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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:12:56 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.03361594 Isotope 1
1 : 0.00000000 0.00000000 -1.16638406 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1663840558
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0336159442
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ 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: Cl H 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.395012 0.000000 1.000000 0.000000
IC 0.395012 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1279401.88 MHz ( 42.676253 cm-1)
@ Nuclear repulsion energy : 14.166666666667 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 13 5 5 1
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H pz 5
4 Cl s 6
5 Cl s 7
6 Cl s 8
7 Cl s 9
8 Cl pz 12
9 Cl pz 15
10 Cl pz 18
11 Cl dxx 19
12 Cl dyy 22
13 Cl dzz 24
Symmetry B1 ( 2)
14 H px 3
15 Cl px 10
16 Cl px 13
17 Cl px 16
18 Cl dxz 21
Symmetry B2 ( 3)
19 H py 4
20 Cl py 11
21 Cl py 14
22 Cl py 17
23 Cl dyz 23
Symmetry A2 ( 4)
24 Cl dxy 20
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.59491300 -1.51211793 -5.04388250
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
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
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.885553 -10.730503 -8.078089 -2.659900 -0.624623
-0.240388 -0.222224 -0.027407 -0.007460
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:12:56 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 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 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 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 -458.606267587 2.47D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 1.997435
@ MULPOP H 0.20; Cl -0.20;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -458.947254819 4.30D-01 -3.41D-01 5 2 2 0
Virial theorem: -V/T = 1.990302
@ MULPOP H -0.78; Cl 0.78;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -458.962810128 1.13D-01 -1.56D-02 5 2 2 0
Virial theorem: -V/T = 1.991482
@ MULPOP H -0.79; Cl 0.79;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -458.964193091 1.89D-02 -1.38D-03 5 2 2 0
Virial theorem: -V/T = 1.991322
@ MULPOP H -0.79; Cl 0.79;
-----------------------------------------------------------------------------
@ 5 -458.964243439 2.47D-03 -5.03D-05 5 2 2 0
Virial theorem: -V/T = 1.991300
@ MULPOP H -0.79; Cl 0.79;
-----------------------------------------------------------------------------
@ 6 -458.964244265 4.04D-04 -8.26D-07 5 2 2 0
Virial theorem: -V/T = 1.991306
@ MULPOP H -0.79; Cl 0.79;
-----------------------------------------------------------------------------
@ 7 -458.964244283 9.50D-05 -1.76D-08 5 2 2 0
Virial theorem: -V/T = 1.991305
@ MULPOP H -0.79; Cl 0.79;
-----------------------------------------------------------------------------
@ 8 -458.964244284 1.44D-05 -1.06D-09 5 2 2 0
Virial theorem: -V/T = 1.991305
@ MULPOP H -0.79; Cl 0.79;
-----------------------------------------------------------------------------
@ 9 -458.964244284 4.43D-07 -2.71D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -458.964244283990 4.43D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.82292000 -10.61704305 -8.10869942 -1.31893900 -0.70565494
0.21340511 0.49515825 0.79372691 0.96345338 1.17687102
2.04026713 3.41088801 5.68521164
2 B1 -8.05910912 -0.49600220 0.71591245 0.89808730 2.19431303
3 B2 -8.05910912 -0.49600220 0.71591245 0.89808730 2.19431303
4 A2 0.96345338
E(LUMO) : 0.21340511 au (symmetry 1)
- E(HOMO) : -0.49600220 au (symmetry 3)
------------------------------------------
gap : 0.70940731 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -458.964244283990
@ Nuclear repulsion: 14.166666666667
@ Electronic energy: -473.130910950657
@ Final gradient norm: 0.000000443149
Date and time (Linux) : Thu Jan 16 08:12:56 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0004 -0.0449 -0.0887 1.1989 0.9638 0.2620 1.4208
2 H :s 0.0001 0.0183 0.0441 -0.5279 -0.4439 -3.0410 0.5133
3 H :pz -0.0001 -0.0098 -0.0178 0.1464 0.0895 0.0169 -0.1100
4 Cl :s 1.0000 0.0023 0.0046 -0.0371 -0.0239 -0.0474 0.0199
5 Cl :s 0.0003 -0.9863 0.0585 -0.2604 -0.1674 -0.2842 0.1195
6 Cl :s 0.0009 0.0145 0.0481 0.4344 -0.7148 -0.1541 0.0568
7 Cl :s 0.0002 -0.0060 -0.0197 -0.1193 -0.1638 2.6295 -1.6959
8 Cl :pz -0.0001 0.0235 0.9892 0.1177 0.0842 0.0205 -0.0239
9 Cl :pz -0.0001 -0.0145 -0.0313 -0.0629 -0.6460 -0.0394 -0.4034
10 Cl :pz -0.0000 0.0029 0.0093 0.0964 0.1198 -0.6976 1.7819
11 Cl :dxx -0.0003 0.0023 -0.0004 0.0033 -0.0097 -0.0636 -0.0930
12 Cl :dyy -0.0003 0.0023 -0.0004 0.0033 -0.0097 -0.0636 -0.0930
13 Cl :dzz -0.0002 0.0041 0.0030 0.0159 0.0313 -0.0303 0.1439
Orbital 8 9 10 11 12 13
1 H :s -0.6699 -0.0000 -0.5330 -1.3110 0.4548 13.5555
2 H :s -0.3695 0.0000 -2.7812 0.0959 1.6174 -6.9176
3 H :pz -0.1020 -0.0000 -0.2895 1.5446 0.1979 2.6447
4 Cl :s -0.0847 0.0000 -0.2016 -0.2348 0.0483 -0.7560
5 Cl :s -0.5291 0.0000 -1.3247 -1.5709 -0.3565 -5.1474
6 Cl :s -1.2309 0.0000 -3.0776 -2.9930 -3.2449 -10.0925
7 Cl :s 2.8779 -0.0000 7.1721 3.2628 -3.0912 4.8032
8 Cl :pz -0.1854 -0.0000 0.0080 0.1165 0.0277 1.7106
9 Cl :pz -1.4519 -0.0000 0.4835 -0.3034 -0.0556 6.6831
10 Cl :pz 1.0679 0.0000 -1.7261 -0.6738 0.8196 -2.9462
11 Cl :dxx -0.0056 -0.5000 -0.3672 -0.1390 1.2354 0.4994
12 Cl :dyy -0.0056 0.5000 -0.3672 -0.1390 1.2354 0.4994
13 Cl :dzz -0.4344 -0.0000 0.0196 0.7727 1.1561 -0.8941
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0008 0.0417 0.1779 -0.1727 2.0999
2 Cl :px 0.9999 -0.0054 0.1497 0.0809 -0.4297
3 Cl :px -0.0014 0.9780 1.5684 0.6205 -1.9590
4 Cl :px -0.0004 -0.0037 -1.9432 -0.5472 0.8538
5 Cl :dxz -0.0009 -0.0212 -0.1169 0.8590 1.4168
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0008 0.0417 0.1779 -0.1727 2.0999
2 Cl :py 0.9999 -0.0054 0.1497 0.0809 -0.4297
3 Cl :py -0.0014 0.9780 1.5684 0.6205 -1.9590
4 Cl :py -0.0004 -0.0037 -1.9432 -0.5472 0.8538
5 Cl :dyz -0.0009 -0.0212 -0.1169 0.8590 1.4168
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:12:56 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster MP2 energy : -459.1168311444931192
Iter. 1: Coupled cluster CC2 energy : -459.1168302476109488
Iter. 2: Coupled cluster CC2 energy : -459.1171770960436334
Iter. 3: Coupled cluster CC2 energy : -459.1171865968410657
Iter. 4: Coupled cluster CC2 energy : -459.1171826382164340
Iter. 5: Coupled cluster CC2 energy : -459.1171827701959387
Iter. 6: Coupled cluster CC2 energy : -459.1171828344673713
Iter. 7: Coupled cluster CC2 energy : -459.1171828269763182
CC2 energy converged to within 0.10D-07 is -459.117182826976
Final 2-norm of the CC vector function: 7.30407783D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.9642442840
Total MP2 energy: -459.1168311445
Total CC2 energy: -459.1171828270
+--------------------------------------------+
! 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: 2705
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6175924557 16.8055455973
2 0.8255205861 22.4635578418
3 0.8464535555 23.0331729134
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.499590371275247
@@ 1 2 -458.291662240870664
@@ 1 3 -458.270729271521304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0073 %
Double Excitation Contribution : 2.9927 %
||T1||/||T2|| : 5.6934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.981912 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.067878 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.048910 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | 0.053105 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.048910 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | 0.053105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8491 %
Double Excitation Contribution : 2.1509 %
||T1||/||T2|| : 6.7448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.896091 |
| 2 2 | 1 2 | 44 | | -0.252132 |
| 3 3 | 1 2 | 50 | | -0.252136 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.054262 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.031579 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.031579 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.031307 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.029354 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.029354 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.031307 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.029354 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.029355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197837
Printed all double excitations greater than 0.029332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7702 %
Double Excitation Contribution : 1.2298 %
||T1||/||T2|| : 8.9619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.700081 |
| 3 3 | 1 2 | 50 | | -0.700076 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.024679 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.024679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022179
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6030839722 16.4107496785
2 0.7336136755 19.9626435852
3 0.7803322344 21.2339202411
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.514098854774204
@@ 1 2 -458.383569151495237
@@ 1 3 -458.336850592598182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1255 %
Double Excitation Contribution (+/-): 0.2127 % / 0.6618 %
||T1||/||T2|| : 10.6463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.982280 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.030353 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.019998 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.024103 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.025905 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.019998 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.024103 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.025905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6694 %
Double Excitation Contribution (+/-): 0.0833 % / 0.2474 %
||T1||/||T2|| : 17.3624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.793006 |
| 2 2 | 1 2 | 44 | | 0.399233 |
| 3 3 | 1 2 | 50 | | 0.399234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.011676 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.013301 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.013301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199669
Printed all double excitations greater than 0.011500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6096 %
Double Excitation Contribution (+/-): 0.0998 % / 0.2906 %
||T1||/||T2|| : 15.9724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | -0.551795 |
| 1 1 | 3 5 | 35 | | 0.200598 |
| 2 2 | 1 2 | 44 | | 0.563406 |
| 3 3 | 1 2 | 50 | | 0.563429 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 26 25 | (-) 350 | 0.003239 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.004858 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.003528 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.007943 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.006545 |
| 1 1 1 1 | 5 2 5 4 | 37 26 | (+) 692 | -0.003669 |
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003107 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | 0.002995 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.002997 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.008132 |
| 1 1 1 1 | 5 3 5 5 | 37 35 | (-) 701 | -0.003438 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003606 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.004572 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.002836 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.007122 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007399 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003597 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003926 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.004130 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.004913 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.002980 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.006503 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.008807 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.004679 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.009480 |
| 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.002975 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003139 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.005551 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.004338 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005271 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.002775 |
| 2 1 2 1 | 1 5 2 5 | 44 37 | (-) 983 | 0.002577 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.005657 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004145 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003990 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.004571 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.002836 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.007122 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007399 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003597 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003926 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.004129 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.004913 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.002980 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.006503 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.008807 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.004678 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.009480 |
| 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.002976 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003138 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.005551 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.004338 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005271 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.002775 |
| 3 1 3 1 | 1 5 2 5 | 50 37 | (-) 1262 | 0.002577 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.005657 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004146 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003990 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.008232 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | 0.002960 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | 0.002960 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | -0.004902 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | -0.003020 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | -0.005801 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | 0.002886 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | 0.007911 |
| 2 2 1 1 | 3 2 5 5 | 15 14 | (-) 1497 | 0.002562 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.005771 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.003408 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.008951 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.003539 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.003736 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.005277 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.003858 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.008498 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.004807 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.008587 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.003890 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004127 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003597 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.008951 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005271 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.008498 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.002775 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004127 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | 0.003530 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.004264 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.007005 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | 0.003203 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.004264 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.007004 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | 0.007783 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | 0.003203 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | -0.003022 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | -0.005803 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | 0.002887 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | 0.007911 |
| 3 3 1 1 | 3 2 5 5 | 15 14 | (-) 2058 | 0.002562 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003598 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.008953 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005271 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.008498 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.002775 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004127 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.005771 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.003408 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.008954 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.003540 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.003736 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.005277 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.003858 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.008498 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.004807 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.008587 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.003891 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004127 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.004265 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.007004 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | -0.003203 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | 0.003520 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.004265 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.007004 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | -0.003203 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | 0.002995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199609
Printed all double excitations greater than 0.002499
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4296018965 11.6900622627
2 0.6450216593 17.5519321959
3 0.8892866748 24.1987213809
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.687580930488764
@@ 2 2 -458.472161167640593
@@ 2 3 -458.227896152173287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0293 %
Double Excitation Contribution : 1.9707 %
||T1||/||T2|| : 7.0529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.987751 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.032337 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.062002 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | 0.030760 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.048236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5646 %
Double Excitation Contribution : 1.4354 %
||T1||/||T2|| : 8.2866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.978513 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.029663 |
| 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.024136 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.035572 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.034330 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.027565 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.027565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0707 %
Double Excitation Contribution : 1.9293 %
||T1||/||T2|| : 7.1297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.972810 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.032830 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.041933 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.030915 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.028898 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | -0.028144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198061
Printed all double excitations greater than 0.027780
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4149186909 11.2905119138
2 0.5924592212 16.1216354960
3 0.8555983779 23.2820161903
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.702264136081737
@@ 2 2 -458.524723605804695
@@ 2 3 -458.261584449082250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3974 %
Double Excitation Contribution (+/-): 0.1670 % / 0.4357 %
||T1||/||T2|| : 12.8427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.992050 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.015937 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.025542 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.019106 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.023848 |
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.017672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6719 %
Double Excitation Contribution (+/-): 0.0699 % / 0.2581 %
||T1||/||T2|| : 17.4304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.971055 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.015776 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.013221 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.013221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199672
Printed all double excitations greater than 0.011455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5035 %
Double Excitation Contribution (+/-): 0.1155 % / 0.3810 %
||T1||/||T2|| : 14.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.958549 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.017618 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.014468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.014093
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4296018965 11.6900622627
2 0.6450216593 17.5519321959
3 0.8892866748 24.1987213809
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.687580930488764
@@ 3 2 -458.472161167640593
@@ 3 3 -458.227896152173344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0293 %
Double Excitation Contribution : 1.9707 %
||T1||/||T2|| : 7.0529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.987751 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.032337 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.048236 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.062002 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | 0.030760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5646 %
Double Excitation Contribution : 1.4354 %
||T1||/||T2|| : 8.2866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.978513 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.027565 |
| 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.024136 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.029663 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.035572 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.034330 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.027565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0707 %
Double Excitation Contribution : 1.9293 %
||T1||/||T2|| : 7.1297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.972810 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.030915 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.028898 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.032830 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.041933 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | -0.028144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198061
Printed all double excitations greater than 0.027780
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4149186909 11.2905119138
2 0.5924592212 16.1216354960
3 0.8555983779 23.2820161903
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.702264136081794
@@ 3 2 -458.524723605804695
@@ 3 3 -458.261584449082250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3974 %
Double Excitation Contribution (+/-): 0.1670 % / 0.4357 %
||T1||/||T2|| : 12.8427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.992050 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.015937 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.023848 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.025542 |
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.017672 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.019106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6719 %
Double Excitation Contribution (+/-): 0.0699 % / 0.2581 %
||T1||/||T2|| : 17.4304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.971055 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.013221 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.015776 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.013221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199672
Printed all double excitations greater than 0.011455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5035 %
Double Excitation Contribution (+/-): 0.1155 % / 0.3810 %
||T1||/||T2|| : 14.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.958549 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.017618 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.014468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.014093
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8459966638 23.0207402580
2 0.8464535763 23.0331734809
3 0.9530469924 25.9337278807
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.271186163214281
@@ 4 2 -458.270729250664772
@@ 4 3 -458.164135834562103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6424 %
Double Excitation Contribution : 1.3576 %
||T1||/||T2|| : 8.5240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.697728 |
| 3 2 | 1 2 | 9 | | 0.697773 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.024626 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.024626 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.024625 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.024625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6052 %
Double Excitation Contribution : 1.3948 %
||T1||/||T2|| : 8.4080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699406 |
| 3 2 | 1 2 | 9 | | 0.699581 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.024661 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.024655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6552 %
Double Excitation Contribution : 1.3448 %
||T1||/||T2|| : 8.5651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.698090 |
| 3 2 | 2 2 | 10 | | -0.698099 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.025513 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.025513 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.025513 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.025513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023193
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8088166521 22.0090206768
2 0.8481444726 23.0791851090
3 0.9100669557 24.7641815885
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.308366174835726
@@ 4 2 -458.269038354393956
@@ 4 3 -458.207115871271014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6451 %
Double Excitation Contribution (+/-): 0.0862 % / 0.2687 %
||T1||/||T2|| : 16.7573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699866 |
| 3 2 | 1 2 | 9 | | 0.699867 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.002881 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.008069 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.002881 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.002970 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.004755 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.002970 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.008037 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.004755 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.008069 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.008037 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.002555 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.006750 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.004378 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.006723 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.004816 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005190 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.011700 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.002588 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.004156 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.003411 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.006760 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.005115 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.007765 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.005504 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.002566 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.002877 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003089 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004367 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (+) 462 | 0.002515 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005190 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.011700 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.002588 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.005114 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.007765 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (+) 542 | 0.002515 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.002555 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005504 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.006750 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004156 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.002566 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.004378 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.003411 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.002877 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.006723 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.006760 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003089 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004816 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004367 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005979 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.002756 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004071 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004383 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.005187 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.002976 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.008590 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005979 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.005188 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.006134 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.002901 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.002975 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.002756 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011898 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.008591 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.006134 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.006082 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.008274 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004071 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.002901 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | -0.008471 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.008274 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004383 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003670 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005202 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.006897 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.002714 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.007908 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003074 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.002385 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.002765 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003000 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.003543 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.005605 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.004756 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.005532 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.004462 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.003284 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004346 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005734 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.004384 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | -0.002480 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003887 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003289 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.004952 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003887 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003289 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003670 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005202 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.006897 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.002714 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.004462 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.003284 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.003543 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.005605 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004756 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.005532 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.007908 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.003074 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | 0.002385 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.004952 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002765 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.004384 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.002479 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004346 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005734 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199645
Printed all double excitations greater than 0.002383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5890 %
Double Excitation Contribution (+/-): 0.0854 % / 0.3256 %
||T1||/||T2|| : 15.5659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701312 |
| 3 2 | 1 2 | 9 | | -0.701311 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.010415 |
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.004107 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.008051 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.004107 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.003116 |
| 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | 0.003762 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005326 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.003116 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.008057 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005326 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.008051 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.008057 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.002653 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.006975 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.004453 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.006946 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004961 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005378 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.006946 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004339 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003494 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006942 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.006942 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005688 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | 0.002649 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.003046 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003082 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004455 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003082 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005377 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.006946 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.006942 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003082 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.002653 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005689 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.006975 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004339 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.002649 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.004453 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.003494 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003046 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.006946 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.006942 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003082 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004961 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004455 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.006151 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003178 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004902 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004311 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.008935 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.008860 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.006866 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.006511 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.006151 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006151 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.010873 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.006867 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.005745 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.006188 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.006511 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004092 |
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | -0.003758 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.003178 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.004502 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.003178 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.006151 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003178 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.008935 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.004311 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004902 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.005938 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.005745 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | 0.004106 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.004502 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.004311 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | 0.003064 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004311 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.007005 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.005657 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003787 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005378 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007006 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.002740 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.011063 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.002809 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002793 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003184 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | 0.003649 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005728 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004837 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005657 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.004020 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004247 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.004478 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.005851 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003065 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006093 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.002879 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | 0.002639 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.007005 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.005657 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.003979 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.003441 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005043 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003979 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003441 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003787 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005377 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.007005 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.002740 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.004020 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.004247 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.003649 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.005728 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004837 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.005657 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.011063 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.002809 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005043 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002793 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | -0.003065 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006093 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | -0.002879 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.002639 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004478 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005852 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199589
Printed all double excitations greater than 0.002564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7238 %
Double Excitation Contribution (+/-): 0.0567 % / 0.2195 %
||T1||/||T2|| : 19.0026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.695431 |
| 3 2 | 2 2 | 10 | | 0.695427 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.011972 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.011972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199724
Printed all double excitations greater than 0.010510
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -459.1171828269763182
Iter. 1: Coupled cluster CCSD energy : -459.1286700963573821
Iter. 2: Coupled cluster CCSD energy : -459.1309023049919915
Iter. 3: Coupled cluster CCSD energy : -459.1309665224222272
Iter. 4: Coupled cluster CCSD energy : -459.1309615941067932
Iter. 5: Coupled cluster CCSD energy : -459.1309603949085840
Iter. 6: Coupled cluster CCSD energy : -459.1309611030540054
Iter. 7: Coupled cluster CCSD energy : -459.1309610477564433
Iter. 8: Coupled cluster CCSD energy : -459.1309610461194666
CCSD energy converged to within 0.10D-07 is -459.130961046119
Final 2-norm of the CC vector function: 5.29721095D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.9642442840
Total RSTAR energy: -459.1171828270
Total CCSD energy: -459.1309610461
+--------------------------------------------+
! 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: 2705
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6071517391 16.5214392451
2 0.8148637046 22.1735693440
3 0.8415076751 22.8985886614
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.523809307065676
@@ 1 2 -458.316097341543582
@@ 1 3 -458.289453371069271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0771 %
Double Excitation Contribution : 4.9229 %
||T1||/||T2|| : 4.3947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.972295 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.086253 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.052901 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | 0.069537 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.052901 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | 0.069537 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.045524 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.045524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195015
Printed all double excitations greater than 0.044375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7818 %
Double Excitation Contribution : 4.2182 %
||T1||/||T2|| : 4.7652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.888375 |
| 2 2 | 1 2 | 44 | | -0.247095 |
| 3 3 | 1 2 | 50 | | -0.247095 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.079929 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | 0.041744 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | 0.041744 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.047487 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.045428 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.045428 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.047487 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.045428 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.045428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195736
Printed all double excitations greater than 0.041076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6082 %
Double Excitation Contribution : 2.3918 %
||T1||/||T2|| : 6.3883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.696595 |
| 3 3 | 1 2 | 50 | | -0.696595 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 4 | 44 25 | 971 | 0.007608 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.006699 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.006232 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | 980 | 0.011861 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | 981 | 0.012020 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | 1250 | -0.007608 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.006699 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.006232 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | 1259 | -0.011861 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | 1260 | -0.012020 |
| 2 2 2 2 | 1 1 2 2 | 44 44 | 990 | 0.026751 |
| 2 2 2 2 | 2 1 2 2 | 45 44 | 1034 | 0.016968 |
| 2 2 2 2 | 2 2 2 2 | 45 45 | 1035 | -0.016015 |
| 2 2 2 2 | 3 2 2 2 | 46 45 | 1080 | 0.006804 |
| 3 3 3 3 | 1 1 2 2 | 50 50 | 1275 | -0.026751 |
| 3 3 3 3 | 2 1 2 2 | 51 50 | 1325 | -0.016968 |
| 3 3 3 3 | 2 2 2 2 | 51 51 | 1326 | 0.016015 |
| 3 3 3 3 | 3 2 2 2 | 52 51 | 1377 | -0.006804 |
| 2 2 1 1 | 1 1 4 4 | 10 10 | 1433 | 0.011854 |
| 2 2 1 1 | 2 1 4 4 | 11 10 | 1443 | -0.010484 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | 1479 | -0.018326 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | 1467 | -0.009251 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | 1482 | 0.021707 |
| 2 2 1 1 | 3 1 5 5 | 15 13 | 1496 | 0.006766 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | 1688 | -0.014004 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | 1713 | 0.007177 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | 1739 | -0.016439 |
| 1 2 2 1 | 1 1 2 5 | 24 13 | 1667 | -0.007527 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | 1691 | 0.012277 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | 1742 | 0.017529 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.012049 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.007940 |
| 1 2 2 1 | 3 2 2 5 | 26 14 | 1717 | -0.007386 |
| 1 2 2 1 | 4 2 2 5 | 27 14 | 1743 | -0.007832 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | 1770 | -0.009460 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.028813 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | 1919 | -0.020600 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.017947 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.026137 |
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.028714 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | 0.028032 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.019168 |
| 1 1 2 2 | 5 2 2 2 | 28 25 | 1781 | -0.016524 |
| 1 1 2 2 | 5 3 2 2 | 28 26 | 1782 | 0.014108 |
| 1 1 2 2 | 4 4 2 2 | 27 27 | 1756 | -0.013123 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | 1783 | -0.023359 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.013362 |
| 4 1 3 2 | 1 3 2 2 | 33 26 | 1932 | 0.007063 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | 1934 | 0.008939 |
| 4 4 3 3 | 1 1 2 2 | 33 33 | 1939 | 0.012914 |
| 3 3 1 1 | 1 1 4 4 | 10 10 | 1994 | -0.011854 |
| 3 3 1 1 | 2 1 4 4 | 11 10 | 2004 | 0.010484 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | 2040 | 0.018326 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | 2028 | 0.009251 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | 2043 | -0.021707 |
| 3 3 1 1 | 3 1 5 5 | 15 13 | 2057 | -0.006766 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.028813 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | 2088 | 0.020600 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | 2300 | 0.014004 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | 2327 | -0.007177 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | 2355 | -0.016439 |
| 1 3 3 1 | 1 1 2 5 | 26 13 | 2277 | 0.007527 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | 2303 | -0.012277 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | 2358 | 0.017529 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.012049 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.007940 |
| 1 3 3 1 | 3 2 2 5 | 28 14 | 2331 | 0.007386 |
| 1 3 3 1 | 4 2 2 5 | 29 14 | 2359 | -0.007832 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | 2388 | 0.009460 |
| 4 4 2 2 | 1 1 2 2 | 17 17 | 2092 | -0.012914 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.013362 |
| 1 4 3 2 | 3 1 2 2 | 28 17 | 2334 | -0.007063 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | 2391 | -0.008939 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.017947 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.026137 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.028714 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | 0.028032 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.019168 |
| 1 1 3 3 | 5 2 2 2 | 30 27 | 2401 | 0.016524 |
| 1 1 3 3 | 5 3 2 2 | 30 28 | 2402 | -0.014108 |
| 1 1 3 3 | 4 4 2 2 | 29 29 | 2374 | 0.013123 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | 2403 | -0.023359 |
| 3 4 2 1 | 1 1 2 4 | 9 4 | 2540 | -0.020790 |
| 3 4 2 1 | 1 1 2 5 | 9 5 | 2541 | 0.018331 |
| 2 4 3 1 | 1 1 2 4 | 15 4 | 2609 | 0.020790 |
| 2 4 3 1 | 1 1 2 5 | 15 5 | 2610 | -0.018331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.197594
Printed all double excitations greater than 0.006186
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5940010928 16.1635919581
2 0.7294866627 19.8503418548
3 0.7761056491 21.1189090042
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.536959953292524
@@ 1 2 -458.401474383417110
@@ 1 3 -458.354855397056440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6665 %
Double Excitation Contribution (+/-): 0.2190 % / 1.1145 %
||T1||/||T2|| : 8.6019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.981843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.038456 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.027436 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.034517 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.027436 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.034517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3969 %
Double Excitation Contribution (+/-): 0.1071 % / 0.4960 %
||T1||/||T2|| : 12.8382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.820674 |
| 2 2 | 1 2 | 44 | | 0.369384 |
| 3 3 | 1 2 | 50 | | 0.369383 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018048 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017321 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | 0.016311 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017321 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | 0.016311 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.015651 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.015651 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.015651 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.015651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3708 %
Double Excitation Contribution (+/-): 0.1142 % / 0.5149 %
||T1||/||T2|| : 12.5673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | -0.508883 |
| 2 2 | 1 2 | 44 | | 0.585098 |
| 3 3 | 1 2 | 50 | | 0.585111 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.005813 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.004955 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.010057 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.008567 |
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003518 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | 0.004084 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.012726 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003349 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005312 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003290 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006719 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007824 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003750 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003991 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.004696 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005272 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004554 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.004679 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.011076 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006189 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.012970 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003497 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.007674 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006385 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005130 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003540 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006104 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004051 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003983 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005312 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003290 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006719 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007824 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003750 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003991 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.004696 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005272 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004554 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.004678 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.011076 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006189 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.012970 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003497 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.007674 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006385 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005130 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003540 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006104 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004051 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003983 |
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | -0.003257 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.011408 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | 0.003854 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | 0.003854 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | -0.005472 |
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | -0.003257 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | -0.006769 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | 0.004496 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | 0.010224 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007552 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005294 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011423 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.004940 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005786 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007983 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.006666 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011249 |
| 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003349 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003824 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007016 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013252 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005412 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004681 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003750 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011423 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005130 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011249 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003540 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004681 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | 0.005265 |
| 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | -0.003318 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.005621 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.010370 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | 0.003941 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.005621 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.010370 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | 0.009995 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | 0.003941 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | -0.006769 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | 0.004496 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | 0.010224 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003750 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011423 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005130 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011249 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003540 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004681 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007552 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005294 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011423 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.004940 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005786 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007983 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.006666 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011249 |
| 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003349 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003824 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007016 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013252 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005412 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004681 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.005621 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.010370 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | -0.003941 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | 0.005265 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | -0.003318 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.005621 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.010370 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | -0.003941 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | 0.004084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.003173
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.4263883624 11.6026175508
2 0.6414755834 17.4554385615
3 0.8802712801 23.9534000127
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.704572683761853
@@ 2 2 -458.489485462710263
@@ 2 3 -458.250689765985044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1636 %
Double Excitation Contribution : 2.8364 %
||T1||/||T2|| : 5.8529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.983302 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.077008 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | 0.036113 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.053731 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.034371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5363 %
Double Excitation Contribution : 2.4637 %
||T1||/||T2|| : 6.2920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.974088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.042411 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | 0.032243 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.049308 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.048891 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032404 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197521
Printed all double excitations greater than 0.031392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2724 %
Double Excitation Contribution : 3.7276 %
||T1||/||T2|| : 5.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.964575 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.048886 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.062876 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.043646 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.042774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196237
Printed all double excitations greater than 0.038614
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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 0.4123695533 11.2211463526
2 0.5903471310 16.0641625983
3 0.8479629998 23.0742469837
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.718591492771623
@@ 2 2 -458.540613915139431
@@ 2 3 -458.282998046308307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2104 %
Double Excitation Contribution (+/-): 0.1669 % / 0.6227 %
||T1||/||T2|| : 11.2090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.991085 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.030908 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.018885 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.027705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4889 %
Double Excitation Contribution (+/-): 0.0722 % / 0.4389 %
||T1||/||T2|| : 13.9520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.970986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.020984 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | 0.015335 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016696 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0945 %
Double Excitation Contribution (+/-): 0.1315 % / 0.7740 %
||T1||/||T2|| : 10.4613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.958650 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.019533 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027895 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.025076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019031
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.4263883624 11.6026175508
2 0.6414755834 17.4554385615
3 0.8802712801 23.9534000127
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.704572683761853
@@ 3 2 -458.489485462710263
@@ 3 3 -458.250689765985044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1636 %
Double Excitation Contribution : 2.8364 %
||T1||/||T2|| : 5.8529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.983302 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.034371 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.053731 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.077008 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | 0.036113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5363 %
Double Excitation Contribution : 2.4637 %
||T1||/||T2|| : 6.2920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.974088 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | 0.032243 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032404 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.042411 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.049308 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.048891 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197521
Printed all double excitations greater than 0.031392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2724 %
Double Excitation Contribution : 3.7276 %
||T1||/||T2|| : 5.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.964575 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.043646 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.042774 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.048886 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.062876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196237
Printed all double excitations greater than 0.038614
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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 0.4123695533 11.2211463526
2 0.5903471310 16.0641625983
3 0.8479629998 23.0742469837
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.718591492771623
@@ 3 2 -458.540613915139431
@@ 3 3 -458.282998046308307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2104 %
Double Excitation Contribution (+/-): 0.1669 % / 0.6227 %
||T1||/||T2|| : 11.2090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.991085 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.027705 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.030908 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.018885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4889 %
Double Excitation Contribution (+/-): 0.0722 % / 0.4389 %
||T1||/||T2|| : 13.9520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.970986 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | 0.015335 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016696 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.020984 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0945 %
Double Excitation Contribution (+/-): 0.1315 % / 0.7740 %
||T1||/||T2|| : 10.4613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.958650 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.019533 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.027895 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.025076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019031
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8401889554 22.8627044737
2 0.8415076251 22.8985873032
3 0.9471059210 25.7720631034
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.290772090743815
@@ 4 2 -458.289453420983648
@@ 4 3 -458.183855125134926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3396 %
Double Excitation Contribution : 2.6604 %
||T1||/||T2|| : 6.0489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.694055 |
| 3 2 | 1 2 | 9 | | 0.694054 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.007524 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.019522 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.007524 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009557 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.009557 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.023772 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.007077 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019522 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.023772 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007077 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014730 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008255 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.029913 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.029913 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006593 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012692 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021684 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021684 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014054 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008505 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.007023 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010534 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.029913 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021684 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006593 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014054 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014730 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012692 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008505 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008255 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.007023 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.029913 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021684 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010534 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029074 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018980 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.024152 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.014481 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007589 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029074 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029074 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.014481 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018980 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018980 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007589 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029074 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018980 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.024152 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.024152 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024152 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021197 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019180 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021197 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.023068 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.011543 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007041 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.013169 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.012466 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.011062 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019180 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.023068 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.007795 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006909 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.008178 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.013169 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021197 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019180 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021197 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.023068 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.007795 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.012466 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.011062 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019180 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.023068 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.011543 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007041 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008178 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.013169 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006909 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.013169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197322
Printed all double excitations greater than 0.006524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2433 %
Double Excitation Contribution : 2.7567 %
||T1||/||T2|| : 5.9393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695293 |
| 3 2 | 1 2 | 9 | | 0.695291 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.035831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197224
Printed all double excitations greater than 0.033206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3976 %
Double Excitation Contribution : 2.6024 %
||T1||/||T2|| : 6.1177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.694801 |
| 3 2 | 2 2 | 10 | | -0.694802 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.012843 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.012843 |
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | 0.008973 |
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | -0.008973 |
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.015550 |
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.014789 |
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.031789 |
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009034 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.031789 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011712 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.025245 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.030367 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.030367 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.031789 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.030367 |
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.015550 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011712 |
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.014789 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.025245 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.031789 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.030367 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009034 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.011752 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.016782 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.007467 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.013635 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.011752 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.011752 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.016782 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.016782 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.011752 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.016782 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.007467 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.013635 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.007467 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.007467 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.013635 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.013635 |
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.022681 |
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.023716 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.010646 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.022548 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.012860 |
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.011753 |
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.022681 |
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.006766 |
| 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | -0.006952 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.008849 |
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | 0.014842 |
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | 0.011813 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.009338 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.007870 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.010646 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.009250 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.008972 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.021218 |
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.023716 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.008849 |
| 3 1 2 1 | 2 7 2 4 | 10 31 | 1609 | 0.006492 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.012291 |
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013156 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | 0.020164 |
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.022681 |
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.023716 |
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007498 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.010646 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.009250 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009338 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.007870 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.010646 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.022548 |
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007498 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.012860 |
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.011753 |
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.022681 |
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.006766 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.008849 |
| 3 3 2 3 | 2 3 2 1 | 10 49 | 1915 | -0.006492 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | -0.020164 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.008972 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.021219 |
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.023716 |
| 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | 0.006952 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.008849 |
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | -0.014842 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.012291 |
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013156 |
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | -0.011813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.197380
Printed all double excitations greater than 0.006453
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8053670053 21.9151510125
2 0.8409760738 22.8841230557
3 0.9064769840 24.6664934893
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.325594040772387
@@ 4 2 -458.289984972315153
@@ 4 3 -458.224484062112651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4055 %
Double Excitation Contribution (+/-): 0.0926 % / 0.5019 %
||T1||/||T2|| : 12.9307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699614 |
| 3 2 | 1 2 | 9 | | 0.699614 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003518 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.009270 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.003518 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004625 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.004513 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.004625 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.011060 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.003418 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.004513 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009270 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.011060 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | 0.003418 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008510 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006480 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007435 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006281 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005013 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014626 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003215 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003486 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006109 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005597 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007932 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003709 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004721 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010839 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006555 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003502 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003650 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003821 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004907 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005013 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014626 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003486 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004721 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010839 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003215 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006555 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008510 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006109 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003502 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006480 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005597 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003650 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007435 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007932 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003821 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006281 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004907 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003709 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007342 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003244 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004591 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004721 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.007405 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004137 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.014164 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007342 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.007404 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009570 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003397 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004137 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.003244 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012999 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.014164 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009570 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.007176 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.011875 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004591 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003397 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | -0.008788 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.011875 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004721 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003922 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004358 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.010770 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.012159 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003477 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.003716 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004198 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003457 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006059 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006253 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006392 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009595 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.006042 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.004800 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004356 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006613 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | 0.003115 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.003985 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006446 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004095 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003154 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003925 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003134 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005196 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004095 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003154 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003925 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003134 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003922 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004358 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.010770 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.006042 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.004800 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006059 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006253 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006392 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009595 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.012159 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.003477 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | 0.003716 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005196 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004198 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | -0.003985 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006446 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004356 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006613 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | 0.003115 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.003084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1415 %
Double Excitation Contribution (+/-): 0.1218 % / 0.7366 %
||T1||/||T2|| : 10.7466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700893 |
| 3 2 | 1 2 | 9 | | -0.700893 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.023357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4848 %
Double Excitation Contribution (+/-): 0.0638 % / 0.4514 %
||T1||/||T2|| : 13.8964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.695970 |
| 3 2 | 2 2 | 10 | | 0.695970 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016342 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014355
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -459.1309610461194666
Iter. 1: Coupled cluster CC3 energy : -459.1330159014848391
Iter. 2: Coupled cluster CC3 energy : -459.1331410655162131
Iter. 3: Coupled cluster CC3 energy : -459.1331597961299167
Iter. 4: Coupled cluster CC3 energy : -459.1331595769797786
Iter. 5: Coupled cluster CC3 energy : -459.1331597152217228
Iter. 6: Coupled cluster CC3 energy : -459.1331597151799997
CC3 energy converged to within 0.10D-07 is -459.133159715180
Final 2-norm of the CC vector function: 1.40368625D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.9642442840
Total RSTAR energy: -459.1309610461
Total CC3 energy: -459.1331597152
+--------------------------------------------+
! 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: 2705
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.841508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6063033890 16.4983544668
2 0.8137740331 22.1439178753
3 0.8392754439 22.8378465619
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.526856326145548
@@ 1 2 -458.319385682060329
@@ 1 3 -458.293884271281854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4548 %
Double Excitation Contribution : 5.5452 %
||T1||/||T2|| : 4.1272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969093 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091833 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.057839 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | 0.073952 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.057839 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | 0.073952 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.048246 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.048246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194376
Printed all double excitations greater than 0.047097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4374 %
Double Excitation Contribution : 4.5626 %
||T1||/||T2|| : 4.5735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.884673 |
| 2 2 | 1 2 | 44 | | -0.250687 |
| 3 3 | 1 2 | 50 | | -0.250687 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.083353 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | 0.043328 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | 0.043328 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.049312 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.047129 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.047129 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.049312 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.047129 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.047129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195384
Printed all double excitations greater than 0.042721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2728 %
Double Excitation Contribution : 2.7272 %
||T1||/||T2|| : 5.9723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.695342 |
| 3 3 | 1 2 | 50 | | -0.695342 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.034448 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.034448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197254
Printed all double excitations greater than 0.033028
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.839275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606304 16.498361
2 0.813775 22.143944
3 0.839277 22.837898
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -458.293882395023502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4548 %
Double Excitation Contribution : 5.5452 %
||T1||/||T2|| : 4.1272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969093 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091833 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.057839 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | 0.073952 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.057839 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | 0.073952 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.048246 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.048246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194376
Printed all double excitations greater than 0.047097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4374 %
Double Excitation Contribution : 4.5626 %
||T1||/||T2|| : 4.5735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.884673 |
| 2 2 | 1 2 | 44 | | -0.250687 |
| 3 3 | 1 2 | 50 | | -0.250687 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.083353 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | 0.043328 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | 0.043328 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.049312 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.047129 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.047129 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.049312 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.047129 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.047129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195384
Printed all double excitations greater than 0.042721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2728 %
Double Excitation Contribution : 2.7272 %
||T1||/||T2|| : 5.9723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.695342 |
| 3 3 | 1 2 | 50 | | -0.695342 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.034448 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.034448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197254
Printed all double excitations greater than 0.033028
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.813775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606317 16.498726
2 0.813790 22.144347
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.319369901486198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4603 %
Double Excitation Contribution : 5.5397 %
||T1||/||T2|| : 4.1293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091784 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.057791 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | 0.073917 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.057791 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | 0.073917 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.048226 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.048226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194381
Printed all double excitations greater than 0.047073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4399 %
Double Excitation Contribution : 4.5601 %
||T1||/||T2|| : 4.5749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.884696 |
| 2 2 | 1 2 | 44 | | -0.250676 |
| 3 3 | 1 2 | 50 | | -0.250676 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.083330 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | 0.043315 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | 0.043315 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.049297 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.047116 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.047116 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.049297 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.047116 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.047116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195387
Printed all double excitations greater than 0.042709
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606404 16.501093
Converged root to diff. -0.000087 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.526755682042051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5026 %
Double Excitation Contribution : 5.4974 %
||T1||/||T2|| : 4.1461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969338 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091444 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.057430 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | 0.073638 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.057430 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | 0.073638 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.048045 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.048045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.194425
Printed all double excitations greater than 0.046893
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.776106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5934088562 16.1474763807
2 0.7284563398 19.8223053415
3 0.7749383491 21.0871451573
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.539750858940067
@@ 1 2 -458.404703375414954
@@ 1 3 -458.358221366046166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4989 %
Double Excitation Contribution (+/-): 0.2470 % / 1.2541 %
||T1||/||T2|| : 8.1005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.980921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.041010 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.029874 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.036684 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.029874 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.036684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3641 %
Double Excitation Contribution (+/-): 0.1123 % / 0.5236 %
||T1||/||T2|| : 12.5006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.815352 |
| 2 2 | 1 2 | 44 | | 0.375263 |
| 3 3 | 1 2 | 50 | | 0.375263 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018635 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017715 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | 0.016806 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017715 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | 0.016806 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.016029 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.016029 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.016029 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.016029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.015948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3247 %
Double Excitation Contribution (+/-): 0.1202 % / 0.5552 %
||T1||/||T2|| : 12.1276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | -0.513820 |
| 2 2 | 1 2 | 44 | | 0.582984 |
| 3 3 | 1 2 | 50 | | 0.582990 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.006079 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.005222 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.010423 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.008858 |
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003547 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | 0.004182 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.013296 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003430 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005454 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003434 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006933 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.008098 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003663 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004499 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.005295 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005483 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004786 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005206 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.011574 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006504 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.013675 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003524 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.008000 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006663 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005082 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003602 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006261 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004067 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004103 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005454 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003434 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006933 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.008098 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003663 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004499 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.005295 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005483 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004786 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005206 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.011574 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006504 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.013675 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003524 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.008000 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006663 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005082 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003602 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006261 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004067 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004103 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.011609 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | 0.003919 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | 0.003919 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | -0.005710 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | -0.006895 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | 0.004639 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | 0.010488 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007702 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005380 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011604 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.005070 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.006049 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008502 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.006833 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011470 |
| 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003440 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003797 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007695 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013842 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005661 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004715 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003663 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011604 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005082 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011470 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003602 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004715 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | 0.005898 |
| 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | -0.003578 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.006141 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.010853 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | 0.004170 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.006140 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.010853 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | 0.010169 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | 0.004170 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | -0.006895 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | 0.004639 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | 0.010488 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003663 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011604 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005082 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011470 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003602 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004715 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007702 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005380 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011604 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.005070 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.006049 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008502 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.006833 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011470 |
| 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003440 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003797 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007695 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013843 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005661 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004715 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.006141 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.010853 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | -0.004170 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | 0.005898 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | -0.003578 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.006141 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.010853 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | -0.004170 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | 0.004182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.003287
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.774938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593408 16.147454
2 0.728457 19.822315
3 0.774939 21.087154
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -458.358221023855037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4989 %
Double Excitation Contribution (+/-): 0.2470 % / 1.2541 %
||T1||/||T2|| : 8.1005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.980921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.041010 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.029874 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.036684 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.029874 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.036684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3641 %
Double Excitation Contribution (+/-): 0.1123 % / 0.5236 %
||T1||/||T2|| : 12.5006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.815355 |
| 2 2 | 1 2 | 44 | | 0.375260 |
| 3 3 | 1 2 | 50 | | 0.375260 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018635 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017715 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | 0.016806 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017715 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | 0.016806 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.016029 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.016029 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.016029 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.016029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.015948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3247 %
Double Excitation Contribution (+/-): 0.1202 % / 0.5552 %
||T1||/||T2|| : 12.1276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | -0.513818 |
| 2 2 | 1 2 | 44 | | 0.582985 |
| 3 3 | 1 2 | 50 | | 0.582992 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.006079 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.005222 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.010423 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.008858 |
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003547 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | 0.004182 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.013296 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003430 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005454 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003434 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006933 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.008098 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003663 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004499 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.005295 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005483 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004786 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005206 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.011574 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006504 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.013675 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003524 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.008000 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006663 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005082 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003602 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006261 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004067 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004103 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005454 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003434 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006933 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.008098 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003663 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004499 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.005295 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005483 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004786 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005206 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.011574 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006504 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.013675 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003524 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.008000 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006663 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005082 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003602 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006261 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004067 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004103 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.011609 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | 0.003919 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | 0.003919 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | -0.005710 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | -0.006895 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | 0.004639 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | 0.010488 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007702 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005380 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011604 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.005070 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.006049 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008502 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.006833 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011470 |
| 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003440 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003797 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007695 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013842 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005661 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004715 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003663 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011604 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005082 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011470 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003602 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004715 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | 0.005898 |
| 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | -0.003578 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.006140 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.010853 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | 0.004170 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.006140 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.010853 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | 0.010169 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | 0.004170 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | -0.006895 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | 0.004639 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | 0.010488 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003663 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011604 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005082 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011470 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003602 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004715 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007702 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005380 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011604 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.005070 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.006049 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008502 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.006833 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011470 |
| 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003440 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003797 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007695 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013842 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005661 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004715 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.006141 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.010853 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | -0.004170 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | 0.005898 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | -0.003578 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.006141 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.010853 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | -0.004170 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | 0.004182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.003287
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.728457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593423 16.147872
2 0.728471 19.822698
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.404688947901548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5013 %
Double Excitation Contribution (+/-): 0.2465 % / 1.2522 %
||T1||/||T2|| : 8.1071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.980937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040977 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.029835 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.036659 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.029835 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.036659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3641 %
Double Excitation Contribution (+/-): 0.1123 % / 0.5236 %
||T1||/||T2|| : 12.5008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.815355 |
| 2 2 | 1 2 | 44 | | 0.375262 |
| 3 3 | 1 2 | 50 | | 0.375262 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018635 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017715 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | 0.016805 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017715 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | 0.016805 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.016029 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.016029 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.016029 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.016029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.015948
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.593423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593470 16.149152
Converged root to diff. -0.000047 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.539689274388195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5088 %
Double Excitation Contribution (+/-): 0.2453 % / 1.2459 %
||T1||/||T2|| : 8.1278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.980977 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040872 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.029717 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.036570 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.029717 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.036570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024423
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.880271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4254667952 11.5775404325
2 0.6395611870 17.4033451859
3 0.8789747544 23.9181197519
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.707692919989142
@@ 2 2 -458.493598528156269
@@ 2 3 -458.254184960813234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8818 %
Double Excitation Contribution : 3.1182 %
||T1||/||T2|| : 5.5740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.981853 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.081590 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | 0.037695 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.058073 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.036693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196857
Printed all double excitations greater than 0.035317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3846 %
Double Excitation Contribution : 2.6154 %
||T1||/||T2|| : 6.1020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.043407 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | 0.033124 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.051318 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.051287 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032874 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9604 %
Double Excitation Contribution : 4.0396 %
||T1||/||T2|| : 4.8739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.962485 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.041992 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.051433 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.065287 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.045245 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.043739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195919
Printed all double excitations greater than 0.040198
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.878975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425467 11.577552
2 0.639562 17.403373
3 0.878975 23.918135
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 -458.254184391169474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8818 %
Double Excitation Contribution : 3.1182 %
||T1||/||T2|| : 5.5740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.981853 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.081590 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | 0.037695 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.058073 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.036693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196857
Printed all double excitations greater than 0.035317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3846 %
Double Excitation Contribution : 2.6154 %
||T1||/||T2|| : 6.1020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.043407 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | 0.033124 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.051318 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.051287 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032874 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9604 %
Double Excitation Contribution : 4.0396 %
||T1||/||T2|| : 4.8739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.962486 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.041992 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.051433 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.065287 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.045245 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.043739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195919
Printed all double excitations greater than 0.040198
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.639562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425582 11.580688
2 0.639749 17.408458
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.639749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425582 11.580687
2 0.639749 17.408455
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -458.493410750035252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9044 %
Double Excitation Contribution : 3.0956 %
||T1||/||T2|| : 5.5950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.981971 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.081204 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | 0.037582 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.057697 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.036505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196880
Printed all double excitations greater than 0.035189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3954 %
Double Excitation Contribution : 2.6046 %
||T1||/||T2|| : 6.1150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973421 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.043337 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | 0.033067 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.051185 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.051090 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032842 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197378
Printed all double excitations greater than 0.032278
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425675 11.583213
Converged root to diff. -0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.707484446257354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9216 %
Double Excitation Contribution : 3.0784 %
||T1||/||T2|| : 5.6111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.982060 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.080907 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | 0.037502 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.057413 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.036361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035090
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.847963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4115757251 11.1995451862
2 0.5888853924 16.0243866671
3 0.8470440190 23.0492402429
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.721583990117608
@@ 2 2 -458.544274322820058
@@ 2 3 -458.286115696211368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1308 %
Double Excitation Contribution (+/-): 0.1844 % / 0.6848 %
||T1||/||T2|| : 10.6795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.990657 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032744 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020575 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.029879 |
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.018709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4624 %
Double Excitation Contribution (+/-): 0.0747 % / 0.4629 %
||T1||/||T2|| : 13.6024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.970886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.021781 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | 0.015744 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016938 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0148 %
Double Excitation Contribution (+/-): 0.1426 % / 0.8426 %
||T1||/||T2|| : 10.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.957666 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.021257 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029243 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.026073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019851
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.847044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411576 11.199543
2 0.588886 16.024400
3 0.847044 23.049241
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -458.286115678188821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1308 %
Double Excitation Contribution (+/-): 0.1844 % / 0.6848 %
||T1||/||T2|| : 10.6795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.990657 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032744 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020575 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.029879 |
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.018709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4624 %
Double Excitation Contribution (+/-): 0.0747 % / 0.4629 %
||T1||/||T2|| : 13.6024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.970886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.021781 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | 0.015744 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016938 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0148 %
Double Excitation Contribution (+/-): 0.1426 % / 0.8426 %
||T1||/||T2|| : 10.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.957667 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.021257 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029243 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.026073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019851
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411688 11.202588
2 0.589061 16.029158
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.589061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411688 11.202588
2 0.589061 16.029156
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -458.544099045845599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1376 %
Double Excitation Contribution (+/-): 0.1829 % / 0.6795 %
||T1||/||T2|| : 10.7215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.990695 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032581 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020413 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.029684 |
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.018611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4644 %
Double Excitation Contribution (+/-): 0.0744 % / 0.4612 %
||T1||/||T2|| : 13.6275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.970908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.021725 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | 0.015717 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016919 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014637
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411758 11.204515
Converged root to diff. -0.000071 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.721401338636042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1414 %
Double Excitation Contribution (+/-): 0.1820 % / 0.6765 %
||T1||/||T2|| : 10.7459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.990716 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032492 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020328 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.029580 |
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.018554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018532
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.880271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4254667952 11.5775404325
2 0.6395611870 17.4033451859
3 0.8789747544 23.9181197519
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.707692919989142
@@ 3 2 -458.493598528156269
@@ 3 3 -458.254184960813234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8818 %
Double Excitation Contribution : 3.1182 %
||T1||/||T2|| : 5.5740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.981853 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.036693 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.058073 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.081590 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | 0.037695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196857
Printed all double excitations greater than 0.035317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3846 %
Double Excitation Contribution : 2.6154 %
||T1||/||T2|| : 6.1020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973362 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | 0.033124 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032874 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.043407 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.051318 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.051287 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9604 %
Double Excitation Contribution : 4.0396 %
||T1||/||T2|| : 4.8739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.962485 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.045245 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.043739 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.041992 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.051433 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.065287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195919
Printed all double excitations greater than 0.040198
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.878975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425467 11.577552
2 0.639562 17.403373
3 0.878975 23.918135
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 -458.254184391169474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8818 %
Double Excitation Contribution : 3.1182 %
||T1||/||T2|| : 5.5740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.981853 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.036693 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.058073 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.081590 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | 0.037695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196857
Printed all double excitations greater than 0.035317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3846 %
Double Excitation Contribution : 2.6154 %
||T1||/||T2|| : 6.1020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973362 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | 0.033124 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032874 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.043407 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.051318 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.051287 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9604 %
Double Excitation Contribution : 4.0396 %
||T1||/||T2|| : 4.8739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.962486 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.045245 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.043739 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.041992 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.051433 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.065287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195919
Printed all double excitations greater than 0.040198
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.639562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425582 11.580688
2 0.639749 17.408458
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.639749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425582 11.580687
2 0.639749 17.408455
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -458.493410750035252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9044 %
Double Excitation Contribution : 3.0956 %
||T1||/||T2|| : 5.5950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.981971 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.036505 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.057697 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.081204 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | 0.037582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196880
Printed all double excitations greater than 0.035189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3954 %
Double Excitation Contribution : 2.6046 %
||T1||/||T2|| : 6.1150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973421 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | 0.033067 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032842 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.043337 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.051185 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.051090 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197378
Printed all double excitations greater than 0.032278
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425675 11.583213
Converged root to diff. -0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.707484446257354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9216 %
Double Excitation Contribution : 3.0784 %
||T1||/||T2|| : 5.6111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.982060 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.036361 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.057413 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.080907 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | 0.037502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035090
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.847963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4115757251 11.1995451862
2 0.5888853924 16.0243866671
3 0.8470440190 23.0492402429
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.721583990117608
@@ 3 2 -458.544274322820058
@@ 3 3 -458.286115696211368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1308 %
Double Excitation Contribution (+/-): 0.1844 % / 0.6848 %
||T1||/||T2|| : 10.6795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.990657 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.029879 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032744 |
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.018709 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4624 %
Double Excitation Contribution (+/-): 0.0747 % / 0.4629 %
||T1||/||T2|| : 13.6024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.970886 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | 0.015744 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016938 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.021781 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0148 %
Double Excitation Contribution (+/-): 0.1426 % / 0.8426 %
||T1||/||T2|| : 10.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.957666 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.021257 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.029243 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.026073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019851
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.847044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411576 11.199543
2 0.588886 16.024400
3 0.847044 23.049241
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -458.286115678188821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1308 %
Double Excitation Contribution (+/-): 0.1844 % / 0.6848 %
||T1||/||T2|| : 10.6795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.990657 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.029879 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032744 |
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.018709 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4624 %
Double Excitation Contribution (+/-): 0.0747 % / 0.4629 %
||T1||/||T2|| : 13.6024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.970886 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | 0.015744 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016938 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.021781 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0148 %
Double Excitation Contribution (+/-): 0.1426 % / 0.8426 %
||T1||/||T2|| : 10.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.957667 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.021257 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.029243 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.026073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019851
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411688 11.202588
2 0.589061 16.029158
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.589061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411688 11.202588
2 0.589061 16.029156
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -458.544099045845655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1376 %
Double Excitation Contribution (+/-): 0.1829 % / 0.6795 %
||T1||/||T2|| : 10.7215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.990695 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.029684 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032581 |
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.018611 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4644 %
Double Excitation Contribution (+/-): 0.0744 % / 0.4612 %
||T1||/||T2|| : 13.6275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.970908 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | 0.015717 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016919 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.021725 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014637
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411758 11.204515
Converged root to diff. -0.000071 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.721401338636042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1414 %
Double Excitation Contribution (+/-): 0.1820 % / 0.6765 %
||T1||/||T2|| : 10.7459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.990716 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.029580 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032492 |
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.018554 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018532
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.947106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8381704300 22.8077776049
2 0.8391695986 22.8349663636
3 0.9452553634 25.7217068709
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.294989285152383
@@ 4 2 -458.293990116623945
@@ 4 3 -458.187904351747875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1772 %
Double Excitation Contribution : 2.8228 %
||T1||/||T2|| : 5.8673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693327 |
| 3 2 | 1 2 | 9 | | 0.693327 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.007799 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.019813 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.007799 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009963 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.009963 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.024389 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.007013 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019813 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.024389 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007013 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015132 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008515 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030410 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030410 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007122 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013246 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022079 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022079 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014420 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008769 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.007217 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010674 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030410 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022079 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007122 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014420 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015132 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013246 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008769 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008515 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.007217 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030410 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022079 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010674 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029577 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.020023 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.024507 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.018147 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.008405 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029577 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029577 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.018147 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.020023 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.006909 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.020023 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.008405 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029577 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.020023 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.024507 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.006909 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.024507 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024507 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021830 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019885 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021830 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.023695 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.011846 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007419 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.013660 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.012896 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.011420 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019885 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.023695 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.008247 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007341 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.008530 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.013660 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021830 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019885 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006767 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006767 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021830 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.023695 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.008247 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.012896 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.011420 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019885 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.023695 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.011846 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007419 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008530 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.013660 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007341 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.013660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.006721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8085 %
Double Excitation Contribution : 3.1915 %
||T1||/||T2|| : 5.5076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693680 |
| 3 2 | 1 2 | 9 | | 0.693680 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.053720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196783
Printed all double excitations greater than 0.035729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2818 %
Double Excitation Contribution : 2.7182 %
||T1||/||T2|| : 5.9824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.694115 |
| 3 2 | 2 2 | 10 | | -0.694115 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.012949 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.012949 |
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | 0.008916 |
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | -0.008916 |
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.016063 |
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.015091 |
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032351 |
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009289 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032351 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.012105 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.025945 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.031050 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.031050 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032351 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.031050 |
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.016063 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.012105 |
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.015091 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.025945 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032351 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.031050 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009289 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.012400 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.017035 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.007622 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.013604 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.012400 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.012400 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.017035 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.017035 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.012400 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.017035 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.007622 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.013604 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.007622 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.007622 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.013604 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.013604 |
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023308 |
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.024511 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.011154 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.022973 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.013321 |
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.011895 |
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023308 |
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.007021 |
| 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | -0.006916 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.008873 |
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | 0.014982 |
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | 0.011894 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.010122 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.008103 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.011154 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.009416 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009024 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.021559 |
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.024511 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.006640 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.008873 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.012527 |
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013280 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | 0.020361 |
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023308 |
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.024511 |
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007657 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.011154 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.009416 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.010122 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.008103 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.011154 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.022973 |
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007657 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.013321 |
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.011895 |
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023308 |
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.007021 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.006640 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.008873 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | -0.020361 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009024 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.021559 |
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.024511 |
| 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | 0.006916 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.008873 |
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | -0.014982 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.012527 |
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013280 |
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | -0.011894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197263
Printed all double excitations greater than 0.006595
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.945255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838172 22.807815
2 0.839171 22.835016
3 0.945257 25.721745
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -458.187902954907827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1772 %
Double Excitation Contribution : 2.8228 %
||T1||/||T2|| : 5.8673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693327 |
| 3 2 | 1 2 | 9 | | 0.693327 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.007799 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.019813 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.007799 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009963 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.009963 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.024389 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.007013 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019813 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.024389 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007013 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015132 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008515 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030410 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030410 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007122 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013246 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022079 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022079 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014420 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008769 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.007217 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010674 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030410 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022079 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007122 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014420 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015132 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013246 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008769 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008515 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.007217 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030410 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022079 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010674 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029577 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.020023 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.024507 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.018147 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.008405 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029577 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029577 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.018147 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.020023 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.006909 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.020023 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.008405 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029577 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.020023 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.024507 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.006909 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.024507 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024507 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021830 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019885 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021830 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.023695 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.011846 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007419 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.013660 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.012896 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.011420 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019885 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.023695 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.008247 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007341 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.008530 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.013660 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021830 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019885 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006767 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006767 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021830 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.023695 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.008247 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.012896 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.011420 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019885 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.023695 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.011846 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007419 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008530 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.013660 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007341 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.013660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.006721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8085 %
Double Excitation Contribution : 3.1915 %
||T1||/||T2|| : 5.5076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693680 |
| 3 2 | 1 2 | 9 | | 0.693680 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.053720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196783
Printed all double excitations greater than 0.035729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2818 %
Double Excitation Contribution : 2.7182 %
||T1||/||T2|| : 5.9824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.694115 |
| 3 2 | 2 2 | 10 | | -0.694116 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.012949 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.012949 |
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | 0.008916 |
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | -0.008916 |
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.016063 |
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.015091 |
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032351 |
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009289 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032351 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.012105 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.025945 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.031050 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.031050 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032351 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.031050 |
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.016063 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.012105 |
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.015091 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.025945 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032351 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.031050 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009289 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.012400 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.017035 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.007622 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.013603 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.012400 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.012400 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.017035 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.017035 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.012400 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.017035 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.007622 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.013603 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.007622 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.007622 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.013603 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.013603 |
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023308 |
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.024511 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.011154 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.022973 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.013321 |
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.011895 |
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023308 |
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.007021 |
| 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | -0.006916 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.008873 |
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | 0.014982 |
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | 0.011894 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.010122 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.008103 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.011154 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.009417 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009024 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.021559 |
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.024511 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.006640 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.008873 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.012527 |
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013280 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | 0.020361 |
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023308 |
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.024511 |
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007657 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.011154 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.009416 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.010122 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.008103 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.011154 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.022973 |
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007657 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.013321 |
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.011895 |
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023308 |
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.007021 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.006640 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.008873 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | -0.020361 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009024 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.021559 |
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.024511 |
| 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | 0.006916 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.008873 |
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | -0.014982 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.012527 |
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013280 |
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | -0.011894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197263
Printed all double excitations greater than 0.006595
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.839171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838254 22.810050
2 0.839278 22.837913
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.839278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838254 22.810048
2 0.839278 22.837910
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.293881941657844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1827 %
Double Excitation Contribution : 2.8173 %
||T1||/||T2|| : 5.8732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693351 |
| 3 2 | 1 2 | 9 | | 0.693351 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.007795 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.019805 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.007795 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009951 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.009951 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.024371 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.007013 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019805 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.024371 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007013 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015121 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008508 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030396 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030396 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007107 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013228 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022065 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022065 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014416 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008760 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.007214 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010671 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030396 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022065 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007107 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014416 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015121 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013228 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008760 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008508 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.007214 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030396 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022065 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010671 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029553 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019997 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.024499 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.017968 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.008380 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029553 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029553 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.017968 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019997 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.006893 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019997 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.008380 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029553 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019997 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.024499 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.006893 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.024499 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024499 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021813 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019865 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021813 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.023672 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.011840 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007410 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.013652 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.012867 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.011413 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019865 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.023672 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.008234 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007315 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.008522 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.013652 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021813 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019865 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006756 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006756 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021813 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.023672 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.008234 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.012867 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.011413 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019865 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.023672 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.011840 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007410 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008522 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.013652 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007315 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.013652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.006714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8316 %
Double Excitation Contribution : 3.1684 %
||T1||/||T2|| : 5.5283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693768 |
| 3 2 | 1 2 | 9 | | 0.693768 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.052590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035600
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.838254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838255 22.810068
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.294905126791662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1827 %
Double Excitation Contribution : 2.8173 %
||T1||/||T2|| : 5.8732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693351 |
| 3 2 | 1 2 | 9 | | 0.693351 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.007795 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.019805 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.007795 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009951 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.009951 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.024371 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.007013 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019805 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.024371 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007013 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015121 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008508 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030396 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030396 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007107 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013228 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022065 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022065 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014416 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008760 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.007214 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010671 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030396 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022065 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007107 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014416 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015121 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013228 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008760 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008508 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.007214 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030396 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022065 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010671 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029553 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019997 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.024499 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.017968 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.008380 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029553 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029553 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.017968 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019997 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.006893 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019997 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.008380 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029553 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019997 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.024499 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.006893 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.024499 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024499 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021813 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019865 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021813 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.023672 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.011840 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007410 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.013652 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.012867 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.011413 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019865 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.023672 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.008234 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007315 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.008522 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.013652 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021813 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019865 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006756 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006756 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021813 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.023672 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.008234 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.012867 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.011413 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019865 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.023672 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.011840 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007410 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008522 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.013652 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007315 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.013652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.006714
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.906477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8033693241 21.8607913415
2 0.8387077742 22.8223994824
3 0.9048287798 24.6216435704
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.329790391047027
@@ 4 2 -458.294451941024590
@@ 4 3 -458.228330935416807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3629 %
Double Excitation Contribution (+/-): 0.0955 % / 0.5417 %
||T1||/||T2|| : 12.4884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699391 |
| 3 2 | 1 2 | 9 | | 0.699391 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003633 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.009456 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.003633 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004811 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.004525 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.004811 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.011372 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.003389 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.004525 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009456 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.011372 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | 0.003389 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008809 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006659 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007561 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006440 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004925 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014868 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003331 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003553 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006472 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005735 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008147 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003684 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004644 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.011012 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007114 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003617 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003812 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003876 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005121 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004925 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014868 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003553 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004644 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.011012 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003331 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007114 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008809 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006472 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003617 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006659 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005735 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003812 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007561 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008147 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003876 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006440 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005121 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003684 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007521 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003272 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004606 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004803 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.009289 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004755 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015106 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007521 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.009289 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.010107 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003720 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004755 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.003272 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.013238 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015106 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.010107 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.007349 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.012202 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004606 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003720 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | -0.008989 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.012202 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004803 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003968 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004351 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011035 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.012587 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003549 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.003706 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004354 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003615 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003320 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006216 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006413 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006599 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009882 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.006102 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.005038 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004415 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003210 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006933 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | 0.003254 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.004043 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006639 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004126 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003244 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003932 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003306 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005307 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004126 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003244 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003932 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003306 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003968 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004351 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011035 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.006102 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.005038 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003320 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006216 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006413 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006599 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009882 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.012587 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.003549 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | 0.003706 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005307 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004354 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | -0.004043 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006639 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004415 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003210 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006933 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | 0.003254 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.003193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9365 %
Double Excitation Contribution (+/-): 0.1473 % / 0.9162 %
||T1||/||T2|| : 9.6452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700094 |
| 3 2 | 1 2 | 9 | | -0.700094 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.039695 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.022954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4621 %
Double Excitation Contribution (+/-): 0.0664 % / 0.4715 %
||T1||/||T2|| : 13.5982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.695709 |
| 3 2 | 2 2 | 10 | | 0.695709 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016569 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014668
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.904829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803370 21.860817
2 0.838709 22.822426
3 0.904830 24.621669
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -458.228329995723072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3629 %
Double Excitation Contribution (+/-): 0.0955 % / 0.5417 %
||T1||/||T2|| : 12.4884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699391 |
| 3 2 | 1 2 | 9 | | 0.699391 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003633 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.009456 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.003633 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004811 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.004525 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.004811 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.011372 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.003389 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.004525 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009456 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.011372 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | 0.003389 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008809 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006659 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007561 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006440 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004925 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014868 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003331 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003553 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006472 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005735 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008147 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003684 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004644 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.011012 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007114 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003617 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003812 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003876 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005121 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004925 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014868 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003553 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004644 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.011012 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003331 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007114 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008809 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006472 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003617 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006659 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005735 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003812 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007561 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008147 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003876 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006440 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005121 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003684 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007521 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003272 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004606 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004803 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.009289 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004755 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015106 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007521 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.009289 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.010107 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003720 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004755 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.003272 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.013238 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015106 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.010107 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.007349 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.012202 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004606 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003720 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | -0.008989 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.012202 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004803 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003968 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004351 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011035 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.012587 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003549 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.003706 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004354 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003615 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003320 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006216 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006413 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006599 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009882 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.006102 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.005038 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004415 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003210 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006933 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | 0.003254 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.004043 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006639 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004126 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003244 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003932 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003306 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005307 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004126 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003244 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003932 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003306 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003968 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004351 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011035 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.006102 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.005038 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003320 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006216 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006413 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006599 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009882 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.012587 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.003549 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | 0.003706 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005307 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004354 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | -0.004043 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006639 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004415 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003210 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006933 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | 0.003254 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.003193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9365 %
Double Excitation Contribution (+/-): 0.1473 % / 0.9162 %
||T1||/||T2|| : 9.6452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700094 |
| 3 2 | 1 2 | 9 | | -0.700094 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.039695 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.022954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4621 %
Double Excitation Contribution (+/-): 0.0664 % / 0.4715 %
||T1||/||T2|| : 13.5982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.695710 |
| 3 2 | 2 2 | 10 | | 0.695710 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016569 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014668
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.838709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803422 21.862228
2 0.838779 22.824345
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.294380452374185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3637 %
Double Excitation Contribution (+/-): 0.0954 % / 0.5410 %
||T1||/||T2|| : 12.4959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699395 |
| 3 2 | 1 2 | 9 | | 0.699395 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003631 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.009449 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.003631 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004807 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.004522 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.004807 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.011366 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.003390 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.004522 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009449 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.011366 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | 0.003390 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008802 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006656 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007555 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006438 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004922 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014860 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003330 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003553 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006463 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005730 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008143 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003686 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004642 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.011008 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007105 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003615 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003809 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003876 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005117 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004922 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014860 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003553 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004642 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.011008 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003330 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007105 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008802 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006463 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003615 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006656 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005730 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003809 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007555 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008143 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003876 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006438 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005117 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003686 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007524 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003270 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004606 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004801 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.009274 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004752 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015082 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007524 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.009274 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.010097 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003717 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004752 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.003270 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.013235 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015082 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.010097 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.007345 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.012197 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004606 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003717 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | -0.008983 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.012197 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004801 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003965 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004348 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011031 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.012580 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003548 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.003708 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004353 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003614 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003314 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006210 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006411 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006597 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009879 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.006100 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.005035 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004418 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003204 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006930 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | 0.003252 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.004041 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006638 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004125 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003242 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003930 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003304 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005304 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004125 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003242 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003930 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003304 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003965 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004348 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011031 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.006100 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.005035 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003314 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006210 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006411 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006597 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009879 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.012580 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.003548 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | 0.003708 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005304 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004353 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | -0.004041 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006638 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004418 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003204 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006930 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | 0.003252 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.003191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9452 %
Double Excitation Contribution (+/-): 0.1466 % / 0.9081 %
||T1||/||T2|| : 9.6855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700134 |
| 3 2 | 1 2 | 9 | | -0.700134 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.038952 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.022828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020540
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.803422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803441 21.862746
Converged root to diff. -0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.329718550558425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3637 %
Double Excitation Contribution (+/-): 0.0954 % / 0.5410 %
||T1||/||T2|| : 12.4959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699395 |
| 3 2 | 1 2 | 9 | | 0.699395 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003631 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.009449 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.003631 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004807 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.004522 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.004807 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.011366 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.003390 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.004522 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009449 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.011366 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | 0.003390 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008802 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006656 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007555 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006438 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004922 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014860 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003330 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003553 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006463 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005730 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008143 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003686 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004642 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.011008 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007105 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003615 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003809 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003876 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005117 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004922 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014860 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003553 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004642 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.011008 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003330 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007105 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008802 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006463 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003615 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006656 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005730 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003809 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007555 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008143 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003876 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006438 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005117 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003686 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007524 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003270 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004606 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004801 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.009274 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004752 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015082 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007524 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.009274 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.010097 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003717 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004752 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.003270 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.013235 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015082 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.010097 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.007345 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.012197 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004606 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003717 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | -0.008983 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.012197 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004801 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003965 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004348 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011031 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.012580 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003548 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.003708 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004353 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003614 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003314 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006210 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006411 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006597 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009879 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.006100 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.005035 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004418 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003204 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006930 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | 0.003252 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.004041 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006638 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004125 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003242 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003930 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003304 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005304 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004125 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003242 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003930 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003304 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003965 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004348 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011031 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.006100 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.005035 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003314 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006210 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006411 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006597 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009879 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.012580 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.003548 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | 0.003708 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005304 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004353 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | -0.004041 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006638 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004418 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003204 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006930 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | 0.003252 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.003191
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -458.9642442840
Total MP2 energy: -459.1168311445
Total CC2 energy: -459.1171828270
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6175925 | 16.80555 | 135545.875 | 97.01 |
| ^1A1 | 2 | 0.8255206 | 22.46356 | 181180.825 | 97.85 |
| ^1A1 | 3 | 0.8464536 | 23.03317 | 185775.080 | 98.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.6030840 | 16.41075 | 132361.631 | 99.13 |
| ^3A1 | 2 | 0.7336137 | 19.96264 | 161009.590 | 99.67 |
| ^3A1 | 3 | 0.7803322 | 21.23392 | 171263.128 | 99.61 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4296019 | 11.69006 | 94286.717 | 98.03 |
| ^1B1 | 2 | 0.6450217 | 17.55193 | 141565.890 | 98.56 |
| ^1B1 | 3 | 0.8892867 | 24.19872 | 195175.863 | 98.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4149187 | 11.29051 | 91064.126 | 99.40 |
| ^3B1 | 2 | 0.5924592 | 16.12164 | 130029.768 | 99.67 |
| ^3B1 | 3 | 0.8555984 | 23.28202 | 187782.137 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4296019 | 11.69006 | 94286.717 | 98.03 |
| ^1B2 | 2 | 0.6450217 | 17.55193 | 141565.890 | 98.56 |
| ^1B2 | 3 | 0.8892867 | 24.19872 | 195175.863 | 98.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4149187 | 11.29051 | 91064.126 | 99.40 |
| ^3B2 | 2 | 0.5924592 | 16.12164 | 130029.768 | 99.67 |
| ^3B2 | 3 | 0.8555984 | 23.28202 | 187782.137 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8459967 | 23.02074 | 185674.804 | 98.64 |
| ^1A2 | 2 | 0.8464536 | 23.03317 | 185775.085 | 98.61 |
| ^1A2 | 3 | 0.9530470 | 25.93373 | 209169.635 | 98.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8088167 | 22.00902 | 177514.735 | 99.65 |
| ^3A2 | 2 | 0.8481445 | 23.07919 | 186146.194 | 99.59 |
| ^3A2 | 3 | 0.9100670 | 24.76418 | 199736.608 | 99.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.4995903713
2 ^1A1 -458.2916622409
3 ^1A1 -458.2707292715
1 ^3A1 -458.5140988548
2 ^3A1 -458.3835691515
3 ^3A1 -458.3368505926
1 ^1B1 -458.6875809305
2 ^1B1 -458.4721611676
3 ^1B1 -458.2278961522
1 ^3B1 -458.7022641361
2 ^3B1 -458.5247236058
3 ^3B1 -458.2615844491
1 ^1B2 -458.6875809305
2 ^1B2 -458.4721611676
3 ^1B2 -458.2278961522
1 ^3B2 -458.7022641361
2 ^3B2 -458.5247236058
3 ^3B2 -458.2615844491
1 ^1A2 -458.2711861632
2 ^1A2 -458.2707292507
3 ^1A2 -458.1641358346
1 ^3A2 -458.3083661748
2 ^3A2 -458.2690383544
3 ^3A2 -458.2071158713
Total SCF energy: -458.9642442840
Total RSTAR energy: -459.1171828270
Total CCSD energy: -459.1309610461
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6071517 | 16.52144 | 133254.403 | 95.08 |
| ^1A1 | 2 | 0.8148637 | 22.17357 | 178841.910 | 95.78 |
| ^1A1 | 3 | 0.8415077 | 22.89859 | 184689.585 | 97.61 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5940011 | 16.16359 | 130368.170 | 98.67 |
| ^3A1 | 2 | 0.7294867 | 19.85034 | 160103.815 | 99.40 |
| ^3A1 | 3 | 0.7761056 | 21.11891 | 170335.500 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4263884 | 11.60262 | 93581.428 | 97.16 |
| ^1B1 | 2 | 0.6414756 | 17.45544 | 140787.616 | 97.54 |
| ^1B1 | 3 | 0.8802713 | 23.95340 | 193197.213 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4123696 | 11.22115 | 90504.655 | 99.21 |
| ^3B1 | 2 | 0.5903471 | 16.06416 | 129566.218 | 99.49 |
| ^3B1 | 3 | 0.8479630 | 23.07425 | 186106.365 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4263884 | 11.60262 | 93581.428 | 97.16 |
| ^1B2 | 2 | 0.6414756 | 17.45544 | 140787.616 | 97.54 |
| ^1B2 | 3 | 0.8802713 | 23.95340 | 193197.213 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4123696 | 11.22115 | 90504.655 | 99.21 |
| ^3B2 | 2 | 0.5903471 | 16.06416 | 129566.218 | 99.49 |
| ^3B2 | 3 | 0.8479630 | 23.07425 | 186106.365 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8401890 | 22.86270 | 184400.160 | 97.34 |
| ^1A2 | 2 | 0.8415076 | 22.89859 | 184689.574 | 97.24 |
| ^1A2 | 3 | 0.9471059 | 25.77206 | 207865.721 | 97.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8053670 | 21.91515 | 176757.625 | 99.41 |
| ^3A2 | 2 | 0.8409761 | 22.88412 | 184572.912 | 99.14 |
| ^3A2 | 3 | 0.9064770 | 24.66649 | 198948.700 | 99.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.5238093071
2 ^1A1 -458.3160973415
3 ^1A1 -458.2894533711
1 ^3A1 -458.5369599533
2 ^3A1 -458.4014743834
3 ^3A1 -458.3548553971
1 ^1B1 -458.7045726838
2 ^1B1 -458.4894854627
3 ^1B1 -458.2506897660
1 ^3B1 -458.7185914928
2 ^3B1 -458.5406139151
3 ^3B1 -458.2829980463
1 ^1B2 -458.7045726838
2 ^1B2 -458.4894854627
3 ^1B2 -458.2506897660
1 ^3B2 -458.7185914928
2 ^3B2 -458.5406139151
3 ^3B2 -458.2829980463
1 ^1A2 -458.2907720907
2 ^1A2 -458.2894534210
3 ^1A2 -458.1838551251
1 ^3A2 -458.3255940408
2 ^3A2 -458.2899849723
3 ^3A2 -458.2244840621
Total SCF energy: -458.9642442840
Total RSTAR energy: -459.1309610461
Total CC3 energy: -459.1331597152
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6064040 | 16.50109 | 133090.300 | 94.50 |
| ^1A1 | 2 | 0.8137898 | 22.14435 | 178606.218 | 95.44 |
| ^1A1 | 3 | 0.8392773 | 22.83790 | 184200.079 | 97.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5934704 | 16.14915 | 130251.705 | 98.51 |
| ^3A1 | 2 | 0.7284708 | 19.82270 | 159880.852 | 99.36 |
| ^3A1 | 3 | 0.7749387 | 21.08715 | 170079.382 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4256753 | 11.58321 | 93424.922 | 96.92 |
| ^1B1 | 2 | 0.6397490 | 17.40845 | 140408.667 | 97.40 |
| ^1B1 | 3 | 0.8789753 | 23.91814 | 192912.783 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4117584 | 11.20452 | 90370.517 | 99.14 |
| ^3B1 | 2 | 0.5890607 | 16.02916 | 129283.872 | 99.46 |
| ^3B1 | 3 | 0.8470440 | 23.04924 | 185904.676 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4256753 | 11.58321 | 93424.922 | 96.92 |
| ^1B2 | 2 | 0.6397490 | 17.40845 | 140408.667 | 97.40 |
| ^1B2 | 3 | 0.8789753 | 23.91814 | 192912.783 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4117584 | 11.20452 | 90370.517 | 99.14 |
| ^3B2 | 2 | 0.5890607 | 16.02916 | 129283.872 | 99.46 |
| ^3B2 | 3 | 0.8470440 | 23.04924 | 185904.676 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8382546 | 22.81007 | 183975.615 | 97.18 |
| ^1A2 | 2 | 0.8392778 | 22.83791 | 184200.178 | 96.83 |
| ^1A2 | 3 | 0.9452568 | 25.72174 | 207459.877 | 97.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8034412 | 21.86275 | 176334.952 | 99.36 |
| ^3A2 | 2 | 0.8387793 | 22.82434 | 184090.768 | 98.95 |
| ^3A2 | 3 | 0.9048297 | 24.62167 | 198587.167 | 99.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.5267556820
2 ^1A1 -458.3193699015
3 ^1A1 -458.2938823950
1 ^3A1 -458.5396892744
2 ^3A1 -458.4046889479
3 ^3A1 -458.3582210239
1 ^1B1 -458.7074844463
2 ^1B1 -458.4934107500
3 ^1B1 -458.2541843912
1 ^3B1 -458.7214013386
2 ^3B1 -458.5440990458
3 ^3B1 -458.2861156782
1 ^1B2 -458.7074844463
2 ^1B2 -458.4934107500
3 ^1B2 -458.2541843912
1 ^3B2 -458.7214013386
2 ^3B2 -458.5440990458
3 ^3B2 -458.2861156782
1 ^1A2 -458.2949051268
2 ^1A2 -458.2938819417
3 ^1A2 -458.1879029549
1 ^3A2 -458.3297185506
2 ^3A2 -458.2943804524
3 ^3A2 -458.2283299957
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 287.384 86.704
Date and time (Linux) : Thu Jan 16 08:14:23 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 48 seconds
Total wall time used in DALTON: 1 minute 27 seconds
Date and time (Linux) : Thu Jan 16 08:14:23 2020
Host name : nazare094.cluster
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