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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 08:23:59 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*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 1.100
*******************************************************************
*********** 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 0.03081462 Isotope 1
1 : 0.00000000 0.00000000 -1.06918538 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 -1.0691853845
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0308146155
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 : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.331920 0.000000 1.000000 0.000000
IC 0.331920 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1522593.97 MHz ( 50.788268 cm-1)
@ Nuclear repulsion energy : 15.454545454545 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 -0.54533692 -1.38610810 -4.62355896
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: 0.04 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
-104.885852 -10.739235 -8.078860 -2.668779 -0.611929
-0.237299 -0.222224 -0.025673 -0.006296
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 08:23:59 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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -458.170556957 2.62D+00 -4.58D+02 5 2 2 0
Virial theorem: -V/T = 1.996144
@ MULPOP H 0.22; Cl -0.22;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -458.541696423 4.49D-01 -3.71D-01 5 2 2 0
Virial theorem: -V/T = 1.988147
@ MULPOP H -0.94; Cl 0.94;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -458.558047715 1.16D-01 -1.64D-02 5 2 2 0
Virial theorem: -V/T = 1.989424
@ MULPOP H -0.96; Cl 0.96;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -458.559532584 1.98D-02 -1.48D-03 5 2 2 0
Virial theorem: -V/T = 1.989259
@ MULPOP H -0.96; Cl 0.96;
-----------------------------------------------------------------------------
@ 5 -458.559588379 2.78D-03 -5.58D-05 5 2 2 0
Virial theorem: -V/T = 1.989237
@ MULPOP H -0.96; Cl 0.96;
-----------------------------------------------------------------------------
@ 6 -458.559589445 4.21D-04 -1.07D-06 5 2 2 0
Virial theorem: -V/T = 1.989243
@ MULPOP H -0.96; Cl 0.96;
-----------------------------------------------------------------------------
@ 7 -458.559589464 9.77D-05 -1.93D-08 5 2 2 0
Virial theorem: -V/T = 1.989242
@ MULPOP H -0.96; Cl 0.96;
-----------------------------------------------------------------------------
@ 8 -458.559589465 1.42D-05 -1.09D-09 5 2 2 0
Virial theorem: -V/T = 1.989242
@ MULPOP H -0.96; Cl 0.96;
-----------------------------------------------------------------------------
@ 9 -458.559589465 3.95D-07 -2.61D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -458.559589465306 3.95D-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 -104.83641485 -10.64796765 -8.14800401 -1.32707015 -0.70456446
0.21332270 0.49609990 0.79533646 0.96082051 1.18935542
2.14549736 3.42982716 5.81676394
2 B1 -8.08030670 -0.49973771 0.71242637 0.90227329 2.24381043
3 B2 -8.08030670 -0.49973771 0.71242637 0.90227329 2.24381043
4 A2 0.96082051
E(LUMO) : 0.21332270 au (symmetry 1)
- E(HOMO) : -0.49973771 au (symmetry 3)
------------------------------------------
gap : 0.71306041 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -458.559589465306
@ Nuclear repulsion: 15.454545454545
@ Electronic energy: -474.014134919851
@ Final gradient norm: 0.000000394821
Date and time (Linux) : Thu Jan 16 08:23:59 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 -0.0733 -0.1441 1.3278 1.0639 0.2924 1.5846
2 H :s 0.0001 0.0308 0.0694 -0.5640 -0.4787 -3.1665 0.5860
3 H :pz -0.0001 -0.0139 -0.0254 0.1521 0.0955 0.0169 -0.1011
4 Cl :s 1.0000 0.0041 0.0079 -0.0467 -0.0317 -0.0516 0.0106
5 Cl :s 0.0004 -0.9743 0.0908 -0.3246 -0.2208 -0.3105 0.0539
6 Cl :s 0.0009 0.0362 0.0892 0.3353 -0.7980 -0.1927 -0.0638
7 Cl :s 0.0002 -0.0126 -0.0330 -0.1290 -0.1594 2.7990 -1.8140
8 Cl :pz -0.0002 0.0302 0.9826 0.1339 0.0979 0.0233 0.0073
9 Cl :pz -0.0001 -0.0239 -0.0505 -0.0436 -0.6311 -0.0214 -0.3474
10 Cl :pz -0.0000 0.0059 0.0158 0.1012 0.1201 -0.6648 1.7814
11 Cl :dxx -0.0003 0.0013 -0.0023 0.0093 -0.0046 -0.0674 -0.0830
12 Cl :dyy -0.0003 0.0013 -0.0023 0.0093 -0.0046 -0.0674 -0.0830
13 Cl :dzz -0.0002 0.0040 0.0032 0.0240 0.0373 -0.0303 0.1303
Orbital 8 9 10 11 12 13
1 H :s -0.9621 -0.0000 -0.6540 -1.4245 -0.7908 14.6055
2 H :s -0.3490 0.0000 -2.9112 0.0755 -1.6777 -7.3599
3 H :pz -0.1766 -0.0000 -0.3079 1.7470 -0.1973 2.4987
4 Cl :s -0.0612 0.0000 -0.1981 -0.2653 -0.0459 -0.8581
5 Cl :s -0.3683 0.0000 -1.3010 -1.7753 0.3808 -5.8480
6 Cl :s -0.9091 0.0000 -3.0367 -3.4123 3.3006 -11.4059
7 Cl :s 2.8417 0.0000 7.4597 3.4963 3.4784 5.2303
8 Cl :pz -0.2217 -0.0000 -0.0047 0.0439 -0.0550 1.7884
9 Cl :pz -1.5393 -0.0000 0.4115 -0.6560 -0.0459 6.6794
10 Cl :pz 1.0742 0.0000 -1.6533 -0.4951 -0.8330 -2.9067
11 Cl :dxx -0.0115 -0.5000 -0.3825 -0.0829 -1.2678 0.5764
12 Cl :dyy -0.0115 0.5000 -0.3825 -0.0829 -1.2678 0.5764
13 Cl :dzz -0.4625 -0.0000 0.0019 0.9328 -1.1553 -0.7218
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0011 -0.0430 0.1768 -0.1510 2.3885
2 Cl :px -0.9998 0.0059 0.1449 0.0799 -0.5593
3 Cl :px 0.0021 -0.9814 1.5527 0.5993 -2.4250
4 Cl :px 0.0000 0.0101 -1.9356 -0.5335 1.1128
5 Cl :dxz 0.0009 0.0204 -0.1124 0.8771 1.5597
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0011 -0.0430 0.1768 -0.1510 2.3885
2 Cl :py -0.9998 0.0059 0.1449 0.0799 -0.5593
3 Cl :py 0.0021 -0.9814 1.5527 0.5993 -2.4250
4 Cl :py 0.0000 0.0101 -1.9356 -0.5335 1.1128
5 Cl :dyz 0.0009 0.0204 -0.1124 0.8771 1.5597
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 08:23:59 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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8364
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.6480
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.1480
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0803
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0803
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster MP2 energy : -458.7038506920067675
Iter. 1: Coupled cluster CC2 energy : -458.7038490984374448
Iter. 2: Coupled cluster CC2 energy : -458.7041261599793529
Iter. 3: Coupled cluster CC2 energy : -458.7041438761638119
Iter. 4: Coupled cluster CC2 energy : -458.7041421802217656
Iter. 5: Coupled cluster CC2 energy : -458.7041422204396213
Iter. 6: Coupled cluster CC2 energy : -458.7041422287072123
CC2 energy converged to within 0.10D-07 is -458.704142228707
Final 2-norm of the CC vector function: 2.92799102D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.5595894653
Total MP2 energy: -458.7038506920
Total CC2 energy: -458.7041422287
+--------------------------------------------+
! 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: 551
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6164176059 16.7735763081
2 0.8251189581 22.4526289888
3 0.8464706476 23.0336380142
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.087724622802511
@@ 1 2 -457.879023270571167
@@ 1 3 -457.857671581110480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0152 %
Double Excitation Contribution : 2.9848 %
||T1||/||T2|| : 5.7012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.981883 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.066806 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.049839 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.052493 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.049839 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.052493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.196993
Printed all double excitations greater than 0.034553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8548 %
Double Excitation Contribution : 2.1452 %
||T1||/||T2|| : 6.7540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.895306 |
| 2 2 | 1 1 | 17 | | 0.258644 |
| 3 3 | 1 1 | 20 | | 0.258640 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.054391 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.031011 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.031011 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.031201 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.031201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197843
Printed all double excitations greater than 0.029293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7715 %
Double Excitation Contribution : 1.2285 %
||T1||/||T2|| : 8.9667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | -0.700364 |
| 3 3 | 1 1 | 20 | | 0.700370 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.024742 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.024742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022167
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6010126520 16.3543861877
2 0.7333433181 19.9552867874
3 0.7820751289 21.2813468126
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.103129576742219
@@ 1 2 -457.970798910580356
@@ 1 3 -457.922067099843844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1339 %
Double Excitation Contribution (+/-): 0.2094 % / 0.6568 %
||T1||/||T2|| : 10.6984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.981366 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.030193 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.020036 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.024476 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.025605 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.020036 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.024476 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.025605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6819 %
Double Excitation Contribution (+/-): 0.0829 % / 0.2351 %
||T1||/||T2|| : 17.7028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.783357 |
| 2 2 | 1 1 | 17 | | -0.411117 |
| 3 3 | 1 1 | 20 | | -0.411119 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.011379 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.012932 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.012932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199682
Printed all double excitations greater than 0.011280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5957 %
Double Excitation Contribution (+/-): 0.1017 % / 0.3027 %
||T1||/||T2|| : 15.6945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.566750 |
| 2 2 | 1 1 | 17 | | 0.555558 |
| 3 3 | 1 1 | 20 | | 0.555541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003483 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005183 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.004051 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.007929 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.006833 |
| 1 1 1 1 | 5 2 2 1 | 13 2 | (+) 80 | 0.003825 |
| 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | 0.003091 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.003061 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.002881 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.008303 |
| 1 1 1 1 | 5 3 2 2 | 13 11 | (-) 89 | 0.003512 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | 0.003571 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.004758 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003006 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.007158 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.007553 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | 0.003593 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.004409 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.005049 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.004781 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.002662 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.006902 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.009403 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.004763 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.009377 |
| 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | 0.002826 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | 0.003208 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | -0.005669 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | 0.004324 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | -0.005552 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | 0.002678 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | 0.005665 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.003868 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.004089 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.004758 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003006 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.007158 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.007554 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | -0.003593 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.004409 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.005048 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.004780 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.002662 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.006901 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.009403 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.004763 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.009377 |
| 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | 0.002826 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | 0.003208 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | -0.005669 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | 0.004325 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | 0.005552 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | -0.002678 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | 0.005665 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.003867 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.004089 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.008331 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.002898 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.002897 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.004629 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (+) 264 | 0.003050 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.005716 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.002790 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.008190 |
| 2 2 1 1 | 3 2 2 2 | 6 5 | (-) 273 | -0.002610 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.005649 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | 0.003568 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.008883 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | -0.003498 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.003694 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.005333 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | -0.004252 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | 0.008783 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.005133 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.008955 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | 0.003879 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | -0.004242 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | 0.003593 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.008882 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | -0.005552 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | -0.008783 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | 0.002678 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | 0.004242 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.003808 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.004643 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.007280 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003137 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.004644 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.007280 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.007599 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003137 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (+) 384 | 0.003049 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.005715 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.002789 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.008190 |
| 3 3 1 1 | 3 2 2 2 | 6 5 | (-) 393 | -0.002610 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | 0.003593 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.008881 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | -0.005552 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | -0.008783 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | 0.002678 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | 0.004242 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.005649 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | 0.003567 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.008881 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | -0.003498 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.003694 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.005333 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | -0.004252 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | -0.008783 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.005133 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.008955 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | 0.003879 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | 0.004242 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.004642 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.007280 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003137 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.003812 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.004642 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.007280 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003137 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.003061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199595
Printed all double excitations greater than 0.002544
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4326028788 11.7717231466
2 0.6497968281 17.6818711471
3 0.8924044172 24.2835594684
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.271539349862621
@@ 2 2 -458.054345400633792
@@ 2 3 -457.811737811459466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0324 %
Double Excitation Contribution : 1.9676 %
||T1||/||T2|| : 7.0586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.987458 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.048909 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.028106 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.030572 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.063592 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.029391 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.028106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5608 %
Double Excitation Contribution : 1.4392 %
||T1||/||T2|| : 8.2755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.978335 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.034736 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.029904 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.027662 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.035453 |
| 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | -0.024496 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.027662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0876 %
Double Excitation Contribution : 1.9124 %
||T1||/||T2|| : 7.1618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.971498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.031058 |
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.027997 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.027806 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.044264 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.029683 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.028798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198078
Printed all double excitations greater than 0.027658
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4172148815 11.3529944393
2 0.5979627952 16.2713953629
3 0.8579413224 23.3457709548
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.286927347182200
@@ 2 2 -458.106179433526052
@@ 2 3 -457.846200906258616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4056 %
Double Excitation Contribution (+/-): 0.1637 % / 0.4307 %
||T1||/||T2|| : 12.9322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.991557 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.018982 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.024150 |
| 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.017280 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.025534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6699 %
Double Excitation Contribution (+/-): 0.0704 % / 0.2596 %
||T1||/||T2|| : 17.3773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.969350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.016166 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.013250 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.013250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199670
Printed all double excitations greater than 0.011490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5093 %
Double Excitation Contribution (+/-): 0.1126 % / 0.3781 %
||T1||/||T2|| : 14.2404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.199839 |
| 1 2 | 3 1 | 9 | | 0.954381 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.016863 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.015139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.014010
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4326028788 11.7717231466
2 0.6497968281 17.6818711471
3 0.8924044172 24.2835594684
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.271539349862621
@@ 3 2 -458.054345400633792
@@ 3 3 -457.811737811459466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0324 %
Double Excitation Contribution : 1.9676 %
||T1||/||T2|| : 7.0586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.987458 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.048909 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.028106 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.030572 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.063592 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.029391 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.028106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5608 %
Double Excitation Contribution : 1.4392 %
||T1||/||T2|| : 8.2755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.978335 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.035453 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.029904 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.027662 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.034736 |
| 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | -0.024496 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.027662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0876 %
Double Excitation Contribution : 1.9124 %
||T1||/||T2|| : 7.1618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.971498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.027806 |
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.027997 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.031058 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.044264 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.029683 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.028798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198078
Printed all double excitations greater than 0.027658
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4172148815 11.3529944393
2 0.5979627952 16.2713953629
3 0.8579413224 23.3457709548
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.286927347182200
@@ 3 2 -458.106179433526052
@@ 3 3 -457.846200906258616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4056 %
Double Excitation Contribution (+/-): 0.1637 % / 0.4307 %
||T1||/||T2|| : 12.9322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.991557 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.024150 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.025534 |
| 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | -0.017280 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.018982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6699 %
Double Excitation Contribution (+/-): 0.0704 % / 0.2596 %
||T1||/||T2|| : 17.3773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.969350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.016166 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.013250 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.013250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199670
Printed all double excitations greater than 0.011490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5093 %
Double Excitation Contribution (+/-): 0.1126 % / 0.3781 %
||T1||/||T2|| : 14.2404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.199839 |
| 1 3 | 3 1 | 10 | | 0.954381 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.016863 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.015139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.014010
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8460546597 23.0223184085
2 0.8464709382 23.0336459214
3 0.9598183467 26.1179858033
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.858087568978192
@@ 4 2 -457.857671290527037
@@ 4 3 -457.744323882024844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6448 %
Double Excitation Contribution : 1.3552 %
||T1||/||T2|| : 8.5318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.698245 |
| 3 2 | 1 1 | 3 | | -0.698219 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.024691 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.024691 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.024692 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.024693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6010 %
Double Excitation Contribution : 1.3990 %
||T1||/||T2|| : 8.3953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699702 |
| 3 2 | 1 1 | 3 | | 0.699823 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.024720 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.024716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6577 %
Double Excitation Contribution : 1.3423 %
||T1||/||T2|| : 8.5731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.698556 |
| 3 2 | 2 1 | 4 | | -0.698559 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.025625 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.025625 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.025625 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.025625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023172
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8087430127 22.0070168447
2 0.8481760227 23.0800436314
3 0.9162961260 24.9336859349
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.895399216045178
@@ 4 2 -457.855966206005746
@@ 4 3 -457.787846102699689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6464 %
Double Excitation Contribution (+/-): 0.0856 % / 0.2680 %
||T1||/||T2|| : 16.7865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700319 |
| 3 2 | 1 1 | 3 | | 0.700320 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.012294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199646
Printed all double excitations greater than 0.011893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5884 %
Double Excitation Contribution (+/-): 0.0848 % / 0.3268 %
||T1||/||T2|| : 15.5545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.701755 |
| 3 2 | 1 1 | 3 | | -0.701754 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.010466 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004088 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.008048 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.004088 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.003089 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (+) 46 | -0.003813 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.005334 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.003089 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.008141 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.005334 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.008048 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.008141 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.005760 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.006868 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.004749 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007006 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.004956 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005391 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.007006 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.004220 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.003653 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.006944 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.006944 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | 0.002832 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.002797 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003037 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.004439 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | 0.003037 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005391 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.007006 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.006944 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | 0.003037 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.005760 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.006868 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.004220 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.002832 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.004749 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.003653 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.002797 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007006 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.006944 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003037 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.004956 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.004439 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.006361 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.010104 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.010977 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.006582 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | -0.006589 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.006666 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.006361 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.002959 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.004904 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.004240 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.008956 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.006582 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.006665 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.006361 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.006361 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.005500 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.003911 |
| 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | 0.003290 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.002959 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.004554 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.002959 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.002959 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.008956 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.004240 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004904 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | 0.005666 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.005500 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | -0.004219 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.004554 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.004240 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.003065 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004240 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.007024 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.005653 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.002690 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.004115 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003815 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.005391 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.007024 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.005749 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.004672 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.005653 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.007024 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | -0.004196 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.011342 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | 0.002690 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.004486 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | -0.005832 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003032 |
| 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | -0.002630 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | -0.002820 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.002690 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.005653 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.003405 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003815 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005391 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.007024 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | 0.004026 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.005749 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.004672 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.005653 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | -0.002615 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.004200 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.004979 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | -0.003089 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.005908 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004196 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003405 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.004026 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.004201 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004115 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.011342 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.004979 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.002615 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004486 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003089 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.002690 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.005832 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.005908 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003032 |
| 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.002630 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | 0.002820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199588
Printed all double excitations greater than 0.002566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7270 %
Double Excitation Contribution (+/-): 0.0552 % / 0.2179 %
||T1||/||T2|| : 19.1124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.695425 |
| 3 2 | 2 1 | 4 | | 0.695424 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.011995 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.011995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199727
Printed all double excitations greater than 0.010450
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -458.7041422287072123
Iter. 1: Coupled cluster CCSD energy : -458.7165545631896180
Iter. 2: Coupled cluster CCSD energy : -458.7188016274774895
Iter. 3: Coupled cluster CCSD energy : -458.7188832814711077
Iter. 4: Coupled cluster CCSD energy : -458.7188737176182372
Iter. 5: Coupled cluster CCSD energy : -458.7188738762101252
Iter. 6: Coupled cluster CCSD energy : -458.7188743141125542
Iter. 7: Coupled cluster CCSD energy : -458.7188742626017302
Iter. 8: Coupled cluster CCSD energy : -458.7188742631291802
CCSD energy converged to within 0.10D-07 is -458.718874263129
Final 2-norm of the CC vector function: 3.79526335D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.5595894653
Total RSTAR energy: -458.7041422287
Total CCSD energy: -458.7188742631
+--------------------------------------------+
! 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: 551
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 0.6056770930 16.4813120850
2 0.8143975651 22.1608850446
3 0.8415088528 22.8986207089
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.113197170120316
@@ 1 2 -457.904476697993005
@@ 1 3 -457.877365410354855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0535 %
Double Excitation Contribution : 4.9465 %
||T1||/||T2|| : 4.3837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.972052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.085984 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.054101 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.069232 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.054101 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.069232 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.045972 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.045972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.194991
Printed all double excitations greater than 0.044481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7659 %
Double Excitation Contribution : 4.2341 %
||T1||/||T2|| : 4.7558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.887590 |
| 2 2 | 1 1 | 17 | | 0.253284 |
| 3 3 | 1 1 | 20 | | 0.253284 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.080942 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.041568 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.041568 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.047527 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.045220 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.045220 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.047527 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.045220 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.045220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195720
Printed all double excitations greater than 0.041154
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 : 97.5746 %
Double Excitation Contribution : 2.4254 %
||T1||/||T2|| : 6.3428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | -0.696687 |
| 3 3 | 1 1 | 20 | | 0.696687 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 1 | 17 1 | 137 | -0.007880 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.006437 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.006826 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | 146 | -0.012711 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | 147 | -0.011548 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | 191 | 0.007880 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.006437 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.006826 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | 200 | 0.012711 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | 201 | 0.011548 |
| 2 2 2 2 | 1 1 1 1 | 17 17 | 153 | 0.027493 |
| 2 2 2 2 | 2 1 1 1 | 18 17 | 170 | 0.016229 |
| 2 2 2 2 | 2 2 1 1 | 18 18 | 171 | -0.015614 |
| 2 2 2 2 | 3 2 1 1 | 19 18 | 189 | 0.007668 |
| 3 3 3 3 | 1 1 1 1 | 20 20 | 210 | -0.027493 |
| 3 3 3 3 | 2 1 1 1 | 21 20 | 230 | -0.016229 |
| 3 3 3 3 | 2 2 1 1 | 21 21 | 231 | 0.015614 |
| 3 3 3 3 | 3 2 1 1 | 22 21 | 252 | -0.007668 |
| 2 2 1 1 | 1 1 1 1 | 1 1 | 254 | 0.011919 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 255 | -0.010445 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | 264 | -0.018374 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | 261 | -0.009197 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | 267 | 0.022081 |
| 2 2 1 1 | 3 1 2 2 | 6 4 | 272 | 0.006578 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | 282 | 0.013886 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | 290 | -0.007688 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | 299 | 0.016658 |
| 1 2 2 1 | 1 1 1 2 | 7 4 | 278 | 0.007754 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | 285 | -0.012521 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | 302 | -0.017566 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.012078 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | 0.008344 |
| 1 2 2 1 | 3 2 1 2 | 9 5 | 294 | 0.006813 |
| 1 2 2 1 | 4 2 1 2 | 10 5 | 303 | 0.007760 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | 313 | 0.009496 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.028949 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | 362 | 0.020645 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.021116 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.025141 |
| 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.029826 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | 305 | 0.028117 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.019366 |
| 1 1 2 2 | 5 2 1 1 | 11 8 | 316 | -0.015710 |
| 1 1 2 2 | 5 3 1 1 | 11 9 | 317 | 0.014271 |
| 1 1 2 2 | 4 4 1 1 | 10 10 | 308 | -0.013170 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | 318 | -0.023107 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.013853 |
| 4 1 3 2 | 1 3 1 1 | 15 9 | 367 | 0.006576 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | 369 | 0.008827 |
| 4 4 3 3 | 1 1 1 1 | 15 15 | 373 | 0.012961 |
| 3 3 1 1 | 1 1 1 1 | 1 1 | 374 | -0.011919 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 375 | 0.010445 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | 384 | 0.018374 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | 381 | 0.009197 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | 387 | -0.022081 |
| 3 3 1 1 | 3 1 2 2 | 6 4 | 392 | -0.006578 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.028949 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | 398 | -0.020645 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | 410 | -0.013886 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | 419 | 0.007688 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | 429 | 0.016658 |
| 1 3 3 1 | 1 1 1 2 | 8 4 | 405 | -0.007754 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | 413 | 0.012521 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | 432 | -0.017566 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | 0.012078 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.008344 |
| 1 3 3 1 | 3 2 1 2 | 10 5 | 423 | -0.006813 |
| 1 3 3 1 | 4 2 1 2 | 11 5 | 433 | 0.007760 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | 444 | -0.009496 |
| 4 4 2 2 | 1 1 1 1 | 7 7 | 401 | -0.012961 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | 0.013853 |
| 1 4 3 2 | 3 1 1 1 | 10 7 | 425 | -0.006576 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | 446 | -0.008827 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.021116 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.025141 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.029826 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | 436 | 0.028117 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.019366 |
| 1 1 3 3 | 5 2 1 1 | 12 9 | 448 | 0.015710 |
| 1 1 3 3 | 5 3 1 1 | 12 10 | 449 | -0.014271 |
| 1 1 3 3 | 4 4 1 1 | 11 11 | 439 | 0.013170 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | 450 | -0.023107 |
| 3 4 2 1 | 1 1 1 1 | 3 1 | 497 | 0.020862 |
| 3 4 2 1 | 1 1 1 2 | 3 2 | 498 | -0.018354 |
| 2 4 3 1 | 1 1 1 1 | 6 1 | 509 | -0.020862 |
| 2 4 3 1 | 1 1 1 2 | 6 2 | 510 | 0.018354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.197560
Printed all double excitations greater than 0.006229
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
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 0.5917598663 16.1026050815
2 0.7295321827 19.8515805178
3 0.7776648055 21.1613358089
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.127114396844092
@@ 1 2 -457.989342080398103
@@ 1 3 -457.941209457632681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6693 %
Double Excitation Contribution (+/-): 0.2168 % / 1.1139 %
||T1||/||T2|| : 8.6110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.980876 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.038563 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.028013 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.034370 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.028013 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.034370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4143 %
Double Excitation Contribution (+/-): 0.1099 % / 0.4758 %
||T1||/||T2|| : 13.0279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.811141 |
| 2 2 | 1 1 | 17 | | -0.382139 |
| 3 3 | 1 1 | 20 | | -0.382140 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.017935 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.016882 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.015943 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.016882 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.015943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199413
Printed all double excitations greater than 0.015307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3415 %
Double Excitation Contribution (+/-): 0.1159 % / 0.5426 %
||T1||/||T2|| : 12.2826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.524823 |
| 2 2 | 1 1 | 17 | | 0.577780 |
| 3 3 | 1 1 | 20 | | 0.577769 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.006135 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.005668 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.010156 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.009018 |
| 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | 0.003523 |
| 1 1 1 1 | 1 3 2 1 | 9 3 | (-) 39 | -0.003626 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.004206 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.013272 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | 0.003319 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005412 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003378 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006810 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.008056 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | 0.003778 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.004418 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.005749 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005195 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.004236 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.005150 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.011835 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006271 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.012941 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | 0.003460 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | -0.007905 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | 0.006412 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | -0.005427 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | 0.003464 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | 0.006126 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.003740 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.004182 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005412 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003378 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006810 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.008056 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | -0.003778 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.004418 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.005749 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005195 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.004236 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.005150 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.011835 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006271 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.012941 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | 0.003460 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | -0.007905 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | 0.006412 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | 0.005427 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | -0.003464 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | 0.006126 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.003740 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.004182 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.011518 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003684 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003684 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005197 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.006689 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004388 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.010580 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.007352 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | 0.005533 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.011376 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | -0.004888 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005793 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.008076 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | -0.007325 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | 0.011588 |
| 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | 0.003393 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.003579 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.007434 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.013879 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | 0.005462 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | -0.004823 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | 0.003778 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.011376 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | -0.005427 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | -0.011588 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | 0.003464 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | 0.004823 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.005846 |
| 1 1 2 2 | 3 1 1 1 | 9 7 | (-) 296 | 0.003789 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.006176 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.010757 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003899 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.006176 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.010758 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.009826 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003900 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.006689 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004388 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.010579 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | 0.003778 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.011376 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | -0.005427 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | -0.011587 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | 0.003464 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | 0.004823 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.007352 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | 0.005533 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.011376 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | -0.004888 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005793 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.008076 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | -0.007325 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | -0.011587 |
| 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | 0.003393 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.003579 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.007434 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.013879 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | 0.005462 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | 0.004823 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.006176 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.010757 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003899 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.005846 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | (-) 426 | 0.003789 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.006176 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.010757 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003899 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.004206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.003246
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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 0.4292551017 11.6806254956
2 0.6462289102 17.5847831635
3 0.8834751604 24.0405820286
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.289619161458916
@@ 2 2 -458.072645352910968
@@ 2 3 -457.835399102764882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1356 %
Double Excitation Contribution : 2.8644 %
||T1||/||T2|| : 5.8234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.982857 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.054757 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.079461 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.034573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197115
Printed all double excitations greater than 0.033849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5098 %
Double Excitation Contribution : 2.4902 %
||T1||/||T2|| : 6.2576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973889 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.048514 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043080 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.032607 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.032732 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.050229 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.032607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197494
Printed all double excitations greater than 0.031561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2746 %
Double Excitation Contribution : 3.7254 %
||T1||/||T2|| : 5.0836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.963266 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.046779 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.039018 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.066988 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.041733 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.042837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196239
Printed all double excitations greater than 0.038602
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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 0.4146074696 11.2820431520
2 0.5958935176 16.2150874545
3 0.8503141043 23.1382237904
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.304266793516035
@@ 2 2 -458.122980745569350
@@ 2 3 -457.868560158859850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2129 %
Double Excitation Contribution (+/-): 0.1647 % / 0.6224 %
||T1||/||T2|| : 11.2269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.990580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.018767 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.028273 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4813 %
Double Excitation Contribution (+/-): 0.0733 % / 0.4455 %
||T1||/||T2|| : 13.8482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.969399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.021675 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.016754 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015501 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.016754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0936 %
Double Excitation Contribution (+/-): 0.1292 % / 0.7772 %
||T1||/||T2|| : 10.4558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.954678 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.026845 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.019903 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.026489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019041
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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 0.4292551017 11.6806254956
2 0.6462289102 17.5847831635
3 0.8834751604 24.0405820286
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.289619161458916
@@ 3 2 -458.072645352910968
@@ 3 3 -457.835399102764882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1356 %
Double Excitation Contribution : 2.8644 %
||T1||/||T2|| : 5.8234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.982857 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.054757 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.079461 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.034573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197115
Printed all double excitations greater than 0.033849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5098 %
Double Excitation Contribution : 2.4902 %
||T1||/||T2|| : 6.2576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973889 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.050229 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.043080 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.032732 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.032607 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.048514 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.032607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197494
Printed all double excitations greater than 0.031561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2746 %
Double Excitation Contribution : 3.7254 %
||T1||/||T2|| : 5.0836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.963266 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.039018 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.046779 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.066988 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.041733 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.042837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196239
Printed all double excitations greater than 0.038602
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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 0.4146074696 11.2820431520
2 0.5958935176 16.2150874545
3 0.8503141043 23.1382237904
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.304266793516035
@@ 3 2 -458.122980745569294
@@ 3 3 -457.868560158859850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2129 %
Double Excitation Contribution (+/-): 0.1647 % / 0.6224 %
||T1||/||T2|| : 11.2269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.990580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.028273 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031060 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.018767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4813 %
Double Excitation Contribution (+/-): 0.0733 % / 0.4455 %
||T1||/||T2|| : 13.8482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.969399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.021675 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015501 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.016754 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.016754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0936 %
Double Excitation Contribution (+/-): 0.1292 % / 0.7772 %
||T1||/||T2|| : 10.4558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.954678 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.019903 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.026845 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.026489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019041
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
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 0.8403041950 22.8658403027
2 0.8415089135 22.8986223624
3 0.9538265954 25.9549419582
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.878570068154374
@@ 4 2 -457.877365349592367
@@ 4 3 -457.765047667689430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3253 %
Double Excitation Contribution : 2.6747 %
||T1||/||T2|| : 6.0322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.694367 |
| 3 2 | 1 1 | 3 | | -0.694367 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007613 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.019543 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007613 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.009496 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.009496 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.024124 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.006858 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.019543 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.024124 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.006858 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.006686 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014157 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.014577 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.008775 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.030056 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030056 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012899 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.021738 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.021738 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.008916 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.010558 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030056 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.021738 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.006686 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014157 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.014577 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012899 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.008916 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | 0.008775 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.030056 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.021738 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.010558 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.029251 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.014672 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | -0.008197 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.029251 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.019238 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.023899 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.014671 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | 0.008197 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.029251 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.029251 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.019238 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.019238 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.019238 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.023899 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.023899 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.023899 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.021268 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.019215 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007465 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.021268 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.010560 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.019215 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.021268 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.023777 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.006762 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.006989 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.012798 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.019215 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021268 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.013321 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.010560 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.019215 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.010900 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.023777 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.007884 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.012798 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.013321 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.023777 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007465 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.023777 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.010900 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.006989 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.007884 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.006762 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.012798 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.012798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197307
Printed all double excitations greater than 0.006542
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 : 97.1812 %
Double Excitation Contribution : 2.8188 %
||T1||/||T2|| : 5.8717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.695282 |
| 3 2 | 1 1 | 3 | | 0.695280 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.042150 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.033597 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.033597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197161
Printed all double excitations greater than 0.033578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3625 %
Double Excitation Contribution : 2.6375 %
||T1||/||T2|| : 6.0757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.695008 |
| 3 2 | 2 1 | 4 | | -0.695008 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.012871 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.012871 |
| 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | -0.009037 |
| 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | 0.009037 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.006667 |
| 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.015066 |
| 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | -0.015251 |
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.032000 |
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.009122 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.032000 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.011470 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.025903 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | -0.030511 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | 0.030511 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.032000 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.030511 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.006667 |
| 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.015066 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.011470 |
| 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | 0.015251 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.025903 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.032000 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | -0.030511 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.009122 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.013302 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.013302 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.016363 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.007538 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.013628 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.013302 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.013302 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.016363 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.016363 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.016363 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.007538 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.013628 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.007538 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.007538 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.013628 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.013628 |
| 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | 0.022827 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008851 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.011933 |
| 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | -0.011704 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.008032 |
| 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | -0.022827 |
| 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | 0.023931 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.010564 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.012064 |
| 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | -0.011982 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.009423 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.022334 |
| 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | 0.007727 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.009703 |
| 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | -0.014845 |
| 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | 0.013091 |
| 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | -0.007422 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | -0.020122 |
| 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | -0.023931 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.008974 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.008032 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.022574 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.010564 |
| 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | 0.022827 |
| 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | 0.006776 |
| 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | -0.023931 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.009703 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.008974 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.010564 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.008851 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.010564 |
| 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | -0.006776 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.022574 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.012064 |
| 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | 0.011982 |
| 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | 0.022827 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.009423 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.022334 |
| 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | -0.023931 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.009703 |
| 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | -0.007727 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.009703 |
| 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | 0.014845 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.011933 |
| 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | -0.013091 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | 0.020122 |
| 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | 0.007422 |
| 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | 0.011705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197345
Printed all double excitations greater than 0.006496
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
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 0.8053988764 21.9160182682
2 0.8409534574 22.8835076320
3 0.9127600351 24.8374640075
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.913475386722723
@@ 4 2 -457.877920805728593
@@ 4 3 -457.806114227995863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4025 %
Double Excitation Contribution (+/-): 0.0930 % / 0.5045 %
||T1||/||T2|| : 12.8985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700005 |
| 3 2 | 1 1 | 3 | | 0.700005 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003559 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009282 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003559 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004593 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004560 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004593 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011223 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003315 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004560 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009282 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011223 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003315 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003122 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.006580 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008362 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.006829 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007545 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006265 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005041 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014690 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003408 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.005978 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005867 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.007950 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003529 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004736 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.010864 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003734 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003382 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003784 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.004919 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005041 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014690 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003408 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004736 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.010864 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003122 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006580 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008362 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.005978 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003734 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.006829 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005867 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003382 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007545 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.007950 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003784 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006265 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.004919 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003529 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.007606 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.007476 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.004438 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.013547 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.014203 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004611 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004665 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007476 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.004438 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.014203 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.007606 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.009671 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.003254 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.009671 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006743 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.011740 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004611 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.003254 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008669 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.011740 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004665 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004619 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003966 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004391 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.010804 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006284 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006162 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009607 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004306 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003260 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003246 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012508 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004065 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004377 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006628 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003315 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003891 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003102 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003966 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004391 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.010804 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006530 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006284 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006162 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009607 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003192 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003733 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.006266 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005158 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003950 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006271 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004306 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003260 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003891 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003102 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003246 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006530 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.006266 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004619 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012508 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005158 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003192 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003733 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004377 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003950 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004065 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006628 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006271 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.003092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1148 %
Double Excitation Contribution (+/-): 0.1222 % / 0.7630 %
||T1||/||T2|| : 10.5818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.701129 |
| 3 2 | 1 1 | 3 | | -0.701129 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.027489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4813 %
Double Excitation Contribution (+/-): 0.0628 % / 0.4559 %
||T1||/||T2|| : 13.8483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.695945 |
| 3 2 | 2 1 | 4 | | 0.695945 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.016413 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.016413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014405
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -458.7188742631291802
Iter. 1: Coupled cluster CC3 energy : -458.7207317257254999
Iter. 2: Coupled cluster CC3 energy : -458.7208597720751300
Iter. 3: Coupled cluster CC3 energy : -458.7208742050581805
Iter. 4: Coupled cluster CC3 energy : -458.7208742673689699
Iter. 5: Coupled cluster CC3 energy : -458.7208743813094998
Iter. 6: Coupled cluster CC3 energy : -458.7208743547407153
Iter. 7: Coupled cluster CC3 energy : -458.7208743505946131
CC3 energy converged to within 0.10D-07 is -458.720874350595
Final 2-norm of the CC vector function: 2.02169876D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.5595894653
Total RSTAR energy: -458.7188742631
Total CC3 energy: -458.7208743506
+--------------------------------------------+
! 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: 551
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= 0.841509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6046763325 16.4540800074
2 0.8132382307 22.1293379492
3 0.8392540262 22.8372637574
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.116198018056991
@@ 1 2 -457.907636119915878
@@ 1 3 -457.881620324368043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4585 %
Double Excitation Contribution : 5.5415 %
||T1||/||T2|| : 4.1286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.968993 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.091393 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.058991 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.073360 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.058991 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.073360 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.048599 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.048599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194379
Printed all double excitations greater than 0.047081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4355 %
Double Excitation Contribution : 4.5645 %
||T1||/||T2|| : 4.5725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.883990 |
| 2 2 | 1 1 | 17 | | 0.256703 |
| 3 3 | 1 1 | 20 | | 0.256703 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.084216 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.043032 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.043032 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.049255 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.046799 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.046799 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.049255 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.046799 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.046799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195382
Printed all double excitations greater than 0.042729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2291 %
Double Excitation Contribution : 2.7709 %
||T1||/||T2|| : 5.9236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | -0.695399 |
| 3 3 | 1 1 | 20 | | 0.695399 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.035708 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.035708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033292
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= 0.839254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604677 16.454087
2 0.813239 22.129364
3 0.839256 22.837316
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 -457.881618421135897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4585 %
Double Excitation Contribution : 5.5415 %
||T1||/||T2|| : 4.1286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.968993 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.091393 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.058991 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.073360 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.058991 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.073360 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.048599 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.048599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194379
Printed all double excitations greater than 0.047081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4355 %
Double Excitation Contribution : 4.5645 %
||T1||/||T2|| : 4.5725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.883990 |
| 2 2 | 1 1 | 17 | | 0.256703 |
| 3 3 | 1 1 | 20 | | 0.256703 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.084216 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.043033 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.043033 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.049255 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.046799 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.046799 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.049255 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.046799 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.046799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195382
Printed all double excitations greater than 0.042729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2291 %
Double Excitation Contribution : 2.7709 %
||T1||/||T2|| : 5.9236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | -0.695399 |
| 3 3 | 1 1 | 20 | | 0.695399 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.035708 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.035708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033292
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= 0.813239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604691 16.454467
2 0.813254 22.129776
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 -457.907620025075175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4639 %
Double Excitation Contribution : 5.5361 %
||T1||/||T2|| : 4.1308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969022 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.091344 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.058941 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.073327 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.058941 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.073327 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.048579 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.048579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194385
Printed all double excitations greater than 0.047058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4382 %
Double Excitation Contribution : 4.5618 %
||T1||/||T2|| : 4.5740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.884015 |
| 2 2 | 1 1 | 17 | | 0.256691 |
| 3 3 | 1 1 | 20 | | 0.256691 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.084193 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.043019 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.043019 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.049241 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.046785 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.046785 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.049241 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.046785 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.046785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195385
Printed all double excitations greater than 0.042717
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.604691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604778 16.456842
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 -458.116096532597567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5049 %
Double Excitation Contribution : 5.4951 %
||T1||/||T2|| : 4.1470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969232 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.091002 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.058567 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.073060 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.058567 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.073060 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.048402 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.048402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194427
Printed all double excitations greater than 0.046883
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
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= 0.777665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5910391762 16.0829941066
2 0.7284159902 19.8212073742
3 0.7764654145 21.1286987210
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.129835174400739
@@ 1 2 -457.992458360388810
@@ 1 3 -457.944408936046216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5098 %
Double Excitation Contribution (+/-): 0.2435 % / 1.2467 %
||T1||/||T2|| : 8.1304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.980027 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.041046 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.030429 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.036396 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.030429 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.036396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3847 %
Double Excitation Contribution (+/-): 0.1149 % / 0.5003 %
||T1||/||T2|| : 12.7094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.806272 |
| 2 2 | 1 1 | 17 | | -0.387319 |
| 3 3 | 1 1 | 20 | | -0.387319 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018493 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.017251 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.016391 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.017251 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.016391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2944 %
Double Excitation Contribution (+/-): 0.1218 % / 0.5838 %
||T1||/||T2|| : 11.8625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.529240 |
| 2 2 | 1 1 | 17 | | 0.575795 |
| 3 3 | 1 1 | 20 | | 0.575788 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.006407 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.005977 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.010499 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.009305 |
| 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | 0.003543 |
| 1 1 1 1 | 1 3 2 1 | 9 3 | (-) 39 | -0.003729 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.004295 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.013828 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | 0.003390 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005563 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003530 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.007016 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.008320 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | 0.003689 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.004980 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.006459 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005380 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.004441 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.005676 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.012335 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006583 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.013596 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | 0.003484 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | -0.008239 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | 0.006666 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | -0.005383 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | 0.003515 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | 0.006280 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.003745 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.004285 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005563 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003530 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.007016 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.008320 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | -0.003689 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.004980 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.006459 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005380 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.004441 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.005676 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.012335 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006583 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.013596 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | 0.003484 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | -0.008239 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | 0.006665 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | 0.005383 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | -0.003515 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | 0.006279 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.003745 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.004285 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.011709 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003751 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003751 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005409 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.006812 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004526 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.010844 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.007490 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | 0.005615 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.011551 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | -0.005013 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.006041 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.008601 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | -0.007500 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | 0.011806 |
| 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | 0.003476 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.003551 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.008134 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.014455 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | 0.005699 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | -0.004848 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | 0.003689 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.011551 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | -0.005383 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | -0.011806 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | 0.003515 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | 0.004848 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.006508 |
| 1 1 2 2 | 3 1 1 1 | 9 7 | (-) 296 | 0.004068 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.006699 |
| 1 1 2 2 | 3 2 1 1 | 9 8 | (-) 297 | -0.003590 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.011215 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004115 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.006699 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.011215 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.009974 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004115 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.006812 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004526 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.010844 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | 0.003689 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.011551 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | -0.005383 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | -0.011806 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | 0.003515 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | 0.004848 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.007490 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | 0.005615 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.011551 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | -0.005013 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.006041 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.008601 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | -0.007500 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | -0.011806 |
| 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | 0.003476 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.003551 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.008134 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.014455 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | 0.005699 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | 0.004848 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.006699 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.011215 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004115 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.006508 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | (-) 426 | 0.004068 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.006699 |
| 1 1 3 3 | 3 2 1 1 | 10 9 | (-) 427 | -0.003590 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.011215 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004115 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.004295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.003360
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= 0.776465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591038 16.082971
2 0.728416 19.821217
3 0.776466 21.128708
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 -457.944408610194898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5098 %
Double Excitation Contribution (+/-): 0.2435 % / 1.2467 %
||T1||/||T2|| : 8.1304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.980027 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.041046 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.030429 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.036396 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.030429 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.036396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3847 %
Double Excitation Contribution (+/-): 0.1149 % / 0.5003 %
||T1||/||T2|| : 12.7093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.806275 |
| 2 2 | 1 1 | 17 | | -0.387316 |
| 3 3 | 1 1 | 20 | | -0.387317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018493 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.017251 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.016391 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.017251 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.016391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2944 %
Double Excitation Contribution (+/-): 0.1218 % / 0.5838 %
||T1||/||T2|| : 11.8625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.529238 |
| 2 2 | 1 1 | 17 | | 0.575796 |
| 3 3 | 1 1 | 20 | | 0.575790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.006407 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.005977 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.010499 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.009305 |
| 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | 0.003543 |
| 1 1 1 1 | 1 3 2 1 | 9 3 | (-) 39 | -0.003729 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.004295 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.013828 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | 0.003390 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005563 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003530 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.007016 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.008320 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | 0.003689 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.004980 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.006459 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005380 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.004441 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.005676 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.012335 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006583 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.013596 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | 0.003484 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | -0.008239 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | 0.006666 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | -0.005383 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | 0.003515 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | 0.006280 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.003745 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.004285 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005563 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003530 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.007016 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.008320 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | -0.003689 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.004980 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.006459 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005380 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.004441 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.005676 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.012335 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006583 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.013596 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | 0.003484 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | -0.008239 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | 0.006665 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | 0.005383 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | -0.003515 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | 0.006279 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.003745 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.004285 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.011709 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003751 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003751 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005409 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.006812 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004526 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.010844 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.007490 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | 0.005616 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.011551 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | -0.005013 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.006041 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.008601 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | -0.007500 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | 0.011806 |
| 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | 0.003476 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.003551 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.008134 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.014455 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | 0.005699 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | -0.004848 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | 0.003689 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.011551 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | -0.005383 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | -0.011806 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | 0.003515 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | 0.004848 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.006508 |
| 1 1 2 2 | 3 1 1 1 | 9 7 | (-) 296 | 0.004068 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.006699 |
| 1 1 2 2 | 3 2 1 1 | 9 8 | (-) 297 | -0.003590 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.011215 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004115 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.006699 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.011215 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.009974 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004115 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.006812 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004526 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.010844 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | 0.003689 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.011551 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | -0.005383 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | -0.011806 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | 0.003515 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | 0.004848 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.007490 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | 0.005615 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.011551 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | -0.005013 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.006041 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.008601 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | -0.007500 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | -0.011806 |
| 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | 0.003476 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.003551 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.008134 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.014455 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | 0.005699 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | 0.004848 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.006699 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.011215 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004115 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.006508 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | (-) 426 | 0.004068 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.006699 |
| 1 1 3 3 | 3 2 1 1 | 10 9 | (-) 427 | -0.003590 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.011215 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004115 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.004295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.003360
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= 0.728416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591053 16.083371
2 0.728431 19.821624
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -457.992443061987160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5122 %
Double Excitation Contribution (+/-): 0.2431 % / 1.2448 %
||T1||/||T2|| : 8.1371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.980043 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.041014 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.030387 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.036373 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.030387 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.036373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3847 %
Double Excitation Contribution (+/-): 0.1149 % / 0.5003 %
||T1||/||T2|| : 12.7095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.806274 |
| 2 2 | 1 1 | 17 | | -0.387318 |
| 3 3 | 1 1 | 20 | | -0.387318 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018492 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.017251 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.016391 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.017251 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.016391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015688
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.591053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591099 16.084612
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.129775722639351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5190 %
Double Excitation Contribution (+/-): 0.2418 % / 1.2392 %
||T1||/||T2|| : 8.1562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.980087 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.040916 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.030275 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.036294 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.030275 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.036294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024339
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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= 0.883475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4281609015 11.6508507943
2 0.6442626396 17.5312782177
3 0.8822022730 24.0059450017
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.292713449099892
@@ 2 2 -458.076611711017563
@@ 2 3 -457.838672077586295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8637 %
Double Excitation Contribution : 3.1363 %
||T1||/||T2|| : 5.5574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.981444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.059014 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.083973 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.035974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196839
Printed all double excitations greater than 0.035419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3618 %
Double Excitation Contribution : 2.6382 %
||T1||/||T2|| : 6.0749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.050366 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043948 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.033052 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.033600 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.052658 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.033052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9802 %
Double Excitation Contribution : 4.0198 %
||T1||/||T2|| : 4.8864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.961273 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.049114 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.042410 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.069408 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.043252 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195939
Printed all double excitations greater than 0.040099
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= 0.882202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428161 11.650862
2 0.644264 17.531305
3 0.882203 24.005960
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 -457.838671527556187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8637 %
Double Excitation Contribution : 3.1363 %
||T1||/||T2|| : 5.5574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.981444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.059014 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.083973 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.035974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196839
Printed all double excitations greater than 0.035419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3618 %
Double Excitation Contribution : 2.6382 %
||T1||/||T2|| : 6.0749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.050366 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043948 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.033052 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.033600 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.052658 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.033052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9803 %
Double Excitation Contribution : 4.0197 %
||T1||/||T2|| : 4.8864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.961274 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.049114 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.042410 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.069408 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.043251 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195939
Printed all double excitations greater than 0.040099
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= 0.644264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428274 11.653941
2 0.644446 17.536265
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= 0.644446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428274 11.653939
2 0.644446 17.536262
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 -458.076428568593371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8862 %
Double Excitation Contribution : 3.1138 %
||T1||/||T2|| : 5.5781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.981564 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.058634 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.083585 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.035864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3728 %
Double Excitation Contribution : 2.6272 %
||T1||/||T2|| : 6.0880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.050246 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043879 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.033019 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.033543 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.052450 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.033019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197355
Printed all double excitations greater than 0.032417
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.428274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428368 11.656476
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 -458.292506741069360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9037 %
Double Excitation Contribution : 3.0963 %
||T1||/||T2|| : 5.5943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.981654 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.058343 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.083278 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.035789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196879
Printed all double excitations greater than 0.035193
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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= 0.850314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4136468172 11.2559024712
2 0.5943548289 16.1732176059
3 0.8493922986 23.1131401817
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.307227533352489
@@ 2 2 -458.126519521708360
@@ 2 3 -457.871482052012936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1374 %
Double Excitation Contribution (+/-): 0.1811 % / 0.6815 %
||T1||/||T2|| : 10.7205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.990149 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020380 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.030394 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4552 %
Double Excitation Contribution (+/-): 0.0758 % / 0.4691 %
||T1||/||T2|| : 13.5110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.969258 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022435 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.016981 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015895 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.016981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0183 %
Double Excitation Contribution (+/-): 0.1399 % / 0.8418 %
||T1||/||T2|| : 10.0433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.953616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.028075 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.021604 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.027468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019816
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= 0.849392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413647 11.255900
2 0.594355 16.173231
3 0.849392 23.113141
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 -457.871482036646512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1374 %
Double Excitation Contribution (+/-): 0.1811 % / 0.6815 %
||T1||/||T2|| : 10.7205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.990149 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020380 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.030394 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4552 %
Double Excitation Contribution (+/-): 0.0758 % / 0.4691 %
||T1||/||T2|| : 13.5110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.969258 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022435 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.016981 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015895 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.016981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0183 %
Double Excitation Contribution (+/-): 0.1399 % / 0.8418 %
||T1||/||T2|| : 10.0433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.953616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.028075 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.021604 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.027468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019816
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= 0.594355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413758 11.258923
2 0.594526 16.177885
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= 0.594526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413758 11.258923
2 0.594526 16.177883
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 -458.126348066626633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1438 %
Double Excitation Contribution (+/-): 0.1796 % / 0.6765 %
||T1||/||T2|| : 10.7611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.990192 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020231 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.030218 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4572 %
Double Excitation Contribution (+/-): 0.0755 % / 0.4673 %
||T1||/||T2|| : 13.5369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.969286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022376 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.016961 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015869 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.016961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014734
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413831 11.260908
Converged root to diff. -0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.307043580445054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1481 %
Double Excitation Contribution (+/-): 0.1787 % / 0.6732 %
||T1||/||T2|| : 10.7880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.990214 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020127 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.030089 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018460
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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= 0.883475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4281609015 11.6508507943
2 0.6442626396 17.5312782177
3 0.8822022730 24.0059450017
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.292713449099892
@@ 3 2 -458.076611711017620
@@ 3 3 -457.838672077586295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8637 %
Double Excitation Contribution : 3.1363 %
||T1||/||T2|| : 5.5574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.981444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.059014 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.083973 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.035974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196839
Printed all double excitations greater than 0.035419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3618 %
Double Excitation Contribution : 2.6382 %
||T1||/||T2|| : 6.0749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.052658 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.043948 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.033600 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.033052 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.050366 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.033052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9802 %
Double Excitation Contribution : 4.0198 %
||T1||/||T2|| : 4.8864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.961273 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042410 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.049114 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.069408 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.043252 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195939
Printed all double excitations greater than 0.040099
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= 0.882202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428161 11.650862
2 0.644264 17.531305
3 0.882203 24.005960
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 -457.838671527556244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8637 %
Double Excitation Contribution : 3.1363 %
||T1||/||T2|| : 5.5574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.981444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.059014 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.083973 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.035974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196839
Printed all double excitations greater than 0.035419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3618 %
Double Excitation Contribution : 2.6382 %
||T1||/||T2|| : 6.0749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.052658 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.043948 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.033600 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.033052 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.050366 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.033052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9803 %
Double Excitation Contribution : 4.0197 %
||T1||/||T2|| : 4.8864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.961274 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042410 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.049114 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.069408 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.043251 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195939
Printed all double excitations greater than 0.040099
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= 0.644264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428274 11.653941
2 0.644446 17.536265
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= 0.644446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428274 11.653939
2 0.644446 17.536262
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 -458.076428568593371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8862 %
Double Excitation Contribution : 3.1138 %
||T1||/||T2|| : 5.5781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.981564 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.058634 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.083585 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.035864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3728 %
Double Excitation Contribution : 2.6272 %
||T1||/||T2|| : 6.0880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.052450 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.043879 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.033543 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.033019 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.050246 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.033019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197355
Printed all double excitations greater than 0.032417
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.428274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428368 11.656476
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 -458.292506741069360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9037 %
Double Excitation Contribution : 3.0963 %
||T1||/||T2|| : 5.5943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.981654 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.058343 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.083278 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.035789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196879
Printed all double excitations greater than 0.035193
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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= 0.850314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4136468172 11.2559024712
2 0.5943548289 16.1732176059
3 0.8493922986 23.1131401817
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.307227533352489
@@ 3 2 -458.126519521708360
@@ 3 3 -457.871482052012936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1374 %
Double Excitation Contribution (+/-): 0.1811 % / 0.6815 %
||T1||/||T2|| : 10.7205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.990149 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.030394 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032813 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4552 %
Double Excitation Contribution (+/-): 0.0758 % / 0.4691 %
||T1||/||T2|| : 13.5110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.969258 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.022435 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015895 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.016981 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.016981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0183 %
Double Excitation Contribution (+/-): 0.1399 % / 0.8418 %
||T1||/||T2|| : 10.0433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.953616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.021604 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.028075 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.027468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019816
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= 0.849392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413647 11.255900
2 0.594355 16.173231
3 0.849392 23.113141
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 -457.871482036646512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1374 %
Double Excitation Contribution (+/-): 0.1811 % / 0.6815 %
||T1||/||T2|| : 10.7205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.990149 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.030394 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032813 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4552 %
Double Excitation Contribution (+/-): 0.0758 % / 0.4691 %
||T1||/||T2|| : 13.5110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.969258 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.022435 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015895 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.016981 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.016981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0183 %
Double Excitation Contribution (+/-): 0.1399 % / 0.8418 %
||T1||/||T2|| : 10.0433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.953616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.021604 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.028075 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.027468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019816
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= 0.594355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413758 11.258923
2 0.594526 16.177885
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= 0.594526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413758 11.258923
2 0.594526 16.177883
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 -458.126348066626633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1438 %
Double Excitation Contribution (+/-): 0.1796 % / 0.6765 %
||T1||/||T2|| : 10.7611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.990192 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.030218 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032666 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4572 %
Double Excitation Contribution (+/-): 0.0755 % / 0.4673 %
||T1||/||T2|| : 13.5369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.969286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.022376 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015869 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.016961 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.016961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014734
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413831 11.260908
Converged root to diff. -0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.307043580445054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1481 %
Double Excitation Contribution (+/-): 0.1787 % / 0.6732 %
||T1||/||T2|| : 10.7880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.990214 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.030089 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032560 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018460
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
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= 0.953827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8383083590 22.8115308430
2 0.8391385036 22.8341202277
3 0.9520102017 25.9055153693
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.882565991599108
@@ 4 2 -457.881735846961590
@@ 4 3 -457.768864148931698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1719 %
Double Excitation Contribution : 2.8281 %
||T1||/||T2|| : 5.8616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693677 |
| 3 2 | 1 1 | 3 | | -0.693677 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007876 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.019817 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007876 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.009887 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.009887 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.024722 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.006790 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.019817 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.024722 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.006790 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007199 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014507 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.014952 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.009032 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.030532 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030532 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.013432 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.022105 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.022105 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.009177 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.010688 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030532 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.022105 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007199 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014507 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.014952 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.013432 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.009177 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | 0.009032 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.030532 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.022105 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.010688 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.029667 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018211 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | -0.009002 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.029667 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.020182 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.024214 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018211 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | 0.009002 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.029667 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.029667 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.020182 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.020182 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.020182 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.024214 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.024214 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.024214 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.021879 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.019886 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007895 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.021879 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.010903 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.019886 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.021879 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.024379 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007120 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007411 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.013225 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.019886 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021879 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.013771 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.010903 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.019886 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.011172 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.024379 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008234 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.013225 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.013771 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.024379 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007895 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.024379 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.011172 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007411 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008234 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007120 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.013225 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.013225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197152
Printed all double excitations greater than 0.006727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7098 %
Double Excitation Contribution : 3.2902 %
||T1||/||T2|| : 5.4215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693539 |
| 3 2 | 1 1 | 3 | | 0.693539 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.062471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2509 %
Double Excitation Contribution : 2.7491 %
||T1||/||T2|| : 5.9477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.694357 |
| 3 2 | 2 1 | 4 | | -0.694357 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.012975 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.012975 |
| 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | -0.008980 |
| 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | 0.008980 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.007066 |
| 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.015534 |
| 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | -0.015540 |
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.032526 |
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.009359 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.032526 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.011819 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.026589 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | -0.031142 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | 0.031142 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.032526 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.031142 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.007066 |
| 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.015534 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.011819 |
| 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | 0.015540 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.026589 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.032526 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | -0.031142 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.009359 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.014016 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.014016 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.016585 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.007697 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.013578 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.014016 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.014016 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.016585 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.016585 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.016585 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.007697 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.013578 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.007697 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.007697 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.013578 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.013578 |
| 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | 0.023422 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008989 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.012137 |
| 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | -0.011765 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.008261 |
| 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | -0.023422 |
| 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | 0.024681 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.011087 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.012465 |
| 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | -0.012108 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.009477 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.022699 |
| 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | 0.007678 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.009761 |
| 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | -0.014959 |
| 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | 0.013201 |
| 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | -0.007564 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | -0.020289 |
| 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | -0.024681 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.009758 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.008261 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.022965 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.011087 |
| 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | 0.023422 |
| 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | 0.007003 |
| 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | -0.024681 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.009761 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009758 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.011087 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.008989 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.011087 |
| 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | -0.007003 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.022965 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.012465 |
| 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | 0.012108 |
| 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | 0.023422 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.009477 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.022699 |
| 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | -0.024681 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.009761 |
| 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | -0.007678 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.009761 |
| 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | 0.014959 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.012137 |
| 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | -0.013201 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | 0.020289 |
| 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | 0.007564 |
| 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | 0.011765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197232
Printed all double excitations greater than 0.006632
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= 0.952010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838310 22.811567
2 0.839140 22.834171
3 0.952012 25.905552
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 -457.768862795758935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1718 %
Double Excitation Contribution : 2.8282 %
||T1||/||T2|| : 5.8616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693677 |
| 3 2 | 1 1 | 3 | | -0.693677 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007876 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.019817 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007876 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.009887 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.009887 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.024722 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.006790 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.019817 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.024722 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.006790 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007199 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014507 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.014952 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.009032 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.030532 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030532 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.013432 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.022105 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.022105 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.009177 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.010688 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030532 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.022105 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007199 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014507 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.014952 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.013432 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.009177 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | 0.009032 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.030532 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.022105 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.010688 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.029667 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018211 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | -0.009002 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.029667 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.020182 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.024214 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018211 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | 0.009002 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.029667 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.029667 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.020182 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.020182 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.020182 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.024214 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.024214 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.024214 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.021879 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.019886 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007895 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.021879 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.010903 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.019886 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.021879 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.024379 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007119 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007411 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.013225 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.019886 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021879 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.013771 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.010903 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.019886 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.011172 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.024379 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008234 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.013225 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.013771 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.024379 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007895 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.024379 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.011172 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007411 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008234 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007119 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.013225 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.013225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197152
Printed all double excitations greater than 0.006727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7098 %
Double Excitation Contribution : 3.2902 %
||T1||/||T2|| : 5.4215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693539 |
| 3 2 | 1 1 | 3 | | 0.693539 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.062471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2509 %
Double Excitation Contribution : 2.7491 %
||T1||/||T2|| : 5.9477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.694357 |
| 3 2 | 2 1 | 4 | | -0.694357 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.012975 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.012975 |
| 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | -0.008980 |
| 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | 0.008980 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.007066 |
| 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.015534 |
| 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | -0.015540 |
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.032526 |
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.009359 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.032526 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.011819 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.026589 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | -0.031142 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | 0.031142 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.032526 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.031142 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.007066 |
| 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.015534 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.011819 |
| 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | 0.015540 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.026589 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.032526 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | -0.031142 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.009359 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.014016 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.014016 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.016585 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.007697 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.013578 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.014016 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.014016 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.016585 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.016585 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.016585 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.007697 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.013578 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.007697 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.007697 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.013578 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.013578 |
| 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | 0.023422 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008989 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.012137 |
| 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | -0.011765 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.008261 |
| 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | -0.023422 |
| 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | 0.024681 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.011087 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.012465 |
| 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | -0.012108 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.009477 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.022699 |
| 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | 0.007677 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.009761 |
| 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | -0.014959 |
| 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | 0.013201 |
| 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | -0.007564 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | -0.020289 |
| 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | -0.024681 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.009758 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.008261 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.022965 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.011087 |
| 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | 0.023422 |
| 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | 0.007003 |
| 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | -0.024681 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.009761 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009758 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.011087 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.008989 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.011087 |
| 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | -0.007003 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.022965 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.012465 |
| 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | 0.012108 |
| 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | 0.023422 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.009477 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.022699 |
| 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | -0.024681 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.009761 |
| 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | -0.007677 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.009761 |
| 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | 0.014959 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.012137 |
| 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | -0.013201 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | 0.020289 |
| 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | 0.007564 |
| 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | 0.011765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197232
Printed all double excitations greater than 0.006632
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= 0.839140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838395 22.813891
2 0.839256 22.837324
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= 0.839256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838395 22.813889
2 0.839256 22.837321
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 -457.881618213239108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1775 %
Double Excitation Contribution : 2.8225 %
||T1||/||T2|| : 5.8676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693699 |
| 3 2 | 1 1 | 3 | | -0.693699 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007867 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.019803 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007867 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.009871 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.009871 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.024703 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.006791 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.019803 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.024703 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.006791 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007187 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014493 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.014941 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.009020 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.030507 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030507 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.013415 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.022088 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.022088 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.009164 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.010681 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030507 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.022088 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007187 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014493 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.014941 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.013415 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.009164 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | 0.009020 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.030507 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.022088 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.010681 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.029634 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018129 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | -0.008987 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.029634 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.020159 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.024206 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018129 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | 0.008987 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.029634 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.029634 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.020159 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.020159 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.020159 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.024206 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.024206 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.024206 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.021855 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.019867 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007882 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.021855 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.010893 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.019867 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.021855 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.024356 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007109 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007394 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.013216 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.019867 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021855 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.013741 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.010893 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.019867 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.011166 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.024356 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008225 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.013216 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.013741 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.024356 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007882 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.024356 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.011166 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007394 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008225 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007109 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.013216 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.013216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.006720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7380 %
Double Excitation Contribution : 3.2620 %
||T1||/||T2|| : 5.4457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693646 |
| 3 2 | 1 1 | 3 | | 0.693647 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.061114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196711
Printed all double excitations greater than 0.036122
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.838395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838396 22.813905
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 -457.882478731833658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1775 %
Double Excitation Contribution : 2.8225 %
||T1||/||T2|| : 5.8676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693699 |
| 3 2 | 1 1 | 3 | | -0.693699 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007867 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.019803 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007867 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.009871 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.009871 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.024703 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.006791 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.019803 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.024703 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.006791 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007187 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014493 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.014941 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.009020 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.030507 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030507 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.013415 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.022088 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.022088 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.009164 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.010681 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030507 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.022088 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007187 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014493 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.014941 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.013415 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.009164 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | 0.009020 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.030507 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.022088 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.010681 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.029634 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018129 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | -0.008987 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.029634 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.020159 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.024206 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018129 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | 0.008987 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.029634 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.029634 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.020159 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.020159 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.020159 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.024206 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.024206 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.024206 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.021855 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.019867 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007882 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.021855 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.010893 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.019867 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.021855 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.024356 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007109 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007394 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.013216 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.019867 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021855 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.013741 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.010893 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.019867 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.011166 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.024356 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008225 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.013216 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.013741 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.024356 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007882 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.024356 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.011166 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007394 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008225 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007109 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.013216 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.013216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.006720
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
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= 0.912760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8034010925 21.8616558024
2 0.8386010232 22.8194946421
3 0.9111226225 24.7929077431
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.917473258105701
@@ 4 2 -457.882273327360849
@@ 4 3 -457.809751728101276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3617 %
Double Excitation Contribution (+/-): 0.0957 % / 0.5425 %
||T1||/||T2|| : 12.4771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699789 |
| 3 2 | 1 1 | 3 | | 0.699789 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003669 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009458 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003669 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004771 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004568 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004771 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011527 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003286 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004568 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009458 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011527 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003286 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003238 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007134 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008646 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.007009 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007662 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006419 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.004947 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014919 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003471 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006324 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005998 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008156 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003502 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004656 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.011023 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003852 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003527 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003832 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005123 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.004947 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014919 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003471 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004656 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.011023 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003238 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007134 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008646 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006324 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003852 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.007009 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005998 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003527 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007662 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008156 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003832 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006419 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005123 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003502 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.007778 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009301 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.005060 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.013797 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.015081 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004617 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004739 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009301 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.005060 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.015081 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.007778 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.010161 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.003556 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.010161 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006894 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012041 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004617 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.003556 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008856 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012041 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004739 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004843 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.004009 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004384 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011058 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006447 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006359 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009880 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004352 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003348 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003601 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012931 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004210 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004432 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003227 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006938 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | 0.003198 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003455 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003894 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003266 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.004009 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004384 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011058 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006700 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006447 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006359 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009880 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003256 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003717 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.006318 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005261 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.004011 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006434 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004352 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003348 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003894 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003266 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003601 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006700 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.006318 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004843 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012931 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005261 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003256 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003717 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004432 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003227 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.004011 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004210 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006938 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | 0.003198 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006434 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.003196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8788 %
Double Excitation Contribution (+/-): 0.1462 % / 0.9751 %
||T1||/||T2|| : 9.3908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700234 |
| 3 2 | 1 1 | 3 | | -0.700234 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.046051 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.022786 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.021520 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.021520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4595 %
Double Excitation Contribution (+/-): 0.0653 % / 0.4753 %
||T1||/||T2|| : 13.5647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.695697 |
| 3 2 | 2 1 | 4 | | 0.695697 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.016619 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.016619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014704
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= 0.911123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803402 21.861681
2 0.838602 22.819522
3 0.911124 24.792933
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 -457.809750807103683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3617 %
Double Excitation Contribution (+/-): 0.0957 % / 0.5425 %
||T1||/||T2|| : 12.4771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699789 |
| 3 2 | 1 1 | 3 | | 0.699789 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003669 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009458 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003669 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004771 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004568 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004771 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011527 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003286 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004568 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009458 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011527 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003286 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003238 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007134 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008646 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.007009 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007662 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006419 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.004947 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014919 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003471 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006324 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005998 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008156 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003502 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004656 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.011024 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003852 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003527 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003832 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005124 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.004947 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014919 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003471 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004656 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.011024 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003238 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007134 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008646 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006324 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003852 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.007009 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005998 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003527 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007662 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008156 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003832 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006419 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005123 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003502 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.007778 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009301 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.005060 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.013797 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.015081 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004617 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004739 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009301 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.005060 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.015081 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.007778 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.010161 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.003556 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.010161 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006894 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012041 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004617 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.003556 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008856 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012041 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004739 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004843 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.004009 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004384 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011058 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006447 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006359 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009880 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004352 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003349 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003601 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012931 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004210 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004432 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003227 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006938 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | 0.003198 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003455 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003894 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003266 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.004009 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004384 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011058 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006700 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006447 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006359 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009880 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003256 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003717 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.006318 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005261 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.004011 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006434 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004352 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003349 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003894 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003266 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003601 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006700 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.006318 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004843 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012931 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005261 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003256 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003717 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004432 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003227 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.004011 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004210 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006938 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | 0.003198 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006434 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.003196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8788 %
Double Excitation Contribution (+/-): 0.1462 % / 0.9751 %
||T1||/||T2|| : 9.3908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700234 |
| 3 2 | 1 1 | 3 | | -0.700234 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.046051 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.022786 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.021520 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.021520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4595 %
Double Excitation Contribution (+/-): 0.0653 % / 0.4753 %
||T1||/||T2|| : 13.5648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.695698 |
| 3 2 | 2 1 | 4 | | 0.695698 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.016619 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.016619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014704
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= 0.838602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803442 21.862760
2 0.838683 22.821735
Converged root to diff. -0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -457.882190998512613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3617 %
Double Excitation Contribution (+/-): 0.0957 % / 0.5425 %
||T1||/||T2|| : 12.4771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699789 |
| 3 2 | 1 1 | 3 | | 0.699789 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003669 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009458 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003669 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004771 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004568 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004771 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011527 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003286 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004568 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009458 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011527 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003286 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003238 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007134 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008646 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.007009 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007662 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006419 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.004947 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014919 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003471 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006324 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005998 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008156 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003502 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004656 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.011024 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003852 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003527 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003832 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005123 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.004947 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014919 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003471 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004656 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.011024 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003238 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007134 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008646 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006324 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003852 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.007009 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005998 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003527 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007662 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008156 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003832 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006419 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005124 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003502 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.007778 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009301 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.005060 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.013797 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.015081 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004617 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004739 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009301 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.005060 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.015081 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.007778 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.010161 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.003556 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.010161 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006894 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012041 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004617 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.003556 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008856 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012041 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004739 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004843 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.004009 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004384 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011058 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006447 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006359 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009880 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004352 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003349 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003601 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012931 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004210 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004432 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003227 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006938 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | 0.003198 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003455 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003894 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003266 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.004009 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004384 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011058 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006700 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006447 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006359 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009880 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003256 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003717 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.006318 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005261 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.004011 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006434 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004352 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003348 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003894 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003266 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003601 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006700 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.006318 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004843 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012931 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005261 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003256 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003717 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004432 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003227 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.004011 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004210 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006938 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | 0.003198 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006434 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.003196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8903 %
Double Excitation Contribution (+/-): 0.1455 % / 0.9642 %
||T1||/||T2|| : 9.4402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700286 |
| 3 2 | 1 1 | 3 | | -0.700286 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.045116 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.022660 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.021380 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.021380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021068
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.803442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803486 21.863978
Converged root to diff. -0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -457.917387908669241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3631 %
Double Excitation Contribution (+/-): 0.0956 % / 0.5414 %
||T1||/||T2|| : 12.4903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699795 |
| 3 2 | 1 1 | 3 | | 0.699795 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003666 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009449 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003666 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004764 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004567 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004764 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011516 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003285 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004567 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009449 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011516 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003285 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003235 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007116 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008632 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.007003 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007655 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006416 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.004949 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014909 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003470 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006313 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005993 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008147 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003504 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004652 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.011016 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003847 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003523 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003831 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005117 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.004949 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014909 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003470 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004652 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.011016 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003235 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007116 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008632 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006313 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003847 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.007003 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005993 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003523 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007655 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008147 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003831 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006416 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005117 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003504 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.007773 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009267 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.005051 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.013783 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.015053 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004615 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004736 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009267 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.005051 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.015053 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.007773 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.010148 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.003550 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.010148 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006887 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012034 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004615 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.003550 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008849 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012034 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004736 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004838 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.004007 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004381 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011049 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006441 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006355 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009874 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004344 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003343 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003593 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012918 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004208 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004429 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003222 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006929 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | 0.003197 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003452 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003892 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003260 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.004007 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004381 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011049 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006688 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006441 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006355 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009874 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003254 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003718 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.006314 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005257 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.004009 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006431 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004344 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003343 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003892 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003260 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003593 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006688 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.006314 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004838 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012918 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005257 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003254 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003718 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004429 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003222 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.004009 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004208 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006929 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | 0.003197 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006431 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.003192
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -458.5595894653
Total MP2 energy: -458.7038506920
Total CC2 energy: -458.7041422287
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6164176 | 16.77358 | 135288.026 | 97.02 |
| ^1A1 | 2 | 0.8251190 | 22.45263 | 181092.677 | 97.85 |
| ^1A1 | 3 | 0.8464706 | 23.03364 | 185778.832 | 98.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.6010127 | 16.35439 | 131907.029 | 99.13 |
| ^3A1 | 2 | 0.7333433 | 19.95529 | 160950.253 | 99.68 |
| ^3A1 | 3 | 0.7820751 | 21.28135 | 171645.649 | 99.60 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4326029 | 11.77172 | 94945.356 | 98.03 |
| ^1B1 | 2 | 0.6497968 | 17.68187 | 142613.918 | 98.56 |
| ^1B1 | 3 | 0.8924044 | 24.28356 | 195860.129 | 98.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4172149 | 11.35299 | 91568.081 | 99.41 |
| ^3B1 | 2 | 0.5979628 | 16.27140 | 131237.663 | 99.67 |
| ^3B1 | 3 | 0.8579413 | 23.34577 | 188296.354 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4326029 | 11.77172 | 94945.356 | 98.03 |
| ^1B2 | 2 | 0.6497968 | 17.68187 | 142613.918 | 98.56 |
| ^1B2 | 3 | 0.8924044 | 24.28356 | 195860.129 | 98.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4172149 | 11.35299 | 91568.081 | 99.41 |
| ^3B2 | 2 | 0.5979628 | 16.27140 | 131237.663 | 99.67 |
| ^3B2 | 3 | 0.8579413 | 23.34577 | 188296.354 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8460547 | 23.02232 | 185687.533 | 98.64 |
| ^1A2 | 2 | 0.8464709 | 23.03365 | 185778.895 | 98.60 |
| ^1A2 | 3 | 0.9598183 | 26.11799 | 210655.776 | 98.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8087430 | 22.00702 | 177498.573 | 99.65 |
| ^3A2 | 2 | 0.8481760 | 23.08004 | 186153.118 | 99.59 |
| ^3A2 | 3 | 0.9162961 | 24.93369 | 201103.753 | 99.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.0877246228
2 ^1A1 -457.8790232706
3 ^1A1 -457.8576715811
1 ^3A1 -458.1031295767
2 ^3A1 -457.9707989106
3 ^3A1 -457.9220670998
1 ^1B1 -458.2715393499
2 ^1B1 -458.0543454006
3 ^1B1 -457.8117378115
1 ^3B1 -458.2869273472
2 ^3B1 -458.1061794335
3 ^3B1 -457.8462009063
1 ^1B2 -458.2715393499
2 ^1B2 -458.0543454006
3 ^1B2 -457.8117378115
1 ^3B2 -458.2869273472
2 ^3B2 -458.1061794335
3 ^3B2 -457.8462009063
1 ^1A2 -457.8580875690
2 ^1A2 -457.8576712905
3 ^1A2 -457.7443238820
1 ^3A2 -457.8953992160
2 ^3A2 -457.8559662060
3 ^3A2 -457.7878461027
Total SCF energy: -458.5595894653
Total RSTAR energy: -458.7041422287
Total CCSD energy: -458.7188742631
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6056771 | 16.48131 | 132930.755 | 95.05 |
| ^1A1 | 2 | 0.8143976 | 22.16089 | 178739.604 | 95.77 |
| ^1A1 | 3 | 0.8415089 | 22.89862 | 184689.844 | 97.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5917599 | 16.10261 | 129876.277 | 98.67 |
| ^3A1 | 2 | 0.7295322 | 19.85158 | 160113.805 | 99.41 |
| ^3A1 | 3 | 0.7776648 | 21.16134 | 170677.695 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4292551 | 11.68063 | 94210.604 | 97.14 |
| ^1B1 | 2 | 0.6462289 | 17.58478 | 141830.851 | 97.51 |
| ^1B1 | 3 | 0.8834752 | 24.04058 | 193900.383 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4146075 | 11.28204 | 90995.821 | 99.21 |
| ^3B1 | 2 | 0.5958935 | 16.21509 | 130783.509 | 99.48 |
| ^3B1 | 3 | 0.8503141 | 23.13822 | 186622.373 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4292551 | 11.68063 | 94210.604 | 97.14 |
| ^1B2 | 2 | 0.6462289 | 17.58478 | 141830.851 | 97.51 |
| ^1B2 | 3 | 0.8834752 | 24.04058 | 193900.383 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4146075 | 11.28204 | 90995.821 | 99.21 |
| ^3B2 | 2 | 0.5958935 | 16.21509 | 130783.509 | 99.48 |
| ^3B2 | 3 | 0.8503141 | 23.13822 | 186622.373 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8403042 | 22.86584 | 184425.452 | 97.33 |
| ^1A2 | 2 | 0.8415089 | 22.89862 | 184689.857 | 97.18 |
| ^1A2 | 3 | 0.9538266 | 25.95494 | 209340.738 | 97.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8053989 | 21.91602 | 176764.620 | 99.40 |
| ^3A2 | 2 | 0.8409535 | 22.88351 | 184567.948 | 99.11 |
| ^3A2 | 3 | 0.9127600 | 24.83746 | 200327.670 | 99.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.1131971701
2 ^1A1 -457.9044766980
3 ^1A1 -457.8773654104
1 ^3A1 -458.1271143968
2 ^3A1 -457.9893420804
3 ^3A1 -457.9412094576
1 ^1B1 -458.2896191615
2 ^1B1 -458.0726453529
3 ^1B1 -457.8353991028
1 ^3B1 -458.3042667935
2 ^3B1 -458.1229807456
3 ^3B1 -457.8685601589
1 ^1B2 -458.2896191615
2 ^1B2 -458.0726453529
3 ^1B2 -457.8353991028
1 ^3B2 -458.3042667935
2 ^3B2 -458.1229807456
3 ^3B2 -457.8685601589
1 ^1A2 -457.8785700682
2 ^1A2 -457.8773653496
3 ^1A2 -457.7650476677
1 ^3A2 -457.9134753867
2 ^3A2 -457.8779208057
3 ^3A2 -457.8061142280
Total SCF energy: -458.5595894653
Total RSTAR energy: -458.7188742631
Total CC3 energy: -458.7208743506
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6047778 | 16.45684 | 132733.387 | 94.50 |
| ^1A1 | 2 | 0.8132543 | 22.12978 | 178488.692 | 95.44 |
| ^1A1 | 3 | 0.8392559 | 22.83732 | 184195.384 | 97.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5910986 | 16.08461 | 129731.152 | 98.52 |
| ^3A1 | 2 | 0.7284313 | 19.82162 | 159872.187 | 99.38 |
| ^3A1 | 3 | 0.7764657 | 21.12871 | 170414.531 | 99.29 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4283676 | 11.65648 | 94015.822 | 96.90 |
| ^1B1 | 2 | 0.6444458 | 17.53626 | 141439.499 | 97.37 |
| ^1B1 | 3 | 0.8822028 | 24.00596 | 193621.138 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4138308 | 11.26091 | 90825.355 | 99.15 |
| ^3B1 | 2 | 0.5945263 | 16.17788 | 130483.436 | 99.46 |
| ^3B1 | 3 | 0.8493923 | 23.11314 | 186420.063 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4283676 | 11.65648 | 94015.822 | 96.90 |
| ^1B2 | 2 | 0.6444458 | 17.53626 | 141439.499 | 97.37 |
| ^1B2 | 3 | 0.8822028 | 24.00596 | 193621.138 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4138308 | 11.26091 | 90825.355 | 99.15 |
| ^3B2 | 2 | 0.5945263 | 16.17788 | 130483.436 | 99.46 |
| ^3B2 | 3 | 0.8493923 | 23.11314 | 186420.063 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8383956 | 22.81391 | 184006.568 | 97.18 |
| ^1A2 | 2 | 0.8392561 | 22.83732 | 184195.430 | 96.74 |
| ^1A2 | 3 | 0.9520116 | 25.90555 | 208942.383 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8034864 | 21.86398 | 176344.889 | 99.36 |
| ^3A2 | 2 | 0.8386834 | 22.82173 | 184069.718 | 98.89 |
| ^3A2 | 3 | 0.9111235 | 24.79293 | 199968.502 | 99.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.1160965326
2 ^1A1 -457.9076200251
3 ^1A1 -457.8816184211
1 ^3A1 -458.1297757226
2 ^3A1 -457.9924430620
3 ^3A1 -457.9444086102
1 ^1B1 -458.2925067411
2 ^1B1 -458.0764285686
3 ^1B1 -457.8386715276
1 ^3B1 -458.3070435804
2 ^3B1 -458.1263480666
3 ^3B1 -457.8714820366
1 ^1B2 -458.2925067411
2 ^1B2 -458.0764285686
3 ^1B2 -457.8386715276
1 ^3B2 -458.3070435804
2 ^3B2 -458.1263480666
3 ^3B2 -457.8714820366
1 ^1A2 -457.8824787318
2 ^1A2 -457.8816182132
3 ^1A2 -457.7688627958
1 ^3A2 -457.9173879087
2 ^3A2 -457.8821909985
3 ^3A2 -457.8097508071
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 113.354 46.086
Date and time (Linux) : Thu Jan 16 08:24:45 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 54 seconds
Total wall time used in DALTON: 46.16 seconds
Date and time (Linux) : Thu Jan 16 08:24:45 2020
Host name : nazare094.cluster
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