||T2|| : 5.6706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.972824 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.052916 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.058244 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.047240 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.047240 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.044846 |
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | -0.034902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196961
Printed all double excitations greater than 0.034734
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= 1.149906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.059682 28.835401
2 1.149870 31.289555
Converged root to diff. 0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -196.731927589663599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2859 %
Double Excitation Contribution : 1.7141 %
||T1||/||T2|| : 7.5724
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 | | 0.699922 |
| 3 7 | 1 1 | 24 | | -0.699922 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038884 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.038884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198279
Printed all double excitations greater than 0.026184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1033 %
Double Excitation Contribution : 1.8967 %
||T1||/||T2|| : 7.1919
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 | | 0.693307 |
| 3 7 | 1 1 | 24 | | 0.693307 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.039352 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.039352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198094
Printed all double excitations greater than 0.027544
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.059682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.059663 28.834887
Converged root to diff. 0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -196.822134962888072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2875 %
Double Excitation Contribution : 1.7125 %
||T1||/||T2|| : 7.5759
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 | | 0.699928 |
| 3 7 | 1 1 | 24 | | -0.699928 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038868 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.038868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026172
*******************************************************************************
--------------------------
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= 1.357528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9760065418 26.5584890008
2 1.0243807796 27.8748189711
3 1.3634565278 37.1015394306
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.905791060554634
@@ 5 2 -196.857416822764776
@@ 5 3 -196.518341074606298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5680 %
Double Excitation Contribution (+/-): 0.1214 % / 0.3106 %
||T1||/||T2|| : 15.1808
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 | | 0.697183 |
| 3 7 | 1 1 | 24 | | 0.697183 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016123 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199567
Printed all double excitations greater than 0.013146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4967 %
Double Excitation Contribution (+/-): 0.1249 % / 0.3783 %
||T1||/||T2|| : 14.0608
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 | | -0.702793 |
| 3 7 | 1 1 | 24 | | 0.702793 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016824 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.014188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.1015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1386 %
Double Excitation Contribution (+/-): 0.2652 % / 0.5962 %
||T1||/||T2|| : 10.7282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.970931 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.020748 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.021923 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.023868 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.021923 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.023868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018562
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= 1.363457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.976010 26.558586
2 1.024384 27.874907
3 1.363470 37.101899
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.518327858670915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5680 %
Double Excitation Contribution (+/-): 0.1214 % / 0.3106 %
||T1||/||T2|| : 15.1808
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 | | 0.697183 |
| 3 7 | 1 1 | 24 | | 0.697183 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016123 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199567
Printed all double excitations greater than 0.013146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4967 %
Double Excitation Contribution (+/-): 0.1249 % / 0.3783 %
||T1||/||T2|| : 14.0608
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 | | -0.702793 |
| 3 7 | 1 1 | 24 | | 0.702793 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016824 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.014188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1386 %
Double Excitation Contribution (+/-): 0.2652 % / 0.5962 %
||T1||/||T2|| : 10.7282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.970931 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.020748 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.021923 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.023868 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.021923 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.023868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018562
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= 1.024384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.975889 26.555293
2 1.024291 27.872368
Converged root to diff. 0.000093 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -196.857506879163253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5695 %
Double Excitation Contribution (+/-): 0.1210 % / 0.3095 %
||T1||/||T2|| : 15.2074
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 | | 0.697194 |
| 3 7 | 1 1 | 24 | | 0.697194 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016081 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199569
Printed all double excitations greater than 0.013123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4987 %
Double Excitation Contribution (+/-): 0.1244 % / 0.3769 %
||T1||/||T2|| : 14.0878
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 | | -0.702804 |
| 3 7 | 1 1 | 24 | | 0.702804 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016763 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014161
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.975889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.975874 26.554889
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -196.905923349093683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5699 %
Double Excitation Contribution (+/-): 0.1210 % / 0.3091 %
||T1||/||T2|| : 15.2148
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 | | 0.697194 |
| 3 7 | 1 1 | 24 | | 0.697194 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016059 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199569
Printed all double excitations greater than 0.013117
*******************************************************************************
--------------------------
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= 1.572568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0288452391 27.9963030924
2 1.3305498543 36.2061032965
3 1.5771834517 42.9173448749
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.852952363318792
@@ 6 2 -196.551247748047473
@@ 6 3 -196.304614150630243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4945 %
Double Excitation Contribution : 2.5055 %
||T1||/||T2|| : 6.2379
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 | | 0.980669 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.037076 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.031970 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.034046 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.059658 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.042522 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.034531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6866 %
Double Excitation Contribution : 2.3134 %
||T1||/||T2|| : 6.4982
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 | | 0.975752 |
+-----------------------------------------------------------------------------+
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.030475 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.034299 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6589 %
Double Excitation Contribution : 7.3411 %
||T1||/||T2|| : 3.5527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.949497 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.153172 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.093239 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.074385 |
| 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.056247 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.063062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192519
Printed all double excitations greater than 0.054189
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= 1.577183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.028850 27.996425
2 1.330552 36.206172
3 1.577189 42.917507
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.304608197937796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4945 %
Double Excitation Contribution : 2.5055 %
||T1||/||T2|| : 6.2379
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 | | 0.980669 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.037076 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.031970 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.034046 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.059658 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.042522 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.034531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6866 %
Double Excitation Contribution : 2.3134 %
||T1||/||T2|| : 6.4982
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 | | 0.975752 |
+-----------------------------------------------------------------------------+
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.030475 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.034299 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6589 %
Double Excitation Contribution : 7.3411 %
||T1||/||T2|| : 3.5527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.949497 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.153172 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.093239 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.074385 |
| 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.056247 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.063062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192519
Printed all double excitations greater than 0.054189
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= 1.330552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.028647 27.990919
2 1.330460 36.203670
Converged root to diff. 0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.551337159726899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5071 %
Double Excitation Contribution : 2.4929 %
||T1||/||T2|| : 6.2541
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 | | 0.980736 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.036983 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.031734 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.033922 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.059503 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.042368 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.034450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6961 %
Double Excitation Contribution : 2.3039 %
||T1||/||T2|| : 6.5119
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 | | 0.975804 |
+-----------------------------------------------------------------------------+
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.030435 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.034229 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.030357
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.028647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.028435 27.985152
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.028435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.028435 27.985148
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 -196.853362321350232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5212 %
Double Excitation Contribution : 2.4788 %
||T1||/||T2|| : 6.2723
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 | | 0.980813 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.036882 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.033791 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.059336 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.042209 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.034371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197506
Printed all double excitations greater than 0.031489
*******************************************************************************
--------------------------
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= 1.548835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0210778284 27.7849410963
2 1.2750279638 34.6952758017
3 1.5539254878 42.2844634814
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.860719773990724
@@ 6 2 -196.606769638557978
@@ 6 3 -196.327872114599870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3586 %
Double Excitation Contribution (+/-): 0.1357 % / 0.5057 %
||T1||/||T2|| : 12.4462
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 | | 0.990821 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.017029 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.025623 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.021831 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3073 %
Double Excitation Contribution (+/-): 0.1841 % / 0.5087 %
||T1||/||T2|| : 11.9731
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 | | 0.968623 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.020648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.2845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8991 %
Double Excitation Contribution (+/-): 0.3901 % / 1.7108 %
||T1||/||T2|| : 6.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.958466 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.071054 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.048406 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.035878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028989
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= 1.553925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.021085 27.785124
2 1.275032 34.695391
3 1.553940 42.284859
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.327857565304157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3586 %
Double Excitation Contribution (+/-): 0.1357 % / 0.5057 %
||T1||/||T2|| : 12.4462
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 | | 0.990821 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.017029 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.025623 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.021831 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3073 %
Double Excitation Contribution (+/-): 0.1841 % / 0.5087 %
||T1||/||T2|| : 11.9731
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 | | 0.968623 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.020648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8991 %
Double Excitation Contribution (+/-): 0.3901 % / 1.7108 %
||T1||/||T2|| : 6.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.958466 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.071054 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.048406 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.035878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028989
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= 1.275032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020840 27.778473
2 1.274919 34.692301
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= 1.274919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020840 27.778469
2 1.274919 34.692299
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.606879038521754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3619 %
Double Excitation Contribution (+/-): 0.1351 % / 0.5030 %
||T1||/||T2|| : 12.4790
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 | | 0.990840 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.016955 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.025529 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.021747 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3110 %
Double Excitation Contribution (+/-): 0.1831 % / 0.5059 %
||T1||/||T2|| : 12.0058
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 | | 0.968641 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.020577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016601
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.020840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020647 27.773230
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.020647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020647 27.773225
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 -196.861150338013232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3647 %
Double Excitation Contribution (+/-): 0.1346 % / 0.5007 %
||T1||/||T2|| : 12.5066
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 | | 0.990855 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.016895 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.025455 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.021682 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.015941
*******************************************************************************
--------------------------
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= 1.572568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0288452391 27.9963030924
2 1.3305498543 36.2061032965
3 1.5771834517 42.9173448749
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.852952363318792
@@ 7 2 -196.551247748047501
@@ 7 3 -196.304614150630243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4945 %
Double Excitation Contribution : 2.5055 %
||T1||/||T2|| : 6.2379
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 | | 0.980669 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.034046 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.031970 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.037076 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.034531 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.042522 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.059658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6866 %
Double Excitation Contribution : 2.3134 %
||T1||/||T2|| : 6.4982
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 | | 0.975752 |
+-----------------------------------------------------------------------------+
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.030475 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.034299 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6589 %
Double Excitation Contribution : 7.3411 %
||T1||/||T2|| : 3.5527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.949497 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.153172 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.093239 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.063062 |
| 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.056247 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.074385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192519
Printed all double excitations greater than 0.054189
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= 1.577183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.028850 27.996425
2 1.330552 36.206172
3 1.577189 42.917507
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.304608197937796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4945 %
Double Excitation Contribution : 2.5055 %
||T1||/||T2|| : 6.2379
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 | | 0.980669 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.034046 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.031970 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.037076 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.034531 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.042522 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.059658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6866 %
Double Excitation Contribution : 2.3134 %
||T1||/||T2|| : 6.4982
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 | | 0.975752 |
+-----------------------------------------------------------------------------+
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.030475 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.034299 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6589 %
Double Excitation Contribution : 7.3411 %
||T1||/||T2|| : 3.5527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.949497 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.153172 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.093239 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.063062 |
| 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.056247 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.074385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192519
Printed all double excitations greater than 0.054189
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= 1.330552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.028647 27.990919
2 1.330460 36.203670
Converged root to diff. 0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.551337159726899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5071 %
Double Excitation Contribution : 2.4929 %
||T1||/||T2|| : 6.2541
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 | | 0.980736 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.033922 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.031734 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.036983 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.034450 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.042368 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.059503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6961 %
Double Excitation Contribution : 2.3039 %
||T1||/||T2|| : 6.5119
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 | | 0.975804 |
+-----------------------------------------------------------------------------+
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.030435 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.034229 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.030357
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.028647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.028435 27.985152
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.028435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.028435 27.985148
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 -196.853362321350232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5212 %
Double Excitation Contribution : 2.4788 %
||T1||/||T2|| : 6.2723
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 | | 0.980813 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.033791 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.036882 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.034371 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.042209 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.059336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197506
Printed all double excitations greater than 0.031489
*******************************************************************************
--------------------------
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= 1.548835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0210778284 27.7849410963
2 1.2750279638 34.6952758017
3 1.5539254878 42.2844634814
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.860719773990752
@@ 7 2 -196.606769638557978
@@ 7 3 -196.327872114599870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3586 %
Double Excitation Contribution (+/-): 0.1357 % / 0.5057 %
||T1||/||T2|| : 12.4462
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 | | 0.990821 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018224 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.017029 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.021831 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.025623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3073 %
Double Excitation Contribution (+/-): 0.1841 % / 0.5087 %
||T1||/||T2|| : 11.9731
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 | | 0.968623 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.020648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.2845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8991 %
Double Excitation Contribution (+/-): 0.3901 % / 1.7108 %
||T1||/||T2|| : 6.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.958466 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.071054 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.048406 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.035878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028989
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= 1.553925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.021085 27.785124
2 1.275032 34.695391
3 1.553940 42.284859
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.327857565304157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3586 %
Double Excitation Contribution (+/-): 0.1357 % / 0.5057 %
||T1||/||T2|| : 12.4462
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 | | 0.990821 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018224 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.017029 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.021831 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.025623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3073 %
Double Excitation Contribution (+/-): 0.1841 % / 0.5087 %
||T1||/||T2|| : 11.9731
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 | | 0.968623 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.020648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8991 %
Double Excitation Contribution (+/-): 0.3901 % / 1.7108 %
||T1||/||T2|| : 6.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.958466 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.071054 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.048406 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.035878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028989
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= 1.275032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020840 27.778473
2 1.274919 34.692301
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= 1.274919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020840 27.778469
2 1.274919 34.692299
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.606879038521754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3619 %
Double Excitation Contribution (+/-): 0.1351 % / 0.5030 %
||T1||/||T2|| : 12.4790
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 | | 0.990840 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018183 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.016955 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.021747 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.025529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3110 %
Double Excitation Contribution (+/-): 0.1831 % / 0.5059 %
||T1||/||T2|| : 12.0058
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 | | 0.968641 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.020577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016601
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.020840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020647 27.773230
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.020647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020647 27.773225
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 -196.861150338013260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3647 %
Double Excitation Contribution (+/-): 0.1346 % / 0.5007 %
||T1||/||T2|| : 12.5066
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 | | 0.990855 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018149 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.016895 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.021682 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.025455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.015941
*******************************************************************************
--------------------------
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= 2.024919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0590083382 28.8170827737
2 1.0599573999 28.8429080552
3 1.8267296100 49.7078412658
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.822789264120729
@@ 8 2 -196.821840202456741
@@ 8 3 -196.055067992354310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3282 %
Double Excitation Contribution : 1.6718 %
||T1||/||T2|| : 7.6692
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 | | -0.699772 |
| 3 6 | 1 1 | 8 | | 0.699772 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.027961 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.027961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2660 %
Double Excitation Contribution : 1.7340 %
||T1||/||T2|| : 7.5280
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 | | 0.699844 |
| 3 6 | 1 1 | 8 | | 0.699844 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.028344 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.028344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.7078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0770 %
Double Excitation Contribution : 99.9230 %
||T1||/||T2|| : 0.0278
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 | | -0.018562 |
| 3 6 | 1 1 | 8 | | 0.018562 |
| 6 3 | 1 1 | 5 | | 0.006218 |
| 7 2 | 1 1 | 3 | | -0.006218 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.700863 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.700863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.005551
Printed all double excitations greater than 0.199923
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= 1.826730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.058931 28.814985
2 1.059881 28.840817
3 1.836313 49.968615
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= 1.836313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.058936 28.815111
2 1.059885 28.840940
3 1.835874 49.956681
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= 1.835874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.058936 28.815105
2 1.059885 28.840934
3 1.835894 49.957227
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.045903222368821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3327 %
Double Excitation Contribution : 1.6673 %
||T1||/||T2|| : 7.6797
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 | | -0.699790 |
| 3 6 | 1 1 | 8 | | 0.699790 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.027908 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.027908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198326
Printed all double excitations greater than 0.025825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2712 %
Double Excitation Contribution : 1.7288 %
||T1||/||T2|| : 7.5394
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 | | 0.699864 |
| 3 6 | 1 1 | 8 | | 0.699864 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.028284 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.028284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0772 %
Double Excitation Contribution : 99.9228 %
||T1||/||T2|| : 0.0278
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 | | -0.018499 |
| 3 6 | 1 1 | 8 | | 0.018499 |
| 6 3 | 1 1 | 5 | | 0.006465 |
| 7 2 | 1 1 | 3 | | -0.006465 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.700651 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.700651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.005557
Printed all double excitations greater than 0.199923
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= 1.059885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.058708 28.808905
2 1.059661 28.834840
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= 1.059661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.058708 28.808903
2 1.059661 28.834838
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 -196.822136784654788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3472 %
Double Excitation Contribution : 1.6528 %
||T1||/||T2|| : 7.7139
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 | | -0.699848 |
| 3 6 | 1 1 | 8 | | 0.699848 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.027724 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.027724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198340
Printed all double excitations greater than 0.025712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2877 %
Double Excitation Contribution : 1.7123 %
||T1||/||T2|| : 7.5763
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 | | 0.699928 |
| 3 6 | 1 1 | 8 | | 0.699928 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.028103 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.028103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026171
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.058708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.058707 28.808894
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -196.823090188660842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3472 %
Double Excitation Contribution : 1.6528 %
||T1||/||T2|| : 7.7139
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 | | -0.699848 |
| 3 6 | 1 1 | 8 | | 0.699848 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.027724 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.027724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198340
Printed all double excitations greater than 0.025712
*******************************************************************************
--------------------------
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= 2.002029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0246137436 27.8811582432
2 1.0606524355 28.8618209367
3 1.8277325485 49.7351326095
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.857183858797413
@@ 8 2 -196.821145166829695
@@ 8 3 -196.054065053898057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4923 %
Double Excitation Contribution (+/-): 0.1261 % / 0.3816 %
||T1||/||T2|| : 13.9985
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 | | 0.702770 |
| 3 6 | 1 1 | 8 | | 0.702770 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004454 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004454 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004295 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006006 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.006006 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003361 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004107 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003361 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004107 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004295 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008939 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008939 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.005924 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.005912 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.005924 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.005912 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008328 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006241 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003848 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003064 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004085 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004485 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006241 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008329 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004085 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003064 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006874 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006874 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003756 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.002894 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003756 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.002894 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.007803 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004998 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004619 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005287 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004998 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.007803 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005552 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004365 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004365 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010254 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.005552 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007480 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005640 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006034 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005531 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007480 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005640 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006034 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005287 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004179 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004179 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003739 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009041 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005360 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004951 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005809 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002871 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004731 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003113 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005560 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006326 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005651 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.004639 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004244 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003868 |
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003256 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003238 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003415 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003636 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003588 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003793 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004152 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004018 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003101 |
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002860 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.003222 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.002868 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003756 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005292 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004228 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003439 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003739 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.009041 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005360 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005809 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002871 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004731 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004951 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006326 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005651 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004639 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004244 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003113 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005560 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003868 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003415 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003636 |
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003256 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003238 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003588 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004152 |
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002860 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004018 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003793 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003101 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.002868 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.003222 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.003756 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004228 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003439 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004485 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003848 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014032 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008118 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005531 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010254 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009981 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003419 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006375 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004619 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005614 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003831 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003109 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007849 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003842 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003419 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003831 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003109 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007849 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003842 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009981 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006375 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008118 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014032 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.005614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.002850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4249 %
Double Excitation Contribution (+/-): 0.1491 % / 0.4260 %
||T1||/||T2|| : 13.1490
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 | | -0.703661 |
| 3 6 | 1 1 | 8 | | 0.703647 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004517 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.004517 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | -0.004358 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006069 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006069 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003531 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004341 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003531 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004341 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004358 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.009086 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.009086 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.006163 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.006216 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006163 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.006216 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008597 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006395 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003805 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003094 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.004234 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004667 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006395 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008597 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004234 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.003094 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.007144 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.007144 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.004028 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.004028 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | 0.003445 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010038 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.005924 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.005483 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005839 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | -0.003445 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005923 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.010037 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.003864 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005689 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.003864 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010829 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.005688 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007593 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.006006 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006121 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005647 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.007593 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.006006 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006121 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005839 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004399 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004398 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003722 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009167 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.005499 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004931 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005879 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004931 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.004404 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.006777 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005881 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004947 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004404 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003915 |
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003241 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003307 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003465 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003936 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004054 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003936 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.005870 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.005931 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006335 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.004878 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.006709 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.005086 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007878 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006737 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003722 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.009167 |
| 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | 0.003285 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005499 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005879 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004931 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004931 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006777 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005881 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004947 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004404 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004404 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | -0.003915 |
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | 0.003241 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.003307 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | -0.003465 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004053 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003936 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003936 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005931 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.005093 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.004880 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006737 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004666 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.003806 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014361 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.010419 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005647 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010827 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009729 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003445 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006305 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.005483 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005563 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003857 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003120 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007929 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003864 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.003445 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003857 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | 0.003120 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.007929 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.003864 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.009729 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.006305 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.010419 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.014360 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.005562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.003033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.7351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0345 %
Double Excitation Contribution (+/-): 0.0778 % / 99.8876 %
||T1||/||T2|| : 0.0186
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 | | 0.010883 |
| 3 6 | 1 1 | 8 | | 0.010910 |
| 6 3 | 1 1 | 5 | | -0.007299 |
| 7 2 | 1 1 | 3 | | -0.007314 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.698725 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.698885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.003716
Printed all double excitations greater than 0.199965
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= 1.827733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.024542 27.879219
2 1.060582 28.859914
3 1.834906 49.930325
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= 1.834906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.024548 27.879367
2 1.060588 28.860063
3 1.804228 49.095541
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= 1.804228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.024527 27.878804
2 1.060566 28.859461
3 1.805555 49.131659
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= 1.805555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.024528 27.878829
2 1.060567 28.859487
3 1.805498 49.130109
Converged root to diff. 0.000057 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.076299273127631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4935 %
Double Excitation Contribution (+/-): 0.1258 % / 0.3807 %
||T1||/||T2|| : 14.0158
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 | | 0.702775 |
| 3 6 | 1 1 | 8 | | 0.702777 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004448 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004448 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004293 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006002 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.006002 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003358 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004103 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003358 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004103 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004293 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008930 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008930 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.005914 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.005903 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.005914 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.005903 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008318 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006231 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003842 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003052 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004074 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004472 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006231 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008318 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004074 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003053 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006866 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006866 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003748 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.002884 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003748 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.002884 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.007792 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004987 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004614 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005282 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004987 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.007792 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005535 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004349 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004349 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010226 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.005535 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007475 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005635 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006028 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005527 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007475 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005635 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006028 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005282 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004175 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004175 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003735 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009030 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005357 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004949 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005800 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002870 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004729 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003113 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005558 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006312 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005643 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.004634 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004242 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003867 |
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003249 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003236 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003413 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003635 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003580 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003791 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004144 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004016 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003099 |
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002858 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.003214 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.002852 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003750 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005289 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004225 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003438 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003735 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.009030 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005357 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005800 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002870 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004729 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004949 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006313 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005643 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004634 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004242 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003113 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005558 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003867 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003413 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003635 |
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003248 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003236 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003580 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004144 |
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002858 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004016 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003791 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003099 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.002852 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.003215 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.003750 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004226 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003438 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004472 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003842 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014014 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008109 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005527 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010227 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009964 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003418 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006363 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004613 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005605 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003828 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003110 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007839 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003841 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003418 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003828 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003110 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007839 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003841 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009965 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006363 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008109 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014013 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.005605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.002847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4268 %
Double Excitation Contribution (+/-): 0.1485 % / 0.4247 %
||T1||/||T2|| : 13.1705
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 | | -0.703662 |
| 3 6 | 1 1 | 8 | | 0.703663 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004512 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.004512 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | -0.004357 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006065 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006065 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003529 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004338 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003529 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004338 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004357 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.009078 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.009078 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.006157 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.006210 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006157 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.006210 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008589 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006387 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003801 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003083 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.004224 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004656 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006387 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008589 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004223 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.003083 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.007135 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.007135 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.004021 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.004020 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | 0.003444 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010019 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.005909 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.005477 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005835 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | -0.003444 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005909 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.010019 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.003863 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005656 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.003863 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010784 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.005655 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007588 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.006002 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006116 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005644 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.007588 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.006001 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006116 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005835 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004395 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004395 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003719 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009158 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.005497 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004929 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005870 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004929 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.004403 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.006756 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005872 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004941 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004403 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003914 |
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003229 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003306 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003447 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003935 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004040 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003935 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.005826 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.005881 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006321 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.004868 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.006665 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.005058 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007861 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006722 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003719 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.009158 |
| 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | 0.003281 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005497 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005870 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004929 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004929 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006755 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005872 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004941 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004403 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004403 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | -0.003914 |
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | 0.003229 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.003306 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | -0.003447 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004039 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003935 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003935 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005881 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.005058 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.004868 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006723 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004656 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.003801 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014327 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.010406 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005644 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010784 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009709 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003444 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006296 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.005477 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005550 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003853 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003120 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007917 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003863 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.003444 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003853 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | 0.003120 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.007917 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.003863 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.009709 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.006296 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.010406 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.014327 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.005550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.003028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.1301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0247 %
Double Excitation Contribution (+/-): 95.0761 % / 4.8992 %
||T1||/||T2|| : 0.0157
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 | | 0.010194 |
| 3 6 | 1 1 | 8 | | -0.010195 |
| 6 3 | 1 1 | 5 | | -0.004356 |
| 7 2 | 1 1 | 3 | | 0.004349 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.967315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.003141
Printed all double excitations greater than 0.199975
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= 1.060567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.024299 27.872587
2 1.060344 28.853428
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= 1.060344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.024299 27.872584
2 1.060344 28.853425
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 -196.821453715084743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4984 %
Double Excitation Contribution (+/-): 0.1245 % / 0.3771 %
||T1||/||T2|| : 14.0846
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 | | 0.702803 |
| 3 6 | 1 1 | 8 | | 0.702802 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004431 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004431 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004291 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005992 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.005992 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003354 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004095 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003354 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004095 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004291 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008903 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008903 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.005883 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.005877 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.005883 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.005877 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008284 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006201 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003817 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003013 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004031 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004431 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006201 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008284 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004031 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003013 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006835 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006835 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003717 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.002851 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003717 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.002851 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.007737 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004939 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004602 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005272 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004938 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.007737 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005454 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004284 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004285 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010087 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.005454 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007463 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005625 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006018 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005522 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007464 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005625 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006018 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005272 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004170 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004170 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003731 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.008994 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005350 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004942 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005769 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002867 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004721 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003112 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005553 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006243 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005606 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.004609 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004238 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003860 |
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003209 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003228 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003407 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003629 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003543 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003785 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004100 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004009 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003095 |
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002853 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.003190 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003725 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005283 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004218 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003433 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003731 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.008994 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005350 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005769 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002867 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004721 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004942 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006243 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005606 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004609 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004238 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003112 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005553 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003860 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003407 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003629 |
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003209 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003229 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003543 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004100 |
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002853 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004009 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003785 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003095 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.003190 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.003725 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004218 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003433 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004431 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003817 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.002842 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013917 |
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002842 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008065 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005522 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010087 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009892 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003411 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006315 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004602 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005566 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003810 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003113 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007794 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003835 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003411 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003810 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003113 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007794 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003835 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009892 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006315 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008065 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013917 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.005566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.002833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4334 %
Double Excitation Contribution (+/-): 0.1465 % / 0.4201 %
||T1||/||T2|| : 13.2471
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 | | -0.703692 |
| 3 6 | 1 1 | 8 | | 0.703692 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004493 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.004493 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | -0.004353 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006052 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006052 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003523 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004327 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003523 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004327 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004353 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.009049 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.009049 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.006123 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.006181 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006123 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.006181 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008554 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006355 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003778 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003040 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.004181 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004612 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006355 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008554 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004181 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.003040 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.007104 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.007104 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003989 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003989 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | 0.003437 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009955 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.005853 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.005460 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005820 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | -0.003437 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005853 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.009955 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.003857 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005563 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.003857 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010642 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.005563 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007573 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005987 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006102 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005634 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.007573 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.005987 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006102 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005820 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004386 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004386 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003712 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009119 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.005489 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004922 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005837 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004922 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.004400 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.006682 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005840 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004920 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004400 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003906 |
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003192 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003302 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003384 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003931 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003994 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003931 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.005651 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.005685 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006268 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.004841 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.006503 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004917 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007812 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006676 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003712 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.009119 |
| 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | 0.003266 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005489 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005837 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004922 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004922 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006682 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005840 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004920 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004400 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004400 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | -0.003906 |
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | 0.003192 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.003302 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | -0.003384 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003994 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003931 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003931 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005685 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.004917 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.004841 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006676 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004612 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.003778 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014224 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.010357 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005634 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010642 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009639 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003437 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006254 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.005460 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005515 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003839 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003123 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007873 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003857 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.003437 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003839 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | 0.003123 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.007873 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.003857 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.009639 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.006254 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.010357 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.014224 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.005515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.003011
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.024299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.024282 27.872118
Converged root to diff. 0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -196.857516073881499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4984 %
Double Excitation Contribution (+/-): 0.1245 % / 0.3771 %
||T1||/||T2|| : 14.0846
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 | | 0.702803 |
| 3 6 | 1 1 | 8 | | 0.702802 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004431 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004431 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004291 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005992 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.005992 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003354 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004095 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003354 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004095 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004291 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008903 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008903 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.005883 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.005877 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.005883 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.005877 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008284 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006201 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003817 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003013 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004031 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004431 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006201 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008284 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004031 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003013 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006835 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006835 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003717 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.002851 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003717 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.002851 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.007737 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004939 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004602 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005272 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004938 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.007737 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005454 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004284 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004285 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010087 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.005454 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007463 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005625 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006018 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005522 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007464 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005625 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006018 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005272 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004170 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004170 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003731 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.008994 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005350 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004942 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005769 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002867 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004721 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003112 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005553 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006243 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005606 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.004609 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004238 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003860 |
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003209 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003228 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003407 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003629 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003543 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003785 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004100 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004009 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003095 |
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002853 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.003190 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003725 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005283 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004218 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003433 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003731 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.008994 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005350 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005769 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002867 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004721 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004942 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006243 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005606 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004609 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004238 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003112 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005553 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003860 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003407 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003629 |
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003209 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003229 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003543 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004100 |
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002853 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004009 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003785 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003095 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.003190 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.003725 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004218 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003433 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004431 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003817 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.002842 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013917 |
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002842 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008065 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005522 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010087 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009892 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003411 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006315 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004602 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005566 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003810 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003113 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007794 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003835 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003411 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003810 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003113 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007794 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003835 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009892 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006315 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008065 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013917 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.005566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.002833
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -197.5350174189
Total MP2 energy: -197.8697844073
Total CC2 energy: -197.8706952237
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3617837 | 37.05602 | 298876.982 | 98.86 |
| ^1Ag | 2 | 1.4950041 | 40.68113 | 328115.463 | 98.09 |
| ^1Ag | 3 | 1.6395481 | 44.61437 | 359839.210 | 97.22 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2425646 | 33.81190 | 272711.398 | 99.71 |
| ^3Ag | 2 | 1.3088595 | 35.61588 | 287261.461 | 99.61 |
| ^3Ag | 3 | 1.5269027 | 41.54914 | 335116.401 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7857952 | 21.38257 | 172462.107 | 97.91 |
| ^1B3u | 2 | 1.5786167 | 42.95635 | 346466.315 | 98.41 |
| ^1B3u | 3 | 1.7133671 | 46.62309 | 376040.602 | 98.39 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7446510 | 20.26298 | 163431.999 | 99.32 |
| ^3B3u | 2 | 1.5157680 | 41.24615 | 332672.619 | 99.47 |
| ^3B3u | 3 | 1.6774127 | 45.64472 | 368149.535 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7857952 | 21.38257 | 172462.107 | 97.91 |
| ^1B2u | 2 | 1.5786167 | 42.95635 | 346466.315 | 98.41 |
| ^1B2u | 3 | 1.7133671 | 46.62309 | 376040.602 | 98.39 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7446510 | 20.26298 | 163431.999 | 99.32 |
| ^3B2u | 2 | 1.5157680 | 41.24615 | 332672.619 | 99.47 |
| ^3B2u | 3 | 1.6774127 | 45.64472 | 368149.535 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3493229 | 36.71694 | 296142.138 | 98.77 |
| ^1B1g | 2 | 1.3617838 | 37.05602 | 298876.995 | 98.69 |
| ^1B1g | 3 | 1.8438520 | 50.17377 | 404678.745 | 97.34 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3088595 | 35.61588 | 287261.461 | 99.61 |
| ^3B1g | 2 | 1.3502774 | 36.74292 | 296351.637 | 99.56 |
| ^3B1g | 3 | 1.8176683 | 49.46127 | 398932.075 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.0608598 | 28.86746 | 232831.811 | 98.72 |
| ^1B1u | 2 | 1.1515346 | 31.33485 | 252732.631 | 98.53 |
| ^1B1u | 3 | 1.4109421 | 38.39369 | 309665.992 | 97.62 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.9771602 | 26.58988 | 214461.866 | 99.63 |
| ^3B1u | 2 | 1.0252116 | 27.89743 | 225007.940 | 99.58 |
| ^3B1u | 3 | 1.3569860 | 36.92547 | 297823.992 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.0308783 | 28.05163 | 226251.629 | 98.35 |
| ^1B2g | 2 | 1.3318232 | 36.24075 | 292301.393 | 98.37 |
| ^1B2g | 3 | 1.5749545 | 42.85669 | 345662.549 | 96.44 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.0215795 | 27.79859 | 224210.780 | 99.51 |
| ^3B2g | 2 | 1.2762015 | 34.72721 | 280093.846 | 99.49 |
| ^3B2g | 3 | 1.5504785 | 42.19067 | 340290.693 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.0308783 | 28.05163 | 226251.629 | 98.35 |
| ^1B3g | 2 | 1.3318232 | 36.24075 | 292301.393 | 98.37 |
| ^1B3g | 3 | 1.5749545 | 42.85669 | 345662.549 | 96.44 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.0215795 | 27.79859 | 224210.780 | 99.51 |
| ^3B3g | 2 | 1.2762015 | 34.72721 | 280093.846 | 99.49 |
| ^3B3g | 3 | 1.5504785 | 42.19067 | 340290.693 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0601515 | 28.84819 | 232676.353 | 98.74 |
| ^1Au | 2 | 1.0608601 | 28.86747 | 232831.873 | 98.72 |
| ^1Au | 3 | 2.1432320 | 58.32031 | 470385.042 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0252116 | 27.89743 | 225007.931 | 99.58 |
| ^3Au | 2 | 1.0619412 | 28.89689 | 233069.147 | 99.54 |
| ^3Au | 3 | 2.1162886 | 57.58714 | 464471.658 | 99.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.5089114836
2 ^1Ag -196.3756911609
3 ^1Ag -196.2311471289
1 ^3Ag -196.6281306544
2 ^3Ag -196.5618356920
3 ^3Ag -196.3437925372
1 ^1B3u -197.0849000405
2 ^1B3u -196.2920785242
3 ^1B3u -196.1573281576
1 ^3B3u -197.1260442369
2 ^3B3u -196.3549272275
3 ^3B3u -196.1932825045
1 ^1B2u -197.0849000405
2 ^1B2u -196.2920785242
3 ^1B2u -196.1573281576
1 ^3B2u -197.1260442369
2 ^3B2u -196.3549272275
3 ^3B2u -196.1932825045
1 ^1B1g -196.5213723474
2 ^1B1g -196.5089114204
3 ^1B1g -196.0268431759
1 ^3B1g -196.5618356919
2 ^3B1g -196.5204178026
3 ^3B1g -196.0530269317
1 ^1B1u -196.8098354266
2 ^1B1u -196.7191606187
3 ^1B1u -196.4597531351
1 ^3B1u -196.8935350545
2 ^3B1u -196.8454836065
3 ^3B1u -196.5137092576
1 ^1B2g -196.8398169416
2 ^1B2g -196.5388720711
3 ^1B2g -196.2957407501
1 ^3B2g -196.8491157346
2 ^3B2g -196.5944937473
3 ^3B2g -196.3202167304
1 ^1B3g -196.8398169416
2 ^1B3g -196.5388720711
3 ^1B3g -196.2957407501
1 ^3B3g -196.8491157346
2 ^3B3g -196.5944937473
3 ^3B3g -196.3202167304
1 ^1Au -196.8105437433
2 ^1Au -196.8098351408
3 ^1Au -195.7274632546
1 ^3Au -196.8454836458
2 ^3Au -196.8087540448
3 ^3Au -195.7544066148
Total SCF energy: -197.5350174189
Total RSTAR energy: -197.8706952237
Total CCSD energy: -197.8783916822
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3589118 | 36.97787 | 298246.657 | 98.55 |
| ^1Ag | 2 | 1.4899001 | 40.54224 | 326995.274 | 97.27 |
| ^1Ag | 3 | 1.6315087 | 44.39561 | 358074.760 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2397016 | 33.73400 | 272083.049 | 99.68 |
| ^3Ag | 2 | 1.3064661 | 35.55075 | 286736.158 | 99.57 |
| ^3Ag | 3 | 1.5204786 | 41.37433 | 333706.467 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7874565 | 21.42778 | 172826.724 | 97.62 |
| ^1B3u | 2 | 1.5750813 | 42.86014 | 345690.379 | 97.78 |
| ^1B3u | 3 | 1.7073193 | 46.45852 | 374713.264 | 97.82 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7463055 | 20.30801 | 163795.133 | 99.31 |
| ^3B3u | 2 | 1.5101465 | 41.09318 | 331438.842 | 99.30 |
| ^3B3u | 3 | 1.6715496 | 45.48518 | 366862.722 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7874565 | 21.42778 | 172826.724 | 97.62 |
| ^1B2u | 2 | 1.5750813 | 42.86014 | 345690.379 | 97.78 |
| ^1B2u | 3 | 1.7073193 | 46.45852 | 374713.264 | 97.82 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7463055 | 20.30801 | 163795.133 | 99.31 |
| ^3B2u | 2 | 1.5101465 | 41.09318 | 331438.842 | 99.30 |
| ^3B2u | 3 | 1.6715496 | 45.48518 | 366862.722 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3469607 | 36.65266 | 295623.690 | 98.49 |
| ^1B1g | 2 | 1.3589119 | 36.97787 | 298246.682 | 98.32 |
| ^1B1g | 3 | 1.8333040 | 49.88674 | 402363.706 | 94.62 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3064644 | 35.55071 | 286735.799 | 99.57 |
| ^3B1g | 2 | 1.3466968 | 36.64548 | 295565.781 | 99.48 |
| ^3B1g | 3 | 1.8116501 | 49.29751 | 397611.231 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.0586497 | 28.80732 | 232346.749 | 98.38 |
| ^1B1u | 2 | 1.1497282 | 31.28570 | 252336.166 | 98.21 |
| ^1B1u | 3 | 1.4131712 | 38.45435 | 310155.230 | 97.33 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.9744795 | 26.51694 | 213873.529 | 99.59 |
| ^3B1u | 2 | 1.0232242 | 27.84335 | 224571.749 | 99.53 |
| ^3B1u | 3 | 1.3575279 | 36.94021 | 297942.926 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.0256879 | 27.91039 | 225112.476 | 97.73 |
| ^1B2g | 2 | 1.3287928 | 36.15829 | 291636.306 | 97.88 |
| ^1B2g | 3 | 1.5725678 | 42.79175 | 345138.736 | 94.79 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.0175885 | 27.68999 | 223334.866 | 99.41 |
| ^3B2g | 2 | 1.2731313 | 34.64366 | 279420.016 | 99.37 |
| ^3B2g | 3 | 1.5488355 | 42.14596 | 339930.090 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.0256879 | 27.91039 | 225112.476 | 97.73 |
| ^1B3g | 2 | 1.3287928 | 36.15829 | 291636.306 | 97.88 |
| ^1B3g | 3 | 1.5725678 | 42.79175 | 345138.736 | 94.79 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.0175885 | 27.68999 | 223334.866 | 99.41 |
| ^3B3g | 2 | 1.2731313 | 34.64366 | 279420.016 | 99.37 |
| ^3B3g | 3 | 1.5488355 | 42.14596 | 339930.090 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0576780 | 28.78088 | 232133.493 | 98.43 |
| ^1Au | 2 | 1.0586497 | 28.80732 | 232346.749 | 98.38 |
| ^1Au | 3 | 2.0249186 | 55.10084 | 444418.266 | 0.17 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0232247 | 27.84336 | 224571.860 | 99.53 |
| ^3Au | 2 | 1.0592116 | 28.82261 | 232470.063 | 99.47 |
| ^3Au | 3 | 2.0020290 | 54.47798 | 439394.563 | 0.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.5194799113
2 ^1Ag -196.3884915751
3 ^1Ag -196.2468830133
1 ^3Ag -196.6386900835
2 ^3Ag -196.5719256055
3 ^3Ag -196.3579131265
1 ^1B3u -197.0909351786
2 ^1B3u -196.3033104061
3 ^1B3u -196.1710724123
1 ^3B3u -197.1320861376
2 ^3B3u -196.3682451867
3 ^3B3u -196.2068421153
1 ^1B2u -197.0909351786
2 ^1B2u -196.3033104061
3 ^1B2u -196.1710724123
1 ^3B2u -197.1320861376
2 ^3B2u -196.3682451867
3 ^3B2u -196.2068421153
1 ^1B1g -196.5314310308
2 ^1B1g -196.5194797985
3 ^1B1g -196.0450877275
1 ^3B1g -196.5719272405
2 ^3B1g -196.5316948824
3 ^3B1g -196.0667415977
1 ^1B1u -196.8197419904
2 ^1B1u -196.7286635038
3 ^1B1u -196.4652204592
1 ^3B1u -196.9039121730
2 ^3B1u -196.8551674940
3 ^3B1u -196.5208638135
1 ^1B2g -196.8527037627
2 ^1B2g -196.5495988863
3 ^1B2g -196.3058238769
1 ^3B2g -196.8608031493
2 ^3B2g -196.6052604011
3 ^3B2g -196.3295562171
1 ^1B3g -196.8527037627
2 ^1B3g -196.5495988863
3 ^1B3g -196.3058238769
1 ^3B3g -196.8608031493
2 ^3B3g -196.6052604011
3 ^3B3g -196.3295562171
1 ^1Au -196.8207136547
2 ^1Au -196.8197419901
3 ^1Au -195.8534730498
1 ^3Au -196.8551669910
2 ^3Au -196.8191801293
3 ^3Au -195.8763627271
Total SCF energy: -197.5350174189
Total RSTAR energy: -197.8783916822
Total CC3 energy: -197.8817976024
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3596900 | 36.99905 | 298417.463 | 98.45 |
| ^1Ag | 2 | 1.4893229 | 40.52654 | 326868.589 | 96.39 |
| ^1Ag | 3 | 1.6251991 | 44.22392 | 356689.967 | 87.84 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2410540 | 33.77080 | 272379.868 | 99.67 |
| ^3Ag | 2 | 1.3072835 | 35.57299 | 286915.554 | 99.54 |
| ^3Ag | 3 | 1.5250572 | 41.49892 | 334711.365 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7925202 | 21.56557 | 173938.069 | 97.36 |
| ^1B3u | 2 | 1.5737112 | 42.82286 | 345389.687 | 97.49 |
| ^1B3u | 3 | 1.7085098 | 46.49092 | 374974.565 | 97.64 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7515949 | 20.45194 | 164956.012 | 99.24 |
| ^3B3u | 2 | 1.5084773 | 41.04776 | 331072.500 | 99.23 |
| ^3B3u | 3 | 1.6728441 | 45.52040 | 367146.839 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7925202 | 21.56557 | 173938.069 | 97.36 |
| ^1B2u | 2 | 1.5737112 | 42.82286 | 345389.687 | 97.49 |
| ^1B2u | 3 | 1.7085098 | 46.49092 | 374974.565 | 97.64 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7515949 | 20.45194 | 164956.012 | 99.24 |
| ^3B2u | 2 | 1.5084773 | 41.04776 | 331072.500 | 99.23 |
| ^3B2u | 3 | 1.6728441 | 45.52040 | 367146.839 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3477794 | 36.67494 | 295803.389 | 98.41 |
| ^1B1g | 2 | 1.3596902 | 36.99905 | 298417.503 | 98.20 |
| ^1B1g | 3 | 1.6820306 | 45.77038 | 369163.035 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3072720 | 35.57268 | 286913.033 | 99.54 |
| ^3B1g | 2 | 1.3476971 | 36.67270 | 295785.328 | 99.44 |
| ^3B1g | 3 | 1.6314484 | 44.39397 | 358061.526 | 0.29 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.0596626 | 28.83489 | 232569.065 | 98.29 |
| ^1B1u | 2 | 1.1498700 | 31.28955 | 252367.295 | 98.10 |
| ^1B1u | 3 | 1.4195090 | 38.62680 | 311546.211 | 96.98 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.9758743 | 26.55489 | 214179.640 | 99.57 |
| ^3B1u | 2 | 1.0242907 | 27.87237 | 224805.827 | 99.50 |
| ^3B1u | 3 | 1.3634697 | 37.10190 | 299247.017 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.0284353 | 27.98515 | 225715.452 | 97.52 |
| ^1B2g | 2 | 1.3304604 | 36.20367 | 292002.313 | 97.70 |
| ^1B2g | 3 | 1.5771894 | 42.91751 | 346153.060 | 92.66 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.0206473 | 27.77322 | 224006.180 | 99.36 |
| ^3B2g | 2 | 1.2749186 | 34.69230 | 279812.279 | 99.31 |
| ^3B2g | 3 | 1.5539400 | 42.28486 | 341050.414 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.0284353 | 27.98515 | 225715.452 | 97.52 |
| ^1B3g | 2 | 1.3304604 | 36.20367 | 292002.313 | 97.70 |
| ^1B3g | 3 | 1.5771894 | 42.91751 | 346153.060 | 92.66 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.0206473 | 27.77322 | 224006.180 | 99.36 |
| ^3B3g | 2 | 1.2749186 | 34.69230 | 279812.279 | 99.31 |
| ^3B3g | 3 | 1.5539400 | 42.28486 | 341050.414 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0587074 | 28.80889 | 232359.417 | 98.35 |
| ^1Au | 2 | 1.0596608 | 28.83484 | 232568.665 | 98.29 |
| ^1Au | 3 | 1.8358944 | 49.95723 | 402932.239 | 0.08 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0242815 | 27.87212 | 224803.809 | 99.50 |
| ^3Au | 2 | 1.0603439 | 28.85342 | 232718.582 | 99.43 |
| ^3Au | 3 | 1.8054983 | 49.13011 | 396261.077 | 0.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.5221075816
2 ^1Ag -196.3924747138
3 ^1Ag -196.2565985169
1 ^3Ag -196.6407435970
2 ^3Ag -196.5745141359
3 ^3Ag -196.3567403945
1 ^1B3u -197.0892774375
2 ^1B3u -196.3080863807
3 ^1B3u -196.1732877576
1 ^3B3u -197.1302027039
2 ^3B3u -196.3733202863
3 ^3B3u -196.2089535037
1 ^1B2u -197.0892774375
2 ^1B2u -196.3080863807
3 ^1B2u -196.1732877576
1 ^3B2u -197.1302027039
2 ^3B2u -196.3733202863
3 ^3B2u -196.2089535037
1 ^1B1g -196.5340181796
2 ^1B1g -196.5221074001
3 ^1B1g -196.1997670358
1 ^3B1g -196.5745256257
2 ^3B1g -196.5341004708
3 ^3B1g -196.2503492355
1 ^1B1u -196.8221349629
2 ^1B1u -196.7319275897
3 ^1B1u -196.4622886042
1 ^3B1u -196.9059233491
2 ^3B1u -196.8575068792
3 ^3B1u -196.5183278587
1 ^1B2g -196.8533623214
2 ^1B2g -196.5513371597
3 ^1B2g -196.3046081979
1 ^3B2g -196.8611503380
2 ^3B2g -196.6068790385
3 ^3B2g -196.3278575653
1 ^1B3g -196.8533623214
2 ^1B3g -196.5513371597
3 ^1B3g -196.3046081979
1 ^3B3g -196.8611503380
2 ^3B3g -196.6068790385
3 ^3B3g -196.3278575653
1 ^1Au -196.8230901887
2 ^1Au -196.8221367847
3 ^1Au -196.0459032224
1 ^3Au -196.8575160739
2 ^3Au -196.8214537151
3 ^3Au -196.0762992731
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1101.609 202.159
Date and time (Linux) : Wed Oct 9 10:02:49 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 minutes 22 seconds
Total wall time used in DALTON: 3 minutes 22 seconds
Date and time (Linux) : Wed Oct 9 10:02:49 2019
Host name : nazare020.cluster
Reference in New Issue View Git Blame Copy Permalink